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.

Roadmap for import of sustainable biomass. Elaboration of transition path 2. Realisation of the Biomass Import Chain

International Nuclear Information System (INIS)

Faaij, A.

2006-12-01

The main objective of the activities described in this document is to formulate a transition path for realizing sustainable biomass import chains. The following elements are crucial in this process: definition of required activities (research, demonstration, technology development), as well as a description of main uncertainties and barriers; setting up a time path and assessing costs (government investments and market investments); and engaging the main actors in the Netherlands, making an inventory of the current positions and motivation to contribute to the realization of sustainable biomass import chains. This document sketches a road map for the development of sustainable biomass import capacity in time, especially from a national point of view. [mk] [nl

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.

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.

IntPath--an integrated pathway gene relationship database for model organisms and important pathogens.

Science.gov (United States)

Zhou, Hufeng; Jin, Jingjing; Zhang, Haojun; Yi, Bo; Wozniak, Michal; Wong, Limsoon

2012-01-01

Pathway data are important for understanding the relationship between genes, proteins and many other molecules in living organisms. Pathway gene relationships are crucial information for guidance, prediction, reference and assessment in biochemistry, computational biology, and medicine. Many well-established databases--e.g., KEGG, WikiPathways, and BioCyc--are dedicated to collecting pathway data for public access. However, the effectiveness of these databases is hindered by issues such as incompatible data formats, inconsistent molecular representations, inconsistent molecular relationship representations, inconsistent referrals to pathway names, and incomprehensive data from different databases. In this paper, we overcome these issues through extraction, normalization and integration of pathway data from several major public databases (KEGG, WikiPathways, BioCyc, etc). We build a database that not only hosts our integrated pathway gene relationship data for public access but also maintains the necessary updates in the long run. This public repository is named IntPath (Integrated Pathway gene relationship database for model organisms and important pathogens). Four organisms--S. cerevisiae, M. tuberculosis H37Rv, H. Sapiens and M. musculus--are included in this version (V2.0) of IntPath. IntPath uses the "full unification" approach to ensure no deletion and no introduced noise in this process. Therefore, IntPath contains much richer pathway-gene and pathway-gene pair relationships and much larger number of non-redundant genes and gene pairs than any of the single-source databases. The gene relationships of each gene (measured by average node degree) per pathway are significantly richer. The gene relationships in each pathway (measured by average number of gene pairs per pathway) are also considerably richer in the integrated pathways. Moderate manual curation are involved to get rid of errors and noises from source data (e.g., the gene ID errors in WikiPathways and

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

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)

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.

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.

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.

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

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

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...

Electro-induced reactions of biologically important molecules

International Nuclear Information System (INIS)

Kocisek, J.

2010-01-01

The thesis presents the results of research activities in the field of electron interactions with biologically relevant molecules which was carried out during my PhD studies at the Department of Experimental Physics, Comenius University in Bratislava. Electron induced interactions with biologically relevant molecules were experimentally studied using crossed electron-molecule beams experiment. The obtained results, were presented in four publications in international scientific journals. First study of deals with electron impact ionisation of furanose alcohols [see 1. in list of author publications on page 22]. It has been motivated by most important works in the field of electron induced damages of DNA bases [4]. Studied 3-hydroxytetrahydrofuran and tetrahydrofurfuryl alcohol, are important model molecules for more complex biological systems (e.g. deoxyribose).The influence of hydroxyl group on stabilisation of the positive ions of the molecules, together with the stability of furan ring in ionized form are main themes of the study. The studies of small amides and aminoacids are connected to scientific studies in the field of formation of the aminoacids and other biologically relevant molecules in space and works trying to explain electron induced processes in more complex molecules[12, 13, 24]. The most important results were obtained for aminoacid Serine [see 2. in list of author publications on page 22]. We have showed that additional OH group of Serine considerably lower the reaction enthalpy limit of reactions resulting to formation of neutral water molecules, in comparison to other amino acids. Also the study of (M-H)- reaction channel using the electron beam with FWHM under 100 meV is of high importance in the field. The last part of the thesis is focused on the electron interactions with organosilane compounds. Materials prepared from organosilane molecules in plasmas have wide range of applications in both biology and medicine. We have studied electron

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

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

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…

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

Study of astrophysically important resonant states in 30 S using the 32S(p,t30 S reaction

Directory of Open Access Journals (Sweden)

Wrede C.

2010-03-01

Full Text Available A small fraction (< 1% of presolar SiC grains is suggested to have been formed in the ejecta of classical novae. The 29P(p,γ30S reaction plays an important role in understanding the Si isotopic abundances in such grains, which in turn provide us with information on the nature of the probable white dwarf progenitor’s core, as well as the peak temperatures achieved during nova outbursts, and thus the nova nucleosynthetic path. The 29P(p,γ30S reaction rate at nova temperatures is determined by two low-lying 3+ and 2+ resonances above the proton threshold at 4399 keV in 30S. Despite several experimental studies in the past, however, only one of these two states has only been observed very recently. We have studied the 30S nuclear structure via the 32S(p,t 30S reaction at 5 laboratory angles between 9° to 62°. We have observed 14 states, eleven of which are above the proton threshold, including two levels at 4692.7 ± 4.5 keV and 4813.8 ± 3.4 keV that are candidates for the 3+ and the previously “issing” 2+ state, respectively.

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.

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.

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)

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.

Applications of a simple dynamical model to the reaction path Hamiltonian: tunneling corrections to rate constants, product state distributions, line widths of local mode overtones, and mode specificity in unimolecular decomposition

International Nuclear Information System (INIS)

Cerjan, C.J.; Shi, S.; Miller, W.H.

1982-01-01

A simple but often reasonably accurate dynamical model--a synthesis of the semiclassical perturbation (SCP) approximation of Miller and Smith and the infinite order sudden (IOS) approximation--has been shown previously to take an exceptionally simple form when applied to the reaction path Hamiltonian derived by Miller, Handy, and Adams. This paper shows how this combined SCP-IOS reaction path model can be used to provide a simple but comprehensive description of a variety of phenomena in the dynamics of polyatomic molecules

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)

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-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

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.

Communication: importance sampling including path correlation in semiclassical initial value representation calculations for time correlation functions.

Science.gov (United States)

Pan, Feng; Tao, Guohua

2013-03-07

Full semiclassical (SC) initial value representation (IVR) for time correlation functions involves a double phase space average over a set of two phase points, each of which evolves along a classical path. Conventionally, the two initial phase points are sampled independently for all degrees of freedom (DOF) in the Monte Carlo procedure. Here, we present an efficient importance sampling scheme by including the path correlation between the two initial phase points for the bath DOF, which greatly improves the performance of the SC-IVR calculations for large molecular systems. Satisfactory convergence in the study of quantum coherence in vibrational relaxation has been achieved for a benchmark system-bath model with up to 21 DOF.

The importance of position and path repeatability on force at the knee during six-DOF joint motion.

Science.gov (United States)

Darcy, Shon P; Gil, Jorge E; Woo, Savio L-Y; Debski, Richard E

2009-06-01

Mechanical devices, such as robotic manipulators have been designed to measure joint and ligament function because of their ability to position a diarthrodial joint in six degrees-of-freedom with fidelity. However, the precision and performance of these testing devices vary. Therefore, the objective of this study was to determine the effect of systematic errors in position and path repeatability of two high-payload robotic manipulators (Manipulators 1 and 2) on the resultant forces at the knee. Using a porcine knee, the position and path repeatability of these manipulators were determined during passive flexion-extension with a coordinate measuring machine. The position repeatability of Manipulator 1 was 0.3 mm in position and 0.2 degrees in orientation while Manipulator 2 had a better position repeatability of 0.1 mm in position and 0.1 degrees in orientation throughout the range of positions examined. The corresponding variability in the resultant force at the knee for these assigned positions was 32+/-33 N for Manipulator 1 and 4+/-1 N for Manipulator 2. Furthermore, the repeatability of the trajectory of each manipulator while moving between assigned positions (path repeatability) was 0.8 mm for Manipulator 1 while the path repeatability for Manipulator 2 was improved (0.1 mm). These path discrepancies produced variability in the resultant force at the knee of 44+/-24 and 21+/-8 N, respectively, for Manipulators 1 and 2 primarily due to contact between the articular surfaces of the tibia and femur. Therefore, improved position and path repeatability yields lower variability in the resultant forces at the knee. Although position repeatability has been the most common criteria for evaluating biomechanical testing devices, the current study has clearly demonstrated that path repeatability can have an even larger effect on the variability in resultant force at the knee. Consequently, the repeatability of the path followed by the joint throughout its prescribed

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

The importance of the electron mean free path for superconducting radio-frequency cavities

Science.gov (United States)

Maniscalco, J. T.; Gonnella, D.; Liepe, M.

2017-01-01

Impurity-doping of niobium is an exciting new technology in the field of superconducting radio-frequency accelerators, producing cavities with record-high quality factor Q0 and Bardeen-Cooper-Schrieffer surface resistance that decreases with increasing radio-frequency field. Recent theoretical work has offered a promising explanation for this so-called "anti-Q-slope," but the link between the decreasing surface resistance and the shortened electron mean free path of doped cavities has remained elusive. In this work, we investigate this link, finding that the magnitude of this decrease varies directly with the mean free path: shorter mean free paths correspond to stronger anti-Q-slopes. We draw a theoretical connection between the mean free path and the overheating of the quasiparticles, which leads to the reduction of the anti-Q-slope towards the normal Q-slope of long-mean-free-path cavities. We also investigate the sensitivity of the residual resistance to trapped magnetic flux, a property that is greatly enhanced for doped cavities, and calculate an optimal doping regime for a given amount of trapped flux.

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.

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.

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.

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

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.

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

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...

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.

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

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.

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

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.

The 152Sm(p,n) reaction and its astrophysical importance

International Nuclear Information System (INIS)

Pohl, Moritz

2014-01-01

Within the nucleosynthetic processes of the slow neutron-capture reaction network (called the s process) the so called branching points, unstable isotopes where different nuclear reactions are competing, are important to understand. For modeling and calculating the nucleosynthesis and compare the resulting abundances to the observed ones, it is indispensable to know the branching ratios as well as the corresponding cross sections. A great challenge in measuring those rates in experiments may be the radioactivity of the isotopes involved, which can make it nearly impossible to manufacture the needed targets. In addition, in stellar environments the excited states of isotopes can be in equilibrium with the ground state, affecting the half-lives and the branching ratios significantly. The isotope 152 Eu is such a branching point, with neutron captures and β-decays competing. Those challenges were approached in the s405 experiment performed at the GSI Helmholtzzentrum fuer Schwerionenforschung GmbH: the challenge the challenge of the radioactivity can be approached by experiments carried out in inverse kinematics with radioactive beams, solving the problem of unstable targets. Also a reversed reaction was used to access the excited states of the studied isotope. The performed 152 Sm(p,n) 152 Eu is a pioneering attempt to use those methods on heavy ions. The (p,n) reaction was used as a substitute for electron capture, the focus lies on reactions with low-momentum transfers, resulting in the emission of low-energy neutrons. The new developed low-energy detector array LENA was put to test for the fist time in the s405 experiment.

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.)

The importance of the tensor interaction in the (7Li, 7Be) reaction

International Nuclear Information System (INIS)

Dodd, A.C.; Clarke, N.M.; Coopersmith, J.; Griffiths, R.J.; Pearce, K.I.; Stanley, B.; Cook, J.

1985-01-01

Data for the 28 Si( 7 Li, 7 Be) 28 Al reaction at 72 MeV and for the 26 Mg( 7 Li, 7 Be) 26 Na reaction at 88 MeV are presented together with one-step DWBA calculations using microscopic form factors. The tensor interaction is shown to be important to explain the structureless nature of the angular distributions. (author)

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.

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

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

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.

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.

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.

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.

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.

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.

Tattoo-Associated Skin Reaction: The Importance of an Early Diagnosis and Proper Treatment

Science.gov (United States)

Bassi, Andrea; Campolmi, Piero; Cannarozzo, Giovanni; Conti, Rossana; Bruscino, Nicola; Gola, Massimo; Ermini, Stefano; Massi, Daniela; Moretti, Silvia

2014-01-01

Tattoo is going to be a very common practice especially among young people and we are witnessing a gradual increase of numerous potential complications to tattoo placement which are often seen by physicians, but generally unknown to the public. The most common skin reactions to tattoo include a transient acute inflammatory reaction due to trauma of the skin with needles and medical complications such as superficial and deep local infections, systemic infections, allergic contact dermatitis, photodermatitis, granulomatous and lichenoid reactions, and skin diseases localized on tattooed area (eczema, psoriasis, lichen, and morphea). Next to these inflammatory skin reactions we have to consider also the possibility of the development of cutaneous conditions such as pseudolymphomatous reactions and pseudoepitheliomatous hyperplasia. The aim of this study is to underline the importance of an early diagnosis by performing a histological examination especially when we are in front of suspected papulonodular lesions arising from a tattoo, followed by a proper treatment, since cutaneous neoplastic evolution is known to be a rare but possible complication. PMID:25147796

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.

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.

Importance of the tensor interaction in the (/sup 7/Li, /sup 7/Be) reaction

Energy Technology Data Exchange (ETDEWEB)

Dodd, A.C.; Clarke, N.M.; Coopersmith, J.; Griffiths, R.J.; Pearce, K.I.; Stanley, B.; Cook, J.

1985-09-01

Data for the /sup 28/Si(/sup 7/Li, /sup 7/Be)/sup 28/Al reaction at 72 MeV and for the /sup 26/Mg(/sup 7/Li, /sup 7/Be)/sup 26/Na reaction at 88 MeV are presented together with one-step DWBA calculations using microscopic form factors. The tensor interaction is shown to be important to explain the structureless nature of the angular distributions.

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.

Importance of vegetation, topography and flow paths for water transit times of base flow in alpine headwater catchments

Directory of Open Access Journals (Sweden)

M. H. Mueller

2013-04-01

Full Text Available The mean transit time (MTT of water in a catchment gives information about storage, flow paths, sources of water and thus also about retention and release of solutes in a catchment. To our knowledge there are only a few catchment studies on the influence of vegetation cover changes on base flow MTTs. The main changes in vegetation cover in the Swiss Alps are massive shrub encroachment and forest expansion into formerly open habitats. Four small and relatively steep headwater catchments in the Swiss Alps (Ursern Valley were investigated to relate different vegetation cover to water transit times. Time series of water stable isotopes were used to calculate MTTs. The high temporal variation of the stable isotope signals in precipitation was strongly dampened in stream base flow samples. MTTs of the four catchments were 70 to 102 weeks. The strong dampening of the stable isotope input signal as well as stream water geochemistry points to deeper flow paths and mixing of waters of different ages at the catchments' outlets. MTTs were neither related to topographic indices nor vegetation cover. The major part of the quickly infiltrating precipitation likely percolates through fractured and partially karstified deeper rock zones, which increases the control of bedrock flow paths on MTT. Snow accumulation and the timing of its melt play an important role for stable isotope dynamics during spring and early summer. We conclude that, in mountainous headwater catchments with relatively shallow soil layers, the hydrogeological and geochemical patterns (i.e. geochemistry, porosity and hydraulic conductivity of rocks and snow dynamics influence storage, mixing and release of water in a stronger way than vegetation cover or topography do.

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.

Insights into the importance of oxygen functional groups in carbon reactions with oxygen containing gases

International Nuclear Information System (INIS)

John Zhu, Max Lu

2005-01-01

The role of pore structure of carbon in carbon-related adsorptions and reactions has been extensively investigated. However the studies on the role of surface chemistry of carbon are limited. In this paper, we present the importance of oxygen functional groups in carbon reactions with oxygen-containing gases. It is found that there is a good correlation between the electronic structures and reactivities of carbon edge sites. Zigzag sites are more active in oxygen adsorption because of the unpaired electrons and armchair sites are less active in oxygen adsorption due to the triple character. However, the desorption of semi-quinone oxygen from zigzag sites needs a bond energy ca. 30% higher than that of o-quinone oxygen from armchair edge sites. CO 2 and H 2 O adsorb on carbon surface much less favorably than O 2 . H 2 O is first physically adsorbed on the virgin graphite surface followed by chemisorption through oxygen atom approaching the carbon edge site and the movements of two hydrogen atoms to produce H 2 . The adsorption mechanism of H 2 O is different from that for CO 2 , but the final result is quite similar, i.e. producing only semi-quinone oxygen. Based upon the above studies, a new generalized mechanism, as shown in Fig. 1, is developed and can account for all the important kinetic phenomena of carbon-gas reactions. The key point is that in CO 2 /H 2 O-carbon reaction only semi-quinone formed; while, in O 2 -carbon reaction, semi-quinone, o-quinone (at lower pressure), and off-plane epoxy oxygen (at relatively higher pressure) can be formed. This is the main reason for the different reaction kinetics of O 2 -carbon reaction and CO 2 /H 2 O-carbon reactions as observed experimentally. The oxygen functional groups of carbon can be characterized by XPS, PZC (point of zero charge), IEP (isoelectric point) and TPD (temperature-programmed desorption), which were used in our previous studies. We treated the carbon surface with different acids, finding that HNO 3

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.

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.

Tracing Technological Development Trajectories: A Genetic Knowledge Persistence-Based Main Path Approach.

Directory of Open Access Journals (Sweden)

Hyunseok Park

Full Text Available The aim of this paper is to propose a new method to identify main paths in a technological domain using patent citations. Previous approaches for using main path analysis have greatly improved our understanding of actual technological trajectories but nonetheless have some limitations. They have high potential to miss some dominant patents from the identified main paths; nonetheless, the high network complexity of their main paths makes qualitative tracing of trajectories problematic. The proposed method searches backward and forward paths from the high-persistence patents which are identified based on a standard genetic knowledge persistence algorithm. We tested the new method by applying it to the desalination and the solar photovoltaic domains and compared the results to output from the same domains using a prior method. The empirical results show that the proposed method can dramatically reduce network complexity without missing any dominantly important patents. The main paths identified by our approach for two test cases are almost 10x less complex than the main paths identified by the existing approach. The proposed approach identifies all dominantly important patents on the main paths, but the main paths identified by the existing approach miss about 20% of dominantly important patents.

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.

On the optical path length in refracting media

Science.gov (United States)

Hasbun, Javier E.

2018-04-01

The path light follows as it travels through a substance depends on the substance's index of refraction. This path is commonly known as the optical path length (OPL). In geometrical optics, the laws of reflection and refraction are simple examples for understanding the path of light travel from source to detector for constant values of the traveled substances' refraction indices. In more complicated situations, the Euler equation can be quite useful and quite important in optics courses. Here, the well-known Euler differential equation (EDE) is used to obtain the OPL for several index of refraction models. For pedagogical completeness, the OPL is also obtained through a modified Monte Carlo (MC) method, versus which the various results obtained through the EDE are compared. The examples developed should be important in projects involving undergraduate as well as graduate students in an introductory optics course. A simple matlab script (program) is included that can be modified by students who wish to pursue the subject further.

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.

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.

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.

Integrated robust controller for vehicle path following

Energy Technology Data Exchange (ETDEWEB)

Mashadi, Behrooz; Ahmadizadeh, Pouyan, E-mail: p-ahmadizadeh@iust.ac.ir; Majidi, Majid, E-mail: m-majidi@iust.ac.ir [Iran University of Science and Technology, School of Automotive Engineering (Iran, Islamic Republic of); Mahmoodi-Kaleybar, Mehdi, E-mail: m-mahmoodi-k@iust.ac.ir [Iran University of Science and Technology, School of Mechanical Engineering (Iran, Islamic Republic of)

2015-02-15

The design of an integrated 4WS+DYC control system to guide a vehicle on a desired path is presented. The lateral dynamics of the path follower vehicle is formulated by considering important parameters. To reduce the effect of uncertainties in vehicle parameters, a robust controller is designed based on a μ-synthesis approach. Numerical simulations are performed using a nonlinear vehicle model in MATLAB environment in order to investigate the effectiveness of the designed controller. Results of simulations show that the controller has a profound ability to making the vehicle track the desired path in the presence of uncertainties.

Integrated robust controller for vehicle path following

International Nuclear Information System (INIS)

Mashadi, Behrooz; Ahmadizadeh, Pouyan; Majidi, Majid; Mahmoodi-Kaleybar, Mehdi

2015-01-01

The design of an integrated 4WS+DYC control system to guide a vehicle on a desired path is presented. The lateral dynamics of the path follower vehicle is formulated by considering important parameters. To reduce the effect of uncertainties in vehicle parameters, a robust controller is designed based on a μ-synthesis approach. Numerical simulations are performed using a nonlinear vehicle model in MATLAB environment in order to investigate the effectiveness of the designed controller. Results of simulations show that the controller has a profound ability to making the vehicle track the desired path in the presence of uncertainties

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)

Analysis Of Economic Motivation When Individuals Choose An Educational Path

Directory of Open Access Journals (Sweden)

Viktor Anatolyevich Koksharov

2015-03-01

Full Text Available The authors consider the economic motivations when individuals choose an educational path. This line of research is relevant from both, the point of view of science — research of economic behavior of an individual, and the point of view of practice — allows to increase efficiency of investments in a human capital. The authors have developed the economic and mathematical model of choice of optimum educational paths by individuals. The model is realized in the software and approved on real data on more than 5,5 thousand students. For the analysis of the importance of rational economic expectations when an educational path has to be chosen, the paths chosen by students is compared and the educational paths optimum from the point of view of economic rationality are calculated. The analysis of the results has showed that mainly, the choice of educational paths happens according to the economic motivations. On the considered selection, 66 % of prospective students have chosen an optimum path from the point of view of economic preferences. The most significant factor providing development of optimum educational paths is an expectation of higher income upon completion of education — 22 % of all educational paths, and a possibility of cost-cutting of educating or state-subsidized education — 12 %. In our opinion, one of the most important practical results of the research of optimum educational path is the need to consider expectations of students and prospective student when developing a state policy of investment in human capital.

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

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

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.

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

Robust Adaptive Photon Tracing using Photon Path Visibility

DEFF Research Database (Denmark)

Hachisuka, Toshiya; Jensen, Henrik Wann

2011-01-01

We present a new adaptive photon tracing algorithm which can handle illumination settings that are considered difficult for photon tracing approaches such as outdoor scenes, close-ups of a small part of an illuminated region, and illumination coming through a small gap. The key contribution in our...... algorithm is the use of visibility of photon path as the importance function which ensures that our sampling algorithm focuses on paths that are visible from the given viewpoint. Our sampling algorithm builds on two recent developments in Markov chain Monte Carlo methods: adaptive Markov chain sampling...... and replica exchange. Using these techniques, each photon path is adaptively mutated and it explores the sampling space efficiently without being stuck at a local peak of the importance function. We have implemented this sampling approach in the progressive photon mapping algorithm which provides visibility...

Pump-shaped dump optimal control reveals the nuclear reaction pathway of isomerization of a photoexcited cyanine dye.

Science.gov (United States)

Dietzek, Benjamin; Brüggemann, Ben; Pascher, Torbjörn; Yartsev, Arkady

2007-10-31

Using optimal control as a spectroscopic tool we decipher the details of the molecular dynamics of the essential multidimensional excited-state photoisomerization - a fundamental chemical reaction of key importance in biology. Two distinct nuclear motions are identified in addition to the overall bond-twisting motion: Initially, the reaction is dominated by motion perpendicular to the torsion coordinate. At later times, a second optically active vibration drives the system along the reaction path to the bottom of the excited-state potential. The time scales of the wavepacket motion on a different part of the excited-state potential are detailed by pump-shaped dump optimal control. This technique offers new means to control a chemical reaction far from the Franck-Condon point of absorption and to map details of excited-state reaction pathways revealing unique insights into the underlying reaction mechanism.

Is H Atom Abstraction Important in the Reaction of Cl with 1-Alkenes?

Science.gov (United States)

Walavalkar, M P; Vijayakumar, S; Sharma, A; Rajakumar, B; Dhanya, S

2016-06-23

The relative yields of products of the reaction of Cl atoms with 1-alkenes (C4-C9) were determined to see whether H atom abstraction is an important channel and if it is to identify the preferred position of abstraction. The presence of all the possible positional isomers of long chain alkenones and alkenols among the products, along with chloroketones and chloroalcohols, confirms the occurrence of H atom abstraction. A consistent pattern of distribution of abstraction products is observed with oxidation at C4 (next to allyl) being the lowest and that at CH2 groups away from the double bond being the highest. This contradicts with the higher stability of allyl (C3) radical. For a better understanding of the relative reactivity, ab initio calculations at MP2/6-311+G (d,p) level of theory are carried out in the case of 1-heptene. The total rate coefficient, calculated using conventional transition state theory, was found to be in good agreement with the experimental value at room temperature. The preferred position of Cl atom addition is predicted to be the terminal carbon atom, which matches with the experimental observation, whereas the rate coefficients calculated for individual channels of H atom abstraction do not explain the observed pattern of products. The distribution of abstraction products except at C4 is found to be better explained by reported structure activity relationship, developed from experimental rate coefficient data. This implies the reactions to be kinetically dictated and emphasizes the importance of secondary reactions.

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

Which coordinate system for modelling path integration?

Science.gov (United States)

Vickerstaff, Robert J; Cheung, Allen

2010-03-21

Path integration is a navigation strategy widely observed in nature where an animal maintains a running estimate, called the home vector, of its location during an excursion. Evidence suggests it is both ancient and ubiquitous in nature, and has been studied for over a century. In that time, canonical and neural network models have flourished, based on a wide range of assumptions, justifications and supporting data. Despite the importance of the phenomenon, consensus and unifying principles appear lacking. A fundamental issue is the neural representation of space needed for biological path integration. This paper presents a scheme to classify path integration systems on the basis of the way the home vector records and updates the spatial relationship between the animal and its home location. Four extended classes of coordinate systems are used to unify and review both canonical and neural network models of path integration, from the arthropod and mammalian literature. This scheme demonstrates analytical equivalence between models which may otherwise appear unrelated, and distinguishes between models which may superficially appear similar. A thorough analysis is carried out of the equational forms of important facets of path integration including updating, steering, searching and systematic errors, using each of the four coordinate systems. The type of available directional cue, namely allothetic or idiothetic, is also considered. It is shown that on balance, the class of home vectors which includes the geocentric Cartesian coordinate system, appears to be the most robust for biological systems. A key conclusion is that deducing computational structure from behavioural data alone will be difficult or impossible, at least in the absence of an analysis of random errors. Consequently it is likely that further theoretical insights into path integration will require an in-depth study of the effect of noise on the four classes of home vectors. Copyright 2009 Elsevier Ltd

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.

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.

Field theory a path integral approach

CERN Document Server

Das, Ashok

2006-01-01

This unique book describes quantum field theory completely within the context of path integrals. With its utility in a variety of fields in physics, the subject matter is primarily developed within the context of quantum mechanics before going into specialized areas.Adding new material keenly requested by readers, this second edition is an important expansion of the popular first edition. Two extra chapters cover path integral quantization of gauge theories and anomalies, and a new section extends the supersymmetry chapter, where singular potentials in supersymmetric systems are described.

Path Searching Based Fault Automated Recovery Scheme for Distribution Grid with DG

Science.gov (United States)

Xia, Lin; Qun, Wang; Hui, Xue; Simeng, Zhu

2016-12-01

Applying the method of path searching based on distribution network topology in setting software has a good effect, and the path searching method containing DG power source is also applicable to the automatic generation and division of planned islands after the fault. This paper applies path searching algorithm in the automatic division of planned islands after faults: starting from the switch of fault isolation, ending in each power source, and according to the line load that the searching path traverses and the load integrated by important optimized searching path, forming optimized division scheme of planned islands that uses each DG as power source and is balanced to local important load. Finally, COBASE software and distribution network automation software applied are used to illustrate the effectiveness of the realization of such automatic restoration program.

Static and Dynamic Path Planning Using Incremental Heuristic Search

OpenAIRE

Khattab, Asem

2018-01-01

Path planning is an important component in any highly automated vehicle system. In this report, the general problem of path planning is considered first in partially known static environments where only static obstacles are present but the layout of the environment is changing as the agent acquires new information. Attention is then given to the problem of path planning in dynamic environments where there are moving obstacles in addition to the static ones. Specifically, a 2D car-like agent t...

Quadcopter Path Following Control Design Using Output Feedback with Command Generator Tracker LOS Based At Square Path

Science.gov (United States)

Nugraha, A. T.; Agustinah, T.

2018-01-01

Quadcopter an unstable system, underactuated and nonlinear in quadcopter control research developments become an important focus of attention. In this study, following the path control method for position on the X and Y axis, used structure-Generator Tracker Command (CGT) is tested. Attitude control and position feedback quadcopter is compared using the optimal output. The addition of the H∞ performance optimal output feedback control is used to maintain the stability and robustness of quadcopter. Iterative numerical techniques Linear Matrix Inequality (LMI) is used to find the gain controller. The following path control problems is solved using the method of LQ regulators with output feedback. Simulations show that the control system can follow the paths that have been defined in the form of a reference signal square shape. The result of the simulation suggest that the method which used can bring the yaw angle at the expected value algorithm. Quadcopter can do automatically following path with cross track error mean X=0.5 m and Y=0.2 m.

Teleconnection Paths via Climate Network Direct Link Detection.

Science.gov (United States)

Zhou, Dong; Gozolchiani, Avi; Ashkenazy, Yosef; Havlin, Shlomo

2015-12-31

Teleconnections describe remote connections (typically thousands of kilometers) of the climate system. These are of great importance in climate dynamics as they reflect the transportation of energy and climate change on global scales (like the El Niño phenomenon). Yet, the path of influence propagation between such remote regions, and weighting associated with different paths, are only partially known. Here we propose a systematic climate network approach to find and quantify the optimal paths between remotely distant interacting locations. Specifically, we separate the correlations between two grid points into direct and indirect components, where the optimal path is found based on a minimal total cost function of the direct links. We demonstrate our method using near surface air temperature reanalysis data, on identifying cross-latitude teleconnections and their corresponding optimal paths. The proposed method may be used to quantify and improve our understanding regarding the emergence of climate patterns on global scales.

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

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

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)

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.

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.

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.

Path Integrals in Quantum Mechanics

International Nuclear Information System (INIS)

Chetouani, L

2005-01-01

By treating path integrals the author, in this book, places at the disposal of the reader a modern tool for the comprehension of standard quantum mechanics. Thus the most important applications, such as the tunnel effect, the diffusion matrix, etc, are presented from an original point of view on the action S of classical mechanics while having it play a central role in quantum mechanics. What also emerges is that the path integral describes these applications more richly than are described traditionally by differential equations, and consequently explains them more fully. The book is certainly of high quality in all aspects: original in presentation, rigorous in the demonstrations, judicious in the choice of exercises and, finally, modern, for example in the treatment of the tunnel effect by the method of instantons. Moreover, the correspondence that exists between classical and quantum mechanics is well underlined. I thus highly recommend this book (the French version being already available) to those who wish to familiarize themselves with formulation by path integrals. They will find, in addition, interesting topics suitable for exploring further. (book review)

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

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)

Redox zonation for different groundwater flow paths during bank filtration: a case study at Liao River, Shenyang, northeastern China

Science.gov (United States)

Su, Xiaosi; Lu, Shuai; Yuan, Wenzhen; Woo, Nam Chil; Dai, Zhenxue; Dong, Weihong; Du, Shanghai; Zhang, Xinyue

2018-03-01

The spatial and temporal distribution of redox zones in an aquifer is important when designing groundwater supply systems. Redox zonation can have direct or indirect control of the biological and chemical reactions and mobility of pollutants. In this study, redox conditions are characterized by interpreting the hydrogeological conditions and water chemistry in groundwater during bank infiltration at a site in Shenyang, northeast China. The relevant redox processes and zonal differences in a shallow flow path and deeper flow path at the field scale were revealed by monitoring the redox parameters and chemistry of groundwater near the Liao River. The results show obvious horizontal and vertical components of redox zones during bank filtration. Variations in the horizontal extent of the redox zone were controlled by the different permeabilities of the riverbed sediments and aquifer with depth. Horizontally, the redox zone was situated within 17 m of the riverbank for the shallow flow path and within 200 m for the deep flow path. The vertical extent of the redox zone was affected by precipitation and seasonal river floods and extended to 10 m below the surface. During bank filtration, iron and manganese oxides or hydroxides were reductively dissolved, and arsenic that was adsorbed onto the medium surface or coprecipitated is released into the groundwater. This leads to increased arsenic content in groundwater, which poses a serious threat to water supply security.

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.)

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.

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.

Computing paths and cycles in biological interaction graphs

Directory of Open Access Journals (Sweden)

von Kamp Axel

2009-06-01

Full Text Available Abstract Background Interaction graphs (signed directed graphs provide an important qualitative modeling approach for Systems Biology. They enable the analysis of causal relationships in cellular networks and can even be useful for predicting qualitative aspects of systems dynamics. Fundamental issues in the analysis of interaction graphs are the enumeration of paths and cycles (feedback loops and the calculation of shortest positive/negative paths. These computational problems have been discussed only to a minor extent in the context of Systems Biology and in particular the shortest signed paths problem requires algorithmic developments. Results We first review algorithms for the enumeration of paths and cycles and show that these algorithms are superior to a recently proposed enumeration approach based on elementary-modes computation. The main part of this work deals with the computation of shortest positive/negative paths, an NP-complete problem for which only very few algorithms are described in the literature. We propose extensions and several new algorithm variants for computing either exact results or approximations. Benchmarks with various concrete biological networks show that exact results can sometimes be obtained in networks with several hundred nodes. A class of even larger graphs can still be treated exactly by a new algorithm combining exhaustive and simple search strategies. For graphs, where the computation of exact solutions becomes time-consuming or infeasible, we devised an approximative algorithm with polynomial complexity. Strikingly, in realistic networks (where a comparison with exact results was possible this algorithm delivered results that are very close or equal to the exact values. This phenomenon can probably be attributed to the particular topology of cellular signaling and regulatory networks which contain a relatively low number of negative feedback loops. Conclusion The calculation of shortest positive

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

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.

Path to Prosperity

OpenAIRE

Wolfowitz,Paul

2006-01-01

Paul Wolfowitz, President of the World Bank, discussed Singapore's remarkable progress along the road from poverty to prosperity which has also been discovered by many other countries in East Asia and around the world. He spoke of how each country must find its own path for people to pursue the same dreams of the chance to go to school, the security of a good job, and the ability to provide a better future for their children. Throughout the world, and importantly in the developing world, ther...

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

Reasoning on the Self-Organizing Incremental Associative Memory for Online Robot Path Planning

Science.gov (United States)

Kawewong, Aram; Honda, Yutaro; Tsuboyama, Manabu; Hasegawa, Osamu

Robot path-planning is one of the important issues in robotic navigation. This paper presents a novel robot path-planning approach based on the associative memory using Self-Organizing Incremental Neural Networks (SOINN). By the proposed method, an environment is first autonomously divided into a set of path-fragments by junctions. Each fragment is represented by a sequence of preliminarily generated common patterns (CPs). In an online manner, a robot regards the current path as the associative path-fragments, each connected by junctions. The reasoning technique is additionally proposed for decision making at each junction to speed up the exploration time. Distinct from other methods, our method does not ignore the important information about the regions between junctions (path-fragments). The resultant number of path-fragments is also less than other method. Evaluation is done via Webots physical 3D-simulated and real robot experiments, where only distance sensors are available. Results show that our method can represent the environment effectively; it enables the robot to solve the goal-oriented navigation problem in only one episode, which is actually less than that necessary for most of the Reinforcement Learning (RL) based methods. The running time is proved finite and scales well with the environment. The resultant number of path-fragments matches well to the environment.

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.

Points-Based Safe Path Planning of Continuum Robots

Directory of Open Access Journals (Sweden)

Khuram Shahzad

2015-07-01

Full Text Available Continuum robots exhibit great potential in a number of challenging applications where traditional rigid link robots pose certain limitations, e.g., working in unstructured environments. In order to enable the usage of continuum robots in safety-critical applications, such as surgery and nuclear decontamination, it is extremely important to ensure a safe path for the robot's movement. Existing algorithms for continuum robot path planning have certain limitations that need to be addressed. These include the fact that none of the algorithms provide safety assurance parameters and control for path planning. They are computationally expensive, applicable to a specific type of continuum robots, and mostly they do not incorporate design and kinematics constraints. In this paper, we propose a points-based path planning (PoPP algorithm for continuum robots that computes the path by imposing safety constraints and improves upon the limitations of existing approaches. In the algorithm, we exploit the constant curvature-bending property of continuum robots in their path planning process. The algorithm is computationally efficient and provides a good tradeoff between accuracy and efficiency that can be implemented to enable the safety-critical application of continuum robots. This algorithm also provides information regarding path volume and flexibility in movement. Simulation results confirm that the algorithm possesses promising potential for all types of continuum robots (following the constant curvature-bending property. We believe that this effectively balances the desired safety and efficiency requirements.

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

Exchange reaction between hydrogen and deuterium. I. Importance of surface reactions in the steady-state mechanism

Energy Technology Data Exchange (ETDEWEB)

Marteau, C; Gaillard-Cusin, F; James, H [Centre National de la Recherche Scientifique, 45 - Orleans-la-Source (France). Centre de Recherches sur la Chimie de Combustion et des Hautes Temperatures

1978-05-01

Investigation of heterogeneous initiation process of gas phase linear chain reactions is carried out through the study of H/sub 2/-D/sub 2/ exchange reaction. Experimental data under study concern mainly the stationary rate of HD formation and the prestationary proceeding. Steady-state method accounts for the first one of these data; it allows to clearly compare the wall process part to the part played by the homogeneous chain reaction towards HD formation. Activation energy of exchange elementary step between chemisorbed hydrogen (on silica) and gaseous deuterium has been evaluated: Esub(e1)=52+-1 Kcal/mole.

Kinetic constrained optimization of the golf swing hub path.

Science.gov (United States)

Nesbit, Steven M; McGinnis, Ryan S

2014-12-01

This study details an optimization of the golf swing, where the hand path and club angular trajectories are manipulated. The optimization goal was to maximize club head velocity at impact within the interaction kinetic limitations (force, torque, work, and power) of the golfer as determined through the analysis of a typical swing using a two-dimensional dynamic model. The study was applied to four subjects with diverse swing capabilities and styles. It was determined that it is possible for all subjects to increase their club head velocity at impact within their respective kinetic limitations through combined modifications to their respective hand path and club angular trajectories. The manner of the modifications, the degree of velocity improvement, the amount of kinetic reduction, and the associated kinetic limitation quantities were subject dependent. By artificially minimizing selected kinetic inputs within the optimization algorithm, it was possible to identify swing trajectory characteristics that indicated relative kinetic weaknesses of a subject. Practical implications are offered based upon the findings of the study. Key PointsThe hand path trajectory is an important characteristic of the golf swing and greatly affects club head velocity and golfer/club energy transfer.It is possible to increase the energy transfer from the golfer to the club by modifying the hand path and swing trajectories without increasing the kinetic output demands on the golfer.It is possible to identify relative kinetic output strengths and weakness of a golfer through assessment of the hand path and swing trajectories.Increasing any one of the kinetic outputs of the golfer can potentially increase the club head velocity at impact.The hand path trajectory has important influences over the club swing trajectory.

PathNet: a tool for pathway analysis using topological information

Directory of Open Access Journals (Sweden)

Dutta Bhaskar

2012-09-01

Full Text Available Abstract Background Identification of canonical pathways through enrichment of differentially expressed genes in a given pathway is a widely used method for interpreting gene lists generated from high-throughput experimental studies. However, most algorithms treat pathways as sets of genes, disregarding any inter- and intra-pathway connectivity information, and do not provide insights beyond identifying lists of pathways. Results We developed an algorithm (PathNet that utilizes the connectivity information in canonical pathway descriptions to help identify study-relevant pathways and characterize non-obvious dependencies and connections among pathways using gene expression data. PathNet considers both the differential expression of genes and their pathway neighbors to strengthen the evidence that a pathway is implicated in the biological conditions characterizing the experiment. As an adjunct to this analysis, PathNet uses the connectivity of the differentially expressed genes among all pathways to score pathway contextual associations and statistically identify biological relations among pathways. In this study, we used PathNet to identify biologically relevant results in two Alzheimer’s disease microarray datasets, and compared its performance with existing methods. Importantly, PathNet identified de-regulation of the ubiquitin-mediated proteolysis pathway as an important component in Alzheimer’s disease progression, despite the absence of this pathway in the standard enrichment analyses. Conclusions PathNet is a novel method for identifying enrichment and association between canonical pathways in the context of gene expression data. It takes into account topological information present in pathways to reveal biological information. PathNet is available as an R workspace image from http://www.bhsai.org/downloads/pathnet/.

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.

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).

Supersonic molecular beam experiments on surface chemical reactions.

Science.gov (United States)

Okada, Michio

2014-10-01

The interaction of a molecule and a surface is important in various fields, and in particular in complex systems like biomaterials and their related chemistry. However, the detailed understanding of the elementary steps in the surface chemistry, for example, stereodynamics, is still insufficient even for simple model systems. In this Personal Account, I review our recent studies of chemical reactions on single-crystalline Cu and Si surfaces induced by hyperthermal oxygen molecular beams and by oriented molecular beams, respectively. Studies of oxide formation on Cu induced by hyperthermal molecular beams demonstrate a significant role of the translational energy of the incident molecules. The use of hyperthermal molecular beams enables us to open up new chemical reaction paths specific for the hyperthermal energy region, and to develop new methods for the fabrication of thin films. On the other hand, oriented molecular beams also demonstrate the possibility of understanding surface chemical reactions in detail by varying the orientation of the incident molecules. The steric effects found on Si surfaces hint at new ways of material fabrication on Si surfaces. Controlling the initial conditions of incoming molecules is a powerful tool for finely monitoring the elementary step of the surface chemical reactions and creating new materials on surfaces. Copyright © 2014 The Chemical Society of Japan and Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Characterisation of hydrocarbonaceous overlayers important in metal-catalysed selective hydrogenation reactions

Energy Technology Data Exchange (ETDEWEB)

Lennon, David; Warringham, Robbie [School of Chemistry, Joseph Black Building, University of Glasgow, Glasgow G12 8QQ (United Kingdom); Guidi, Tatiana [ISIS Facility, STFC Rutherford Appleton Laboratory, Chilton, Didcot, Oxfordshire OX11 0QX (United Kingdom); Parker, Stewart F., E-mail: stewart.parker@stfc.ac.uk [ISIS Facility, STFC Rutherford Appleton Laboratory, Chilton, Didcot, Oxfordshire OX11 0QX (United Kingdom)

2013-12-12

Highlights: • Inelastic neutron scattering spectroscopy of a commercial dehydrogenation catalyst. • The overlayer present on the catalyst is predominantly aliphatic. • A population of strongly hydrogen bonded hydroxyls is also present. - Abstract: The hydrogenation of alkynes to alkenes over supported metal catalysts is an important industrial process and it has been shown that hydrocarbonaceous overlayers are important in controlling selectivity profiles of metal-catalysed hydrogenation reactions. As a model system, we have selected propyne hydrogenation over a commercial Pd(5%)/Al{sub 2}O{sub 3} catalyst. Inelastic neutron scattering studies show that the C–H stretching mode ranges from 2850 to 3063 cm{sup −1}, indicating the mostly aliphatic nature of the overlayer and this is supported by the quantification of the carbon and hydrogen on the surface. There is also a population of strongly hydrogen-bonded hydroxyls, their presence would indicate that the overlayer probably contains some oxygen functionality. There is little evidence for any olefinic or aromatic species. This is distinctly different from the hydrogen-poor overlayers that are deposited on Ni/Al{sub 2}O{sub 3} catalysts during methane reforming.

THE PITFALLS OF THE BLUE OCEAN STRATEGY IMPLICATIONS OF “THE SIX PATHS FRAMEWORK”

DEFF Research Database (Denmark)

Lindgren, Peter; Saghaug, Kristin Margrethe; Clemmensen, Suberia

The Blue Ocean Strategy (Kim & Mauborgne 2005) has been one of the most important analytical techniques related to the area of innovation and new business model (BM) innovation since 2005. Today many consultancies and managers responsible for innovation use the Blue Ocean framework as one...... of their top 5 innovation tools. Addressing the Blue Ocean framework’s tools, this paper will accentuate the importance of using the Six Paths framework carefully when generating new business models. It is important to understand The Six Paths frame work’s foundation – value. This paper address the questions......: What does it mean to innovate values related to the Six Paths framework? and What are the implications, challenges and pitfalls of the Blue Ocean Strategy’s Six Paths frame work – related to exploring and developing the values inherent in the company, when pursuing to create a new market?...

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…

Medial temporal lobe roles in human path integration.

Directory of Open Access Journals (Sweden)

Naohide Yamamoto

Full Text Available Path integration is a process in which observers derive their location by integrating self-motion signals along their locomotion trajectory. Although the medial temporal lobe (MTL is thought to take part in path integration, the scope of its role for path integration remains unclear. To address this issue, we administered a variety of tasks involving path integration and other related processes to a group of neurosurgical patients whose MTL was unilaterally resected as therapy for epilepsy. These patients were unimpaired relative to neurologically intact controls in many tasks that required integration of various kinds of sensory self-motion information. However, the same patients (especially those who had lesions in the right hemisphere walked farther than the controls when attempting to walk without vision to a previewed target. Importantly, this task was unique in our test battery in that it allowed participants to form a mental representation of the target location and anticipate their upcoming walking trajectory before they began moving. Thus, these results put forth a new idea that the role of MTL structures for human path integration may stem from their participation in predicting the consequences of one's locomotor actions. The strengths of this new theoretical viewpoint are discussed.

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...

The Internal and External Factors of Vocational Path Choice

OpenAIRE

Urbanavičiūtė, Ieva

2010-01-01

The main objective of the doctoral thesis was to analyze the features of one’s vocational path during the time of undergraduate studies. Undergraduate studies can be treated as a pathway of transition from school to the world of work. Therefore, it is especially important to identify what makes vocational choice successful during this period of time. In the study, several psychological success indicators of vocational path choice were distinguished. Moreover, the following factors were analyz...

Vehicle path-planning in three dimensions using optics analogs for optimizing visibility and energy cost

Science.gov (United States)

Rowe, Neil C.; Lewis, David H.

1989-01-01

Path planning is an important issue for space robotics. Finding safe and energy-efficient paths in the presence of obstacles and other constraints can be complex although important. High-level (large-scale) path planning for robotic vehicles was investigated in three-dimensional space with obstacles, accounting for: (1) energy costs proportional to path length; (2) turn costs where paths change trajectory abruptly; and (3) safety costs for the danger associated with traversing a particular path due to visibility or invisibility from a fixed set of observers. Paths optimal with respect to these cost factors are found. Autonomous or semi-autonomous vehicles were considered operating either in a space environment around satellites and space platforms, or aircraft, spacecraft, or smart missiles operating just above lunar and planetary surfaces. One class of applications concerns minimizing detection, as for example determining the best way to make complex modifications to a satellite without being observed by hostile sensors; another example is verifying there are no paths (holes) through a space defense system. Another class of applications concerns maximizing detection, as finding a good trajectory between mountain ranges of a planet while staying reasonably close to the surface, or finding paths for a flight between two locations that maximize the average number of triangulation points available at any time along the path.

The Atmospherically Important Reaction of Hydroxyl Radicals with Methyl Nitrate: A Theoretical Study Involving the Calculation of Reaction Mechanisms, Enthalpies, Activation Energies, and Rate Coefficients.

Science.gov (United States)

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

2017-09-07

A theoretical study, involving the calculation of reaction enthalpies, activation energies, mechanisms, and rate coefficients, was made of the reaction of hydroxyl radicals with methyl nitrate, an important process for methyl nitrate removal in the earth's atmosphere. Four reaction channels were considered: formation of H 2 O + CH 2 ONO 2 , CH 3 OOH + NO 2 , CH 3 OH + NO 3 , and CH 3 O + HNO 3 . For all channels, geometry optimization and frequency calculations were performed at the M06-2X/6-31+G** level, while relative energies were improved at the UCCSD(T*)-F12/CBS level. The major channel is found to be the H abstraction channel, to give the products H 2 O + CH 2 ONO 2 . The reaction enthalpy (ΔH 298 K RX ) of this channel is computed as -17.90 kcal mol -1 . Although the other reaction channels are also exothermic, their reaction barriers are high (>24 kcal mol -1 ), and therefore these reactions do not contribute to the overall rate coefficient in the temperature range considered (200-400 K). Pathways via three transition states were identified for the H abstraction channel. Rate coefficients were calculated for these pathways at various levels of variational transition state theory including tunneling. The results obtained are used to distinguish between two sets of experimental rate coefficients, measured in the temperature range of 200-400 K, one of which is approximately an order of magnitude greater than the other. This comparison, as well as the temperature dependence of the computed rate coefficients, shows that the lower experimental values are favored. The implications of the results to atmospheric chemistry are discussed.

Ab Initio Nuclear Structure and Reaction Calculations for Rare Isotopes

Energy Technology Data Exchange (ETDEWEB)

Draayer, Jerry P. [Louisiana State Univ., Baton Rouge, LA (United States)

2014-09-28

We have developed a novel ab initio symmetry-adapted no-core shell model (SA-NCSM), which has opened the intermediate-mass region for ab initio investigations, thereby providing an opportunity for first-principle symmetry-guided applications to nuclear structure and reactions for nuclear isotopes from the lightest p-shell systems to intermediate-mass nuclei. This includes short-lived proton-rich nuclei on the path of X-ray burst nucleosynthesis and rare neutron-rich isotopes to be produced by the Facility for Rare Isotope Beams (FRIB). We have provided ab initio descriptions of high accuracy for low-lying (including collectivity-driven) states of isotopes of Li, He, Be, C, O, Ne, Mg, Al, and Si, and studied related strong- and weak-interaction driven reactions that are important, in astrophysics, for further understanding stellar evolution, X-ray bursts and triggering of s, p, and rp processes, and in applied physics, for electron and neutrino-nucleus scattering experiments as well as for fusion ignition at the National Ignition Facility (NIF).

Ab Initio Nuclear Structure and Reaction Calculations for Rare Isotopes

International Nuclear Information System (INIS)

Draayer, Jerry P.

2014-01-01

We have developed a novel ab initio symmetry-adapted no-core shell model (SA-NCSM), which has opened the intermediate-mass region for ab initio investigations, thereby providing an opportunity for first-principle symmetry-guided applications to nuclear structure and reactions for nuclear isotopes from the lightest p-shell systems to intermediate-mass nuclei. This includes short-lived proton-rich nuclei on the path of X-ray burst nucleosynthesis and rare neutron-rich isotopes to be produced by the Facility for Rare Isotope Beams (FRIB). We have provided ab initio descriptions of high accuracy for low-lying (including collectivity-driven) states of isotopes of Li, He, Be, C, O, Ne, Mg, Al, and Si, and studied related strong- and weak-interaction driven reactions that are important, in astrophysics, for further understanding stellar evolution, X-ray bursts and triggering of s, p, and rp processes, and in applied physics, for electron and neutrino-nucleus scattering experiments as well as for fusion ignition at the National Ignition Facility (NIF).

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)

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)

Optimal Path Determination for Flying Vehicle to Search an Object

Science.gov (United States)

Heru Tjahjana, R.; Heri Soelistyo U, R.; Ratnasari, L.; Irawanto, B.

2018-01-01

In this paper, a method to determine optimal path for flying vehicle to search an object is proposed. Background of the paper is controlling air vehicle to search an object. Optimal path determination is one of the most popular problem in optimization. This paper describe model of control design for a flying vehicle to search an object, and focus on the optimal path that used to search an object. In this paper, optimal control model is used to control flying vehicle to make the vehicle move in optimal path. If the vehicle move in optimal path, then the path to reach the searched object also optimal. The cost Functional is one of the most important things in optimal control design, in this paper the cost functional make the air vehicle can move as soon as possible to reach the object. The axis reference of flying vehicle uses N-E-D (North-East-Down) coordinate system. The result of this paper are the theorems which say that the cost functional make the control optimal and make the vehicle move in optimal path are proved analytically. The other result of this paper also shows the cost functional which used is convex. The convexity of the cost functional is use for guarantee the existence of optimal control. This paper also expose some simulations to show an optimal path for flying vehicle to search an object. The optimization method which used to find the optimal control and optimal path vehicle in this paper is Pontryagin Minimum Principle.

Path modeling and process control

DEFF Research Database (Denmark)

Høskuldsson, Agnar; Rodionova, O.; Pomerantsev, A.

2007-01-01

and having three or more stages. The methods are applied to a process control of a multi-stage production process having 25 variables and one output variable. When moving along the process, variables change their roles. It is shown how the methods of path modeling can be applied to estimate variables...... be performed regarding the foreseeable output property y, and with respect to an admissible range of correcting actions for the parameters of the next stage. In this paper the basic principles of path modeling is presented. The mathematics is presented for processes having only one stage, having two stages...... of the next stage with the purpose of obtaining optimal or almost optimal quality of the output variable. An important aspect of the methods presented is the possibility of extensive graphic analysis of data that can provide the engineer with a detailed view of the multi-variate variation in data....

A novel communication mechanism based on node potential multi-path routing

Science.gov (United States)

Bu, Youjun; Zhang, Chuanhao; Jiang, YiMing; Zhang, Zhen

2016-10-01

With the network scales rapidly and new network applications emerge frequently, bandwidth supply for today's Internet could not catch up with the rapid increasing requirements. Unfortunately, irrational using of network sources makes things worse. Actual network deploys single-next-hop optimization paths for data transmission, but such "best effort" model leads to the imbalance use of network resources and usually leads to local congestion. On the other hand Multi-path routing can use the aggregation bandwidth of multi paths efficiently and improve the robustness of network, security, load balancing and quality of service. As a result, multi-path has attracted much attention in the routing and switching research fields and many important ideas and solutions have been proposed. This paper focuses on implementing the parallel transmission of multi next-hop data, balancing the network traffic and reducing the congestion. It aimed at exploring the key technologies of the multi-path communication network, which could provide a feasible academic support for subsequent applications of multi-path communication networking. It proposed a novel multi-path algorithm based on node potential in the network. And the algorithm can fully use of the network link resource and effectively balance network link resource utilization.

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.)

Analysis of critical paths for schedule control of nuclear power projects

International Nuclear Information System (INIS)

Shi Liangmin; Ma Limin; Fan Kai

2005-01-01

Study on the critical paths for the schedule control of nuclear power projects has been performed for reactor M310, based on the experiences from Daya Bay project and Ling Ao project. The study shows that the critical paths for the nuclear power project are from NI civil work, NI erection, commissioning of single systems directly serving the CFT to the joint-test. For NI civil work, the critical path is the main civil work of the reactor building, pre-stressing, handover of rooms for important areas, and key CW-erection interfaces; there are four critical paths for NI erection; For startup, two stages can be identified: commissioning of 16 single systems directly serving the CFT and joint-test. (authors)

Reliable Path Selection Problem in Uncertain Traffic Network after Natural Disaster

Directory of Open Access Journals (Sweden)

Jing Wang

2013-01-01

Full Text Available After natural disaster, especially for large-scale disasters and affected areas, vast relief materials are often needed. In the meantime, the traffic networks are always of uncertainty because of the disaster. In this paper, we assume that the edges in the network are either connected or blocked, and the connection probability of each edge is known. In order to ensure the arrival of these supplies at the affected areas, it is important to select a reliable path. A reliable path selection model is formulated, and two algorithms for solving this model are presented. Then, adjustable reliable path selection model is proposed when the edge of the selected reliable path is broken. And the corresponding algorithms are shown to be efficient both theoretically and numerically.

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....

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.)

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

The influence of parenting style on academic achievement and career path.

Science.gov (United States)

Zahed Zahedani, Zahra; Rezaee, Rita; Yazdani, Zahra; Bagheri, Sina; Nabeiei, Parisa

2016-07-01

Several factors affect the academic performance of college students and parenting style is one significant factor. The current study has been done with the purpose of investigating the relationship between parenting styles, academic achievement and career path of students at Shiraz University of Medical Sciences. This is a correlation study carried out at Shiraz University of Medical Sciences. Among 1600 students, 310 students were selected randomly as the sample. Baumrind's Parenting Style and Moqimi's Career Path questionnaires were used and the obtained scores were correlated with the students' transcripts. To study the relation between variables Pearson correlation coefficient was used. There was a significant relationship between authoritarian parenting style and educational success (p=0.03). Also findings showed a significant relationship between firm parenting style and Career Path of the students, authoritarian parenting style and Career Path of the students, educational success and Career Path of the students (p=0.001). Parents have an important role in identifying children's talent and guiding them. Mutual understanding and close relationship between parents and children are recommended. Therefore, it is recommended that the methods of correct interaction of parents and children be more valued and parents familiarize their children with roles of businesses in society and the need for employment in legitimate businesses and this important affair should be more emphasized through mass media and family training classes.

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....

Discovery of path nearby clusters in spatial networks

KAUST Repository

Shang, Shuo; Zheng, Kai; Jensen, Christian S.; Yang, Bin; Kalnis, Panos; Li, Guohe; Wen, Ji Rong

2015-01-01

The discovery of regions of interest in large cities is an important challenge. We propose and investigate a novel query called the path nearby cluster (PNC) query that finds regions of potential interest (e.g., sightseeing places and commercial

Child-rearing practices toward children with hemophilia: The relative importance of clinical characteristics and parental emotional reactions

NARCIS (Netherlands)

Banis, Hendrika; Suurmeijer, Th.P.B.M.; van Peer, D.R.

This study addresses the relative importance of clinical characteristics of the child and parental emotional reactions, to child-rearing practices towards children who suffer from hemophilia. The variables were assessed in a Dutch sample of 108 zero-to-twelve-year-old boys with hemophilia and their

An initial examination of tungsten geochemistry along groundwater flow paths

Science.gov (United States)

Dave, H. B.; Johannesson, K. H.

2008-12-01

elevated W in sulfidic waters of the Carrizo aquifer. We propose that the substantially lower W concentrations in Aquia groundwaters reflect the fact that these waters are suboxic and have not undergone sulfate reduction. Hence, the evolution of W concentrations in the Aquia aquifer is consistent with conservative behavior in these generally oxic to suboxic groundwaters. In summary, our data indicate that pH related adsorption/desorption reactions are the key factors controlling W concentrations in oxic and sub-oxic waters, whereas formation of thiotungstate complexes may be important in sulfidic/anoxic waters.

Modelling of groundwater flow and flow paths for a large regional domain in northeast Uppland. A three-dimensional, mathematical modelling of groundwater flows and flow paths on a super-regional scale, for different complexity levels of the flow domain

International Nuclear Information System (INIS)

Holmen, Johan G.; Stigsson, Martin; Marsic, Niko; Gylling, Bjoern

2003-12-01

The general purpose of this study is to estimate the groundwater flow for a large regional domain by use of groundwater models; and to do that with such a resolution (degree of detail) that important local properties of the flow system studied is represented in the established models. Based on the results of the groundwater modelling, we have compared different theoretical locations of a repository for nuclear waste, considering length and breakthrough time (advective flow) for flow paths from such a repository. The area studied is located in Sweden, in the Northeast of the Uppland province. The area has a maximum horizontal extension of 90 km by 50 km, and the size of the area is approximately 2,000 km 2 . The study is based on a system analysis approach. The studied system is the groundwater flow in the rock mass of Northeast Uppland. To reach the objectives of the study, different mathematical models were devised of the studied domain; these models will, in an idealised and simplified way, reproduce the groundwater movements at the area studied. The formal models (the mathematical models) used for simulation of the groundwater flow are three dimensional mathematical descriptions of the studied hydraulic system. For establishment of the formal models we used two different numerical codes GEOAN, which is based on the finite difference method and NAMMU, which is based on the finite element method. Considering flow path lengths and breakthrough times from a theoretical repository, we have evaluated the following: Importance of the local and regional topography; Importance of cell size in the numerical model; Importance of depth of domain represented in the numerical model; Importance of regional fracture zones; Importance of local lakes; Importance of areas covered by a clay layer; Importance of a modified topography; Importance of the shore level progress. Importance of density dependent flow. The results of the study includes: Length and breakthrough time of flow

Modelling of groundwater flow and flow paths for a large regional domain in northeast Uppland. A three-dimensional, mathematical modelling of groundwater flows and flow paths on a super-regional scale, for different complexity levels of the flow domain

Energy Technology Data Exchange (ETDEWEB)

Holmen, Johan G.; Stigsson, Martin [Golder Associates, Stockholm (Sweden); Marsic, Niko; Gylling, Bjoern [Kemakta Konsult AB, Stockholm (Sweden)

2003-12-01

The general purpose of this study is to estimate the groundwater flow for a large regional domain by use of groundwater models; and to do that with such a resolution (degree of detail) that important local properties of the flow system studied is represented in the established models. Based on the results of the groundwater modelling, we have compared different theoretical locations of a repository for nuclear waste, considering length and breakthrough time (advective flow) for flow paths from such a repository. The area studied is located in Sweden, in the Northeast of the Uppland province. The area has a maximum horizontal extension of 90 km by 50 km, and the size of the area is approximately 2,000 km{sup 2}. The study is based on a system analysis approach. The studied system is the groundwater flow in the rock mass of Northeast Uppland. To reach the objectives of the study, different mathematical models were devised of the studied domain; these models will, in an idealised and simplified way, reproduce the groundwater movements at the area studied. The formal models (the mathematical models) used for simulation of the groundwater flow are three dimensional mathematical descriptions of the studied hydraulic system. For establishment of the formal models we used two different numerical codes GEOAN, which is based on the finite difference method and NAMMU, which is based on the finite element method. Considering flow path lengths and breakthrough times from a theoretical repository, we have evaluated the following: Importance of the local and regional topography; Importance of cell size in the numerical model; Importance of depth of domain represented in the numerical model; Importance of regional fracture zones; Importance of local lakes; Importance of areas covered by a clay layer; Importance of a modified topography; Importance of the shore level progress. Importance of density dependent flow. The results of the study includes: Length and breakthrough time of

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...

Design Change Model for Effective Scheduling Change Propagation Paths

Science.gov (United States)

Zhang, Hai-Zhu; Ding, Guo-Fu; Li, Rong; Qin, Sheng-Feng; Yan, Kai-Yin

2017-09-01

Changes in requirements may result in the increasing of product development project cost and lead time, therefore, it is important to understand how requirement changes propagate in the design of complex product systems and be able to select best options to guide design. Currently, a most approach for design change is lack of take the multi-disciplinary coupling relationships and the number of parameters into account integrally. A new design change model is presented to systematically analyze and search change propagation paths. Firstly, a PDS-Behavior-Structure-based design change model is established to describe requirement changes causing the design change propagation in behavior and structure domains. Secondly, a multi-disciplinary oriented behavior matrix is utilized to support change propagation analysis of complex product systems, and the interaction relationships of the matrix elements are used to obtain an initial set of change paths. Finally, a rough set-based propagation space reducing tool is developed to assist in narrowing change propagation paths by computing the importance of the design change parameters. The proposed new design change model and its associated tools have been demonstrated by the scheduling change propagation paths of high speed train's bogie to show its feasibility and effectiveness. This model is not only supportive to response quickly to diversified market requirements, but also helpful to satisfy customer requirements and reduce product development lead time. The proposed new design change model can be applied in a wide range of engineering systems design with improved efficiency.

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.

Designing the Alluvial Riverbeds in Curved Paths

Science.gov (United States)

Macura, Viliam; Škrinár, Andrej; Štefunková, Zuzana; Muchová, Zlatica; Majorošová, Martina

2017-10-01

The paper presents the method of determining the shape of the riverbed in curves of the watercourse, which is based on the method of Ikeda (1975) developed for a slightly curved path in sandy riverbed. Regulated rivers have essentially slightly and smoothly curved paths; therefore, this methodology provides the appropriate basis for river restoration. Based on the research in the experimental reach of the Holeška Brook and several alluvial mountain streams the methodology was adjusted. The method also takes into account other important characteristics of bottom material - the shape and orientation of the particles, settling velocity and drag coefficients. Thus, the method is mainly meant for the natural sand-gravel material, which is heterogeneous and the particle shape of the bottom material is very different from spherical. The calculation of the river channel in the curved path provides the basis for the design of optimal habitat, but also for the design of foundations of armouring of the bankside of the channel. The input data is adapted to the conditions of design practice.

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

Girsanov reweighting for path ensembles and Markov state models

Science.gov (United States)

Donati, L.; Hartmann, C.; Keller, B. G.

2017-06-01

The sensitivity of molecular dynamics on changes in the potential energy function plays an important role in understanding the dynamics and function of complex molecules. We present a method to obtain path ensemble averages of a perturbed dynamics from a set of paths generated by a reference dynamics. It is based on the concept of path probability measure and the Girsanov theorem, a result from stochastic analysis to estimate a change of measure of a path ensemble. Since Markov state models (MSMs) of the molecular dynamics can be formulated as a combined phase-space and path ensemble average, the method can be extended to reweight MSMs by combining it with a reweighting of the Boltzmann distribution. We demonstrate how to efficiently implement the Girsanov reweighting in a molecular dynamics simulation program by calculating parts of the reweighting factor "on the fly" during the simulation, and we benchmark the method on test systems ranging from a two-dimensional diffusion process and an artificial many-body system to alanine dipeptide and valine dipeptide in implicit and explicit water. The method can be used to study the sensitivity of molecular dynamics on external perturbations as well as to reweight trajectories generated by enhanced sampling schemes to the original dynamics.

One electronic document accepted by importer and exporter authorities: Blue Path as an element of integration and traceability

Directory of Open Access Journals (Sweden)

Scoton Maria L. R. P. D.

2016-01-01

Full Text Available The Blue Path (CA-e is an document created and transmitted electronically that contains all necessary data to allow the sanitary authority to analyze the requirement of exportation that will result on the sanitary clearance of the animal protein for exportation. Actually it is in use in Brazil. However, even though the data exists electronically, when it is send to the importer country some must be sent on paper, because the bilateral agreements do not allow the exchange of electronic documents. The present work proposals the extension of the CA-e, as an element of integration and traceability, that will allow the automation of the communication between private and public systems not only at Brazil, the country of the origin of the animal protein exported, but also between and at the country of destiny. Based on the number presented by the adoption of the CA-e at Brazil, it is fair to conclude that this communication machine/machine would bring great economy and optimization for the supply chain.

Analytical applications of oscillatory chemical reactions: determination of some pharmaceuticaly and biologically important compounds

Directory of Open Access Journals (Sweden)

Pejić Nataša D.

2012-01-01

Full Text Available Novel analytical methods for quantitive determination of analytes based on perturbations of oscillatory chemical reactions realized under open reactor conditions (continuosly fed well stirred tank reactor, CSTR, have been developed in the past twenty years. The proposed kinetic methods are generally based on the ability of the analyzed substances to change the kinetics of the chemical reactions matrix. The unambiguous correlation of quantitative characteristics of perturbations, and the amount (concentration of analyte expressed as a regression equation, or its graphics (calibration curve, enable the determination of the unknown analyte concentration. Attention is given to the development of these methods because of their simple experimental procedures, broad range of linear regression ( 10-7 10-4 mol L-1 and low limits of detection of analytes ( 10-6 10-8 mol L1, in some cases even lower than 10-12 mol L-1. Therefore, their application is very convenient for routine analysis of various inorganic and organic compounds as well as gases. This review summarizes progress made in the past 5 years on quantitative determination of pharmaceutically and biologically important compounds.

Efficient Unbiased Rendering using Enlightened Local Path Sampling

DEFF Research Database (Denmark)

Kristensen, Anders Wang

measurements, which are the solution to the adjoint light transport problem. The second is a representation of the distribution of radiance and importance in the scene. We also derive a new method of particle sampling, which is advantageous compared to existing methods. Together we call the resulting algorithm....... The downside to using these algorithms is that they can be slow to converge. Due to the nature of Monte Carlo methods, the results are random variables subject to variance. This manifests itself as noise in the images, which can only be reduced by generating more samples. The reason these methods are slow...... is because of a lack of eeffective methods of importance sampling. Most global illumination algorithms are based on local path sampling, which is essentially a recipe for constructing random walks. Using this procedure paths are built based on information given explicitly as part of scene description...

Joint importance sampling of low-order volumetric scattering

DEFF Research Database (Denmark)

Georgiev, Iliyan; Křivánek, Jaroslav; Hachisuka, Toshiya

2013-01-01

Central to all Monte Carlo-based rendering algorithms is the construction of light transport paths from the light sources to the eye. Existing rendering approaches sample path vertices incrementally when constructing these light transport paths. The resulting probability density is thus a product...... of the conditional densities of each local sampling step, constructed without explicit control over the form of the final joint distribution of the complete path. We analyze why current incremental construction schemes often lead to high variance in the presence of participating media, and reveal...... that such approaches are an unnecessary legacy inherited from traditional surface-based rendering algorithms. We devise joint importance sampling of path vertices in participating media to construct paths that explicitly account for the product of all scattering and geometry terms along a sequence of vertices instead...

Statistical Analysis of the First Passage Path Ensemble of Jump Processes

Science.gov (United States)

von Kleist, Max; Schütte, Christof; Zhang, Wei

2018-02-01

The transition mechanism of jump processes between two different subsets in state space reveals important dynamical information of the processes and therefore has attracted considerable attention in the past years. In this paper, we study the first passage path ensemble of both discrete-time and continuous-time jump processes on a finite state space. The main approach is to divide each first passage path into nonreactive and reactive segments and to study them separately. The analysis can be applied to jump processes which are non-ergodic, as well as continuous-time jump processes where the waiting time distributions are non-exponential. In the particular case that the jump processes are both Markovian and ergodic, our analysis elucidates the relations between the study of the first passage paths and the study of the transition paths in transition path theory. We provide algorithms to numerically compute statistics of the first passage path ensemble. The computational complexity of these algorithms scales with the complexity of solving a linear system, for which efficient methods are available. Several examples demonstrate the wide applicability of the derived results across research areas.

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....

[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

The influence of parenting style on academic achievement and career path

Directory of Open Access Journals (Sweden)

ZAHRA ZAHED ZAHEDANI

2016-07-01

Full Text Available Introduction: Several factors affect the academic performance of college students and parenting style is one significant factor. The current study has been done with the purpose of investigating the relationship between parenting styles, academic achievement and career path of students at Shiraz University of Medical Sciences. Methods: This is a correlation study carried out at Shiraz University of Medical Sciences. Among 1600 students, 310 students were selected randomly as the sample. Baumrind’s Parenting Style and Moqimi’s Career Path questionnaires were used and the obtained scores were correlated with the students’ transcripts. To study the relation between variables Pearson correlation coefficient was used. Results: There was a significant relationship between authoritarian parenting style and educational success (p=0.03. Also findings showed a significant relationship between firm parenting style and Career Path of the students, authoritarian parenting style and Career Path of the students, educational success and Career Path of the students (p=0.001. Conclusion: Parents have an important role in identifying children’s talent and guiding them. Mutual understanding and close relationship between parents and children are recommended. Therefore, it is recommended that the methods of correct interaction of parents and children be more valued and parents familiarize their children with roles of businesses in society and the need for employment in legitimate businesses and this important affair should be more emphasized through mass media and family training classes.

The influence of parenting style on academic achievement and career path

Science.gov (United States)

ZAHED ZAHEDANI, ZAHRA; REZAEE, RITA; YAZDANI, ZAHRA; BAGHERI, SINA; NABEIEI, PARISA

2016-01-01

Introduction Several factors affect the academic performance of college students and parenting style is one significant factor. The current study has been done with the purpose of investigating the relationship between parenting styles, academic achievement and career path of students at Shiraz University of Medical Sciences.     Methods This is a correlation study carried out at Shiraz University of Medical Sciences. Among 1600 students, 310 students were selected randomly as the sample. Baumrind’s Parenting Style and Moqimi’s Career Path questionnaires were used and the obtained scores were correlated with the students' transcripts. To study the relation between variables Pearson correlation coefficient was used. Results There was a significant relationship between authoritarian parenting style and educational success (p=0.03). Also findings showed a significant relationship between firm parenting style and Career Path of the students, authoritarian parenting style and Career Path of the students, educational success and Career Path of the students (p=0.001). Conclusion Parents have an important role in identifying children’s talent and guiding them. Mutual understanding and close relationship between parents and children are recommended. Therefore, it is recommended that the methods of correct interaction of parents and children be more valued and parents familiarize their children with roles of businesses in society and the need for employment in legitimate businesses and this important affair should be more emphasized through mass media and family training classes. PMID:27382580

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

Cheap but accurate calculation of chemical reaction rate constants from ab initio data, via system-specific, black-box force fields.

Science.gov (United States)

Steffen, Julien; Hartke, Bernd

2017-10-28

Building on the recently published quantum-mechanically derived force field (QMDFF) and its empirical valence bond extension, EVB-QMDFF, it is now possible to generate a reliable potential energy surface for any given elementary reaction step in an essentially black box manner. This requires a limited and pre-defined set of reference data near the reaction path and generates an accurate approximation of the reference potential energy surface, on and off the reaction path. This intermediate representation can be used to generate reaction rate data, with far better accuracy and reliability than with traditional approaches based on transition state theory (TST) or variational extensions thereof (VTST), even if those include sophisticated tunneling corrections. However, the additional expense at the reference level remains very modest. We demonstrate all this for three arbitrarily chosen example reactions.

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.

The expression of Path in L2 Danish by German and Turkish learners

DEFF Research Database (Denmark)

Jessen, Moiken

2014-01-01

Do language learners think in their first language (L1) when using their second language (L2)? This study explores the nature of crosslinguistic influence by investigating how German and Turkish learners of Danish express motion, paying special attention to the semantics of Path. We examined three...... aspects: overall Path frequency, Path complexity, and the subcomponents of Path. The presence of L1 influence in each aspect reflects how the interplay between form and meaning is carried over as a whole to the L2. In particular, we show how the selection of a specific Path meaning for expression in the L......2 has its root in the structural and semantic properties of the L1. This raises important questions regarding how form and meaning are organized in the learner's mind....

Jarzynski equality in the context of maximum path entropy

Science.gov (United States)

González, Diego; Davis, Sergio

2017-06-01

In the global framework of finding an axiomatic derivation of nonequilibrium Statistical Mechanics from fundamental principles, such as the maximum path entropy - also known as Maximum Caliber principle -, this work proposes an alternative derivation of the well-known Jarzynski equality, a nonequilibrium identity of great importance today due to its applications to irreversible processes: biological systems (protein folding), mechanical systems, among others. This equality relates the free energy differences between two equilibrium thermodynamic states with the work performed when going between those states, through an average over a path ensemble. In this work the analysis of Jarzynski's equality will be performed using the formalism of inference over path space. This derivation highlights the wide generality of Jarzynski's original result, which could even be used in non-thermodynamical settings such as social systems, financial and ecological systems.

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.

On the importance of hydrogen bonding in the promotion of Diels-Alder reactions of unactivated aldehydes: a computational study

Science.gov (United States)

Chemouri, Hafida; Mekelleche, Sidi Mohamed

2014-03-01

The kinetic solvent effects on the Diels-Alder (DA) reaction of N,N-dimethylamino-3-trimethylsilyl butadiene with p-anisaldehyde are studied by density functional calculations at the B3LYP/6-31C(d) level of theory. Experimentally, it has been found that the acceleration of this reaction is not due to the increase of the polarity of the solvent but it is rather due to hydrogen bonding (HB). Intrinsic reaction coordinate calculations combined with electron localisation function analysis show that this reaction follows a one-step two-stage mechanism with a highly asynchronous sigma bond formation process. The calculations, performed using an explicit solvent model based on the coordination of the carbonyl group with one molecule of the solvent, show a considerable decrease of the activation energy when going from the gas phase (ɛ = 1) to solution phase and this diminution is found to be more important in isopropyl alcohol (ɛ = 18.3) in comparison with acetonitrile (ɛ = 37.5). Our calculations also show that the acceleration of this DA reaction is due to the increase of the electrophilicity power of the solvated carbonyl compound and consequently the increase of the polarity of the reaction in the presence of protic solvents. The obtained results put in evidence the relevance of HB in the promotion of DA reactions of unactivated ketones as experimentally expected.

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.)

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.

Global optimal path planning of an autonomous vehicle for overtaking a moving obstacle

Directory of Open Access Journals (Sweden)

B. Mashadi

Full Text Available In this paper, the global optimal path planning of an autonomous vehicle for overtaking a moving obstacle is proposed. In this study, the autonomous vehicle overtakes a moving vehicle by performing a double lane-change maneuver after detecting it in a proper distance ahead. The optimal path of vehicle for performing the lane-change maneuver is generated by a path planning program in which the sum of lateral deviation of the vehicle from a reference path and the rate of steering angle become minimum while the lateral acceleration of vehicle does not exceed a safe limit value. A nonlinear optimal control theory with the lateral vehicle dynamics equations and inequality constraint of lateral acceleration are used to generate the path. The indirect approach for solving the optimal control problem is used by applying the calculus of variation and the Pontryagin's Minimum Principle to obtain first-order necessary conditions for optimality. The optimal path is generated as a global optimal solution and can be used as the benchmark of the path generated by the local motion planning of autonomous vehicles. A full nonlinear vehicle model in CarSim software is used for path following simulation by importing path data from the MATLAB code. The simulation results show that the generated path for the autonomous vehicle satisfies all vehicle dynamics constraints and hence is a suitable overtaking path for the following vehicle.

Air Pollution alongside Bike-Paths in Bogota - Colombia

Directory of Open Access Journals (Sweden)

Juan Felipe Franco

2016-11-01

Full Text Available The study we present in this paper aims at characterizing the range of fine particulate matter (PM2.5 and black carbon (BC concentrations to which bike-path users in Bogotá are exposed to. Using a bike equipped with a DustTrak and a micro-aethalometer we measured PM2.5 and BC concentration levels along bike-paths corridors, during weekdays and weekends. Experiments were conducted in fours streets, representing four typical configurations of bike-paths in the city. Traffic data for workdays was also available from local mobility authority. Results indicate that bike-paths users in Bogota are exposed to air pollution levels far exceeding the threshold values established as potentially dangerous for human health. Average concentrations for PM2.5 ranged between 80 and 136 ug/m3 in workdays and between 30 and 72 ug/m3 in weekends. BC mean concentrations were between 16 and 38 µg/m3 during workdays and in the range 10 to 32 µg/m3 during weekends. A statistically significant difference exists in the levels of pollutants concentrations measured during workdays and weekends for all the considered bike paths. According to our results, both traffic volume and diffusions conditions, which are affected by many factors including street geometry, affect bike-path user’s exposure levels. Taking into account the important role that bicycling is playing as an alternative transport mode in Latin American cities, we consider these results provide useful insights to increase the appreciation of the excessive bikers´ exposure to air pollution in Bogotá. Moreover, these findings contribute with technical elements that should lead to the inclusion of air quality variable when designing and planning sustainable urban mobility infrastructures.

Technological opportunities and paths of development

DEFF Research Database (Denmark)

Plichta, Kirsten

1993-01-01

the outcome of different firms development effort may also help shape a path at the industry level. This may be because the criteria by which the market selects between the different product may to some extent be anticipated by the developing firms or because the criteria by which the market select betwee...... technological knowledge, their production, development and other routines as well prior investments in products and production equipment play an important role with regard to the technological opportunities that firms' identify and select for development. 3) Because history matters and because firms are bounded...... in the industry. 6) It is argued that such paths of incremental improvement at the industry level may be an outcome of a) the dynamics that produce the technological opportunities; b) the institutions that govern decisions and expectations and c) the criteria by which the chooses between different firms...

Path creation in the software industry

DEFF Research Database (Denmark)

Leimbach, Timo

2017-01-01

The article analyzes the development of the German software company Software AG, which was among the few European companies that succeeded in the US market already in the 1970s. Utilizing the concept of "path creation" it examines how early success impacted the development of the company. It shows...... that at least two paths in the development, the focus on the ADABAS product ecosystem and the underlying technology as well as the strong internationalization, relate to the early success and influenced the further evolution of it. The analyses reveal that they played an important role in how the company...... reacted on the rise of relational databases and the vertical disintegration of the computer industry. As a consequence of the late adoption of them they company got into troubles and needed adjust their profile and orientation during the 1990s and early 2000s, which is analyzed in the final part...

Multiscale Investigation on Biofilm Distribution and Its Impact on Macroscopic Biogeochemical Reaction Rates

Science.gov (United States)

Yan, Zhifeng; Liu, Chongxuan; Liu, Yuanyuan; Bailey, Vanessa L.

2017-11-01

Biofilms are critical locations for biogeochemical reactions in the subsurface environment. The occurrence and distribution of biofilms at microscale as well as their impacts on macroscopic biogeochemical reaction rates are still poorly understood. This paper investigated the formation and distributions of biofilms in heterogeneous sediments using multiscale models and evaluated the effects of biofilm heterogeneity on local and macroscopic biogeochemical reaction rates. Sediment pore structures derived from X-ray computed tomography were used to simulate the microscale flow dynamics and biofilm distribution in the sediment column. The response of biofilm formation and distribution to the variations in hydraulic and chemical properties was first examined. One representative biofilm distribution was then utilized to evaluate its effects on macroscopic reaction rates using nitrate reduction as an example. The results revealed that microorganisms primarily grew on the surfaces of grains and aggregates near preferential flow paths where both electron donor and acceptor were readily accessible, leading to the heterogeneous distribution of biofilms in the sediments. The heterogeneous biofilm distribution decreased the macroscopic rate of biogeochemical reactions as compared with those in homogeneous cases. Operationally considering the heterogeneous biofilm distribution in macroscopic reactive transport models such as using dual porosity domain concept can significantly improve the prediction of biogeochemical reaction rates. Overall, this study provided important insights into the biofilm formation and distribution in soils and sediments as well as their impacts on the macroscopic manifestation of reaction rates.

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.

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

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...

Path Planning Methods in an Environment with Obstacles (A Review

Directory of Open Access Journals (Sweden)

W. Liu

2018-01-01

Full Text Available Planning the path is the most important task in the mobile robot navigation. This task involves basically three aspects. First, the planned path must run from a given starting point to a given endpoint. Secondly, it should ensure robot’s collision-free movement. Thirdly, among all the possible paths that meet the first two requirements it must be, in a certain sense, optimal.Methods of path planning can be classified according to different characteristics. In the context of using intelligent technologies, they can be divided into traditional methods and heuristic ones. By the nature of the environment, it is possible to divide planning methods into planning methods in a static environment and in a dynamic one (it should be noted, however, that a static environment is rare. Methods can also be divided according to the completeness of information about the environment, namely methods with complete information (in this case the issue is a global path planning and methods with incomplete information (usually, this refers to the situational awareness in the immediate vicinity of the robot, in this case it is a local path planning. Note that incomplete information about the environment can be a consequence of the changing environment, i.e. in a dynamic environment, there is, usually, a local path planning.Literature offers a great deal of methods for path planning where various heuristic techniques are used, which, as a rule, result from the denotative meaning of the problem being solved. This review discusses the main approaches to the problem solution. Here we can distinguish five classes of basic methods: graph-based methods, methods based on cell decomposition, use of potential fields, optimization methods, фтв methods based on intelligent technologies.Many methods of path planning, as a result, give a chain of reference points (waypoints connecting the beginning and end of the path. This should be seen as an intermediate result. The problem

A path-following driver/vehicle model with optimized lateral dynamic controller

Directory of Open Access Journals (Sweden)

Behrooz Mashadi

Full Text Available Reduction in traffic congestion and overall number of accidents, especially within the last decade, can be attributed to the enormous progress in active safety. Vehicle path following control with the presence of driver commands can be regarded as one of the important issues in vehicle active safety systems development and more realistic explanation of vehicle path tracking problem. In this paper, an integrated driver/DYC control system is presented that regulates the steering angle and yaw moment, considering driver previewed path. Thus, the driver previewed distance, the heading error and the lateral deviation between the vehicle and desired path are used as inputs. Then, the controller determines and applies a corrective steering angle and a direct yaw moment to make the vehicle follow the desired path. A PID controller with optimized gains is used for the control of integrated driver/DYC system. Genetic Algorithm as an intelligent optimization method is utilized to adapt PID controller gains for various working situations. Proposed integrated driver/DYC controller is examined on lane change manuvers andthe sensitivity of the control system is investigated through the changes in the driver model and vehicle parameters. Simulation results show the pronounced effectiveness of the controller in vehicle path following and stability.

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

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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

Study of astrophysically important resonant states in 26Si by the 28Si(4He,6He)26Si reaction

Science.gov (United States)

Kwon, Young Kwan; Lee, C. S.; Moon, J. Y.; Lee, J. H.; Kim, J. Y.; Kubono, S.; Iwasa, N.; Inafiki, K.; Yamaguchi, H.; He, J. J.; Saito, A.; Wakabayashi, Y.; Fukijawa, H.; Amadio, G.; Khiem, L. H.; Tanaka, M.; Chen, A.; Kato, S.

PoS(NIC-IX)024 , b, H. Yamaguchia, J. J. Hea , A. Saitoa , Y. Wakabayashia, H. Fujikawaa, G. The emission of 1.809 MeV gamma-ray from the first excited state of 26 Mg followed by beta- decay of 26 Al in its ground state (denoted as 26 Alg.s. ) has been identified by gamma-ray telescopes such the Compton Gamma-Ray Observatory (CGRO) [1]. To resolve controversy over the pos- sible sources of the observational 1.809 MeV gamma-rays, one needs accurate knowledge of the production rate of 26 Al. The 25 Al(p,γ)26Si reaction which is the competition reaction for produc- tion of 26 Alg.s. is one of the important subjects to be investigated. In this work, the astrophysically important 26 Si states above the proton threshold were studied via the 28 Si(4 He,6 He)26 Si reaction. We have preformed an angular distribution measurement using the high resolution QDD spectro- graph (PA) at Center for Nuclear Study (CNS), University of Tokyo. The experimental results and data analysis will be presented.

Time optimized path-choice in the termite hunting ant Megaponera analis.

Science.gov (United States)

Frank, Erik T; Hönle, Philipp O; Linsenmair, K Eduard

2018-05-10

Trail network systems among ants have received a lot of scientific attention due to their various applications in problem solving of networks. Recent studies have shown that ants select the fastest available path when facing different velocities on different substrates, rather than the shortest distance. The progress of decision-making by these ants is determined by pheromone-based maintenance of paths, which is a collective decision. However, path optimization through individual decision-making remains mostly unexplored. Here we present the first study of time-optimized path selection via individual decision-making by scout ants. Megaponera analis scouts search for termite foraging sites and lead highly organized raid columns to them. The path of the scout determines the path of the column. Through installation of artificial roads around M. analis nests we were able to influence the pathway choice of the raids. After road installation 59% of all recorded raids took place completely or partly on the road, instead of the direct, i.e. distance-optimized, path through grass from the nest to the termites. The raid velocity on the road was more than double the grass velocity, the detour thus saved 34.77±23.01% of the travel time compared to a hypothetical direct path. The pathway choice of the ants was similar to a mathematical model of least time allowing us to hypothesize the underlying mechanisms regulating the behavior. Our results highlight the importance of individual decision-making in the foraging behavior of ants and show a new procedure of pathway optimization. © 2018. Published by The Company of Biologists Ltd.

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.

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

Spectator Ions ARE Important! A Kinetic Study of the Copper-Aluminum Displacement Reaction

Science.gov (United States)

Sobel, Sabrina G.; Cohen, Skyler

2010-01-01

Surprisingly, spectator ions are responsible for unexpected kinetics in the biphasic copper(II)-aluminum displacement reaction, with the rate of reaction dependent on the identity of the otherwise ignored spectator ions. Application of a published kinetic analysis developed for a reaction between a rotating Al disk and a Cu(II) ion solution to the…

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.

Roles of Impulsivity, Motivation, and Emotion Regulation in Procrastination - Path Analysis and Comparison Between Students and Non-students.

Science.gov (United States)

Wypych, Marek; Matuszewski, Jacek; Dragan, Wojciech Ł

2018-01-01

Procrastination - an irrational delay of intended actions despite expecting to be worse off - is a complex and non-homogenous phenomenon. Previous studies have found a number of correlates of procrastination, some of which seem to be particularly important. Impulsivity is closely connected to procrastination on behavioral, genetic, and neuronal levels. Difficulties in emotion regulation have also been shown to be strongly related to procrastination. Procrastination can also be considered as a motivation-based problem. To try to disentangle the connections of impulsivity, emotion regulation, and motivation to procrastination we collected data from over 600 subjects using multiple questionnaires (PPS - Pure Procrastination Scale; UPPSP - Impulsive Behavior Scale, ERQ - Emotion Regulation Questionnaire and MDT - Motivational Diagnostic Test). Structural equation modeling was performed to test several possible relationships between the measured variables. The effects of student status and age have also been investigated. The final path model was a directional model based on six explanatory variables and accounted for 70% of the variance in procrastination. Path analysis revealed that the strongest contributions to procrastination came from lack of value, delay discounting, and lack of perseverance, suggesting the involvement of motivation and impulsivity. The model also revealed the moderating role of expressive suppression between several aspects of impulsivity and procrastination. Close inspection of the paths' weights suggests that there may be two partly competing strategies for dealing with impulsivity and negative emotions: either to suppress emotions and impulsive reactions or to react impulsively, discarding previous plans, and to procrastinate. Path invariance analysis showed the significant moderating roles of student status and age. Both in non-students and high-age groups, the path leading from suppression to procrastination was insignificant. This suggests

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...

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.

A survey of selected neutron-activation reactions with short-lived products of importance to fusion reactor technology

International Nuclear Information System (INIS)

Ward, R.C.; Gomes, I.C.; Smith, D.L.

1994-11-01

The status of the cross sections for production of short-lived radioactivities in the intense high-energy neutron fields associated with D-T fusion reactors is investigated. The main concerns relative to these very radioactive isotopes are with radiation damage to sensitive components such as superconducting magnets, the decay-heat problem and the safety of personnel during operation of the facility. The present report surveys the status of nuclear data required to assess these problems. The study is limited to a few high-priority nuclear reactions which appear to be of critical concern in this context. Other reactions of lesser concern are listed but are not treated in the present work. Among the factors that were considered in defining the relevant reactions and setting priorities are: quantities of the elemental materials in a fusion reactor, isotopic abundances within elemental categories, the decay properties of the induced radioactive byproducts, the reaction cross sections, and the nature of the decay radiations. Attention has been focused on radioactive species with half lives in the range from about 1 second to 15 minutes. Available cross-section and reaction-product decay information from the literature has been compiled and included in the report. Uncertainties have been estimated by examining several sets of experimental as well as evaluated data. Comments on the general status of data for various high-priority reactions are offered. On the basis of this investigation, it has been found that the nuclear data are in reasonably good shape for some of the most important reactions but are unacceptable for others. Based on this investigation, the reactions which should be given the greatest attention are: 16 O(n,p) 16 N, 55 Mn(n,p) 55 Cr, 57 Fe(n,p) 57 Mn, 186 W(n,2n) 185m W, and 207 Pb(n,n') 207m Pb. However, the development of fusion power would benefit from an across-the-board refinement in these nuclear data so that a more accurate quantitative

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)

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)

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.

Universal Health Coverage - The Critical Importance of Global Solidarity and Good Governance Comment on "Ethical Perspective: Five Unacceptable Trade-offs on the Path to Universal Health Coverage".

Science.gov (United States)

Reis, Andreas A

2016-06-07

This article provides a commentary to Ole Norheim' s editorial entitled "Ethical perspective: Five unacceptable trade-offs on the path to universal health coverage." It reinforces its message that an inclusive, participatory process is essential for ethical decision-making and underlines the crucial importance of good governance in setting fair priorities in healthcare. Solidarity on both national and international levels is needed to make progress towards the goal of universal health coverage (UHC). © 2016 by Kerman University of Medical Sciences.

PathSys: integrating molecular interaction graphs for systems biology

Directory of Open Access Journals (Sweden)

Raval Alpan

2006-02-01

Full Text Available Abstract Background The goal of information integration in systems biology is to combine information from a number of databases and data sets, which are obtained from both high and low throughput experiments, under one data management scheme such that the cumulative information provides greater biological insight than is possible with individual information sources considered separately. Results Here we present PathSys, a graph-based system for creating a combined database of networks of interaction for generating integrated view of biological mechanisms. We used PathSys to integrate over 14 curated and publicly contributed data sources for the budding yeast (S. cerevisiae and Gene Ontology. A number of exploratory questions were formulated as a combination of relational and graph-based queries to the integrated database. Thus, PathSys is a general-purpose, scalable, graph-data warehouse of biological information, complete with a graph manipulation and a query language, a storage mechanism and a generic data-importing mechanism through schema-mapping. Conclusion Results from several test studies demonstrate the effectiveness of the approach in retrieving biologically interesting relations between genes and proteins, the networks connecting them, and of the utility of PathSys as a scalable graph-based warehouse for interaction-network integration and a hypothesis generator system. The PathSys's client software, named BiologicalNetworks, developed for navigation and analyses of molecular networks, is available as a Java Web Start application at http://brak.sdsc.edu/pub/BiologicalNetworks.

Detection of medically important Candida species by absolute quantitation real-time polymerase chain reaction.

Science.gov (United States)

Than, Leslie Thian Lung; Chong, Pei Pei; Ng, Kee Peng; Seow, Heng Fong

2015-01-01

The number of invasive candidiasis cases has risen especially with an increase in the number of immunosuppressed and immunocom promised patients. The early detection of Candida species which is specific and sensitive is important in determining the correct administration of antifungal drugs to patients. This study aims to develop a method for the detection, identification and quantitation of medically important Candida species through quantitative polymerase chain reaction (qPCR). The isocitrate lyase (ICL) gene which is not found in mammals was chosen as the target gene of real-time PCR. Absolute quantitation of the gene copy number was achieved by constructing the plasmid containing the ICL gene which is used to generate standard curve. Twenty fungal species, two bacterial species and human DNA were tested to check the specificity of the detection method. All eight Candida species were successfully detected, identified and quantitated based on the ICL gene. A seven-log range of the gene copy number and a minimum detection limit of 10(3) copies were achieved. A one-tube absolute quantification real-time PCR that differentiates medically important Candida species via individual unique melting temperature was achieved. Analytical sensitivity and specificity were not compromised.

Ted Irving and the Arc of APW Paths

Science.gov (United States)

Kent, D. V.

2014-12-01

Ted Irving's last two published papers neatly encapsulate his seminal contributions to the delineation of ever-important apparent polar wander (APW) paths. His final (210th) paper [Creer & Irving, 2012 Earth Sciences History] describes in detail how Ken Creer and he when still graduate students at Cambridge started to generate and assemble paleomagnetic data for the first APW path, for then only the UK; the paper was published 60 years ago and happened to be Ted's first [Creer, Irving & Runcorn, 1954 JGE]. Only 10 years later, there was already a lengthy reference list of paleomagnetic results available from most continents that had been compiled in pole lists he published in GJRAS from 1960 to 1965 and included in an appendix in his landmark book "Paleomagnetism" [Irving, 1964 Wiley] in support of wide ranging discussions of continental drift and related topics in chapters like 'Paleolatitudes and paleomeridians.' A subsequent innovation was calculating running means of poles indexed to a numerical geologic time scale [Irving, 1977 Nature], which with independent tectonic reconstructions as already for Gondwana allowed constructions of more detailed composite APW paths. His 1977 paper also coined Pangea B for an earlier albeit contentious configuration for the supercontinent that refuses to go away. Gliding over much work on APW tracks and hairpins in the Precambrian, we come to Ted's penultimate (209th) paper [Kent & Irving, 2010 JGR] in which individual poles from short-lived large igneous provinces were grouped and most sedimentary poles, many rather venerable, excluded as likely to be biased by variable degrees of inclination error. The leaner composite APW path helped to resurrect the Baja BC scenario of Cordilleran terrane motions virtually stopped in the 1980s by APW path techniques that relied on a few key but alas often badly skewed poles. The new composite APW path also revealed several major features, such as a huge polar shift of 30° in 15 Myr in the

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.

Optimal path-finding through mental exploration based on neural energy field gradients.

Science.gov (United States)

Wang, Yihong; Wang, Rubin; Zhu, Yating

2017-02-01

Rodent animal can accomplish self-locating and path-finding task by forming a cognitive map in the hippocampus representing the environment. In the classical model of the cognitive map, the system (artificial animal) needs large amounts of physical exploration to study spatial environment to solve path-finding problems, which costs too much time and energy. Although Hopfield's mental exploration model makes up for the deficiency mentioned above, the path is still not efficient enough. Moreover, his model mainly focused on the artificial neural network, and clear physiological meanings has not been addressed. In this work, based on the concept of mental exploration, neural energy coding theory has been applied to the novel calculation model to solve the path-finding problem. Energy field is constructed on the basis of the firing power of place cell clusters, and the energy field gradient can be used in mental exploration to solve path-finding problems. The study shows that the new mental exploration model can efficiently find the optimal path, and present the learning process with biophysical meaning as well. We also analyzed the parameters of the model which affect the path efficiency. This new idea verifies the importance of place cell and synapse in spatial memory and proves that energy coding is effective to study cognitive activities. This may provide the theoretical basis for the neural dynamics mechanism of spatial memory.

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.

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.

Robust Video Stabilization Using Particle Keypoint Update and l1-Optimized Camera Path

Directory of Open Access Journals (Sweden)

Semi Jeon

2017-02-01

Full Text Available Acquisition of stabilized video is an important issue for various type of digital cameras. This paper presents an adaptive camera path estimation method using robust feature detection to remove shaky artifacts in a video. The proposed algorithm consists of three steps: (i robust feature detection using particle keypoints between adjacent frames; (ii camera path estimation and smoothing; and (iii rendering to reconstruct a stabilized video. As a result, the proposed algorithm can estimate the optimal homography by redefining important feature points in the flat region using particle keypoints. In addition, stabilized frames with less holes can be generated from the optimal, adaptive camera path that minimizes a temporal total variation (TV. The proposed video stabilization method is suitable for enhancing the visual quality for various portable cameras and can be applied to robot vision, driving assistant systems, and visual surveillance systems.

Path integral for gauge theories with fermions

International Nuclear Information System (INIS)

Fujikawa, K.

1980-01-01

The Atiyah-Singer index theorem indicates that a naive unitary transformation of basis vectors for fermions interacting with gauge fields is not allowed in general. On the basis of this observation, it was previously shown that the path-integral measure of a gauge-invariant fermion theory is transformed nontrivially under the chiral transformation, and thus leads to a simple derivation of ''anomalous'' chiral Ward-Takahashi identities. We here clarify some of the technical aspects associated with the discussion. It is shown that the Jacobian factor in the path-integral measure, which corresponds to the Adler-Bell-Jackiw anomaly, is independent of any smooth regularization procedure of large eigenvalues of D in Euclidean theory; this property holds in any even-dimensional space-time and also for the gravitational anomaly. The appearance of the anomaly and its connection with the index theorem are thus related to the fact that the primary importance is attached to the Lorentz-covariant ''energy'' operator D and that D and γ 5 do not commute. The abnormal behavior of the path-integral measure at the zero-frequency sector in the presence of instantons and its connection with spontaneous symmetry breaking is also clarified. We comment on several other problems associated with the anomaly and on the Pauli-Villars regularization method

AN IMPROVEMENT ON GEOMETRY-BASED METHODS FOR GENERATION OF NETWORK PATHS FROM POINTS

Directory of Open Access Journals (Sweden)

Z. Akbari

2014-10-01

Full Text Available Determining network path is important for different purposes such as determination of road traffic, the average speed of vehicles, and other network analysis. One of the required input data is information about network path. Nevertheless, the data collected by the positioning systems often lead to the discrete points. Conversion of these points to the network path have become one of the challenges which different researchers, presents many ways for solving it. This study aims at investigating geometry-based methods to estimate the network paths from the obtained points and improve an existing point to curve method. To this end, some geometry-based methods have been studied and an improved method has been proposed by applying conditions on the best method after describing and illustrating weaknesses of them.

Multiphoton control of the 1,3-cyclohexadiene ring-opening reaction in the presence of competing solvent reactions.

Science.gov (United States)

Carroll, Elizabeth C; White, James L; Florean, Andrei C; Bucksbaum, Philip H; Sension, Roseanne J

2008-07-31

Although physical chemistry has often concentrated on the observation and understanding of chemical systems, the defining characteristic of chemistry remains the direction and control of chemical reactivity. Optical control of molecular dynamics, and thus of chemical reactivity provides a path to use photon energy as a smart reagent in a chemical system. In this paper, we discuss recent research in this field in the context of our studies of the multiphoton optical control of the photo-initiated ring-opening reaction of 1,3-cyclohexadiene (CHD) to form 1,3,5- cis-hexatriene (Z-HT). Closed-loop feedback and learning algorithms are able to identify pulses that increase the desired target state by as much as a factor of two. Mechanisms for control are discussed through the influence of the intensity dependence, the nonlinear power spectrum, and the projection of the pulses onto low orders of polynomial phase. Control measurements in neat solvents demonstrate that competing solvent fragmentation reactions must also be considered. In particular, multiphoton excitation of cyclohexane alone is capable of producing hexatriene. Statistical analyses of data sets obtained in learning algorithm searches in neat cyclohexane and for CHD in hexane and cyclohexane highlight the importance of linear and quadratic chirp, while demonstrating that the control features are not so easily defined. Higher order phase components are also important. On the basis of these results the involvement of low-frequency ground-state vibrational modes is proposed. When the population is transferred to the excited state, momentum along the torsional coordinate may keep the wave packet localized as it moves toward the conical intersections controlling the yield of Z-HT.

Importance of (n,xn) reactions in evaluating kinetic parameters of subcritical assemblies: from classic to modern formalism

Energy Technology Data Exchange (ETDEWEB)

Talamo, Alberto; Gohar, Yousry, E-mail: alby@anl.gov [Argonne National Laboratory, Lemont, IL (United States); Dulla, Sandra; Ravetto, Piero [Politecnico di Torino (Italy)

2011-07-01

The importance of (n,xn) reactions must be taken into consideration while calculating the kinetic parameters of subcritical assemblies driven by an external neutron source. This study is divided into two parts, the first part is dedicated to the classic definition of the neutron source multiplication factor and two alternative calculation methodologies are compared. The second part considers a new definition of the kinetic parameters for subcritical assemblies, with particular emphasis on the delayed neutron fraction and generation time. This new definition has been modified to take into account the external neutron source and (n,xn) reactions, which increase the fraction of prompt neutrons. The developed theoretical framework has been applied by Monte Carlo and deterministic calculations to the YALINA Thermal subcritical assembly in Belarus. This facility can be driven by californium, deuterium-deuterium (D-D), or deuterium-tritium (D-T) external neutron sources. For the D-T neutron source, (n,xn) reactions must be taken into account in order to produce accurate results because the average energy of D-T source neutrons is 14.1 MeV, a value much higher than the threshold energy of the (n,2n) cross section of uranium isotopes. (author)

Importance of (n,xn) reactions in evaluating kinetic parameters of subcritical assemblies: from classic to modern formalism

International Nuclear Information System (INIS)

Talamo, Alberto; Gohar, Yousry; Dulla, Sandra; Ravetto, Piero

2011-01-01

The importance of (n,xn) reactions must be taken into consideration while calculating the kinetic parameters of subcritical assemblies driven by an external neutron source. This study is divided into two parts, the first part is dedicated to the classic definition of the neutron source multiplication factor and two alternative calculation methodologies are compared. The second part considers a new definition of the kinetic parameters for subcritical assemblies, with particular emphasis on the delayed neutron fraction and generation time. This new definition has been modified to take into account the external neutron source and (n,xn) reactions, which increase the fraction of prompt neutrons. The developed theoretical framework has been applied by Monte Carlo and deterministic calculations to the YALINA Thermal subcritical assembly in Belarus. This facility can be driven by californium, deuterium-deuterium (D-D), or deuterium-tritium (D-T) external neutron sources. For the D-T neutron source, (n,xn) reactions must be taken into account in order to produce accurate results because the average energy of D-T source neutrons is 14.1 MeV, a value much higher than the threshold energy of the (n,2n) cross section of uranium isotopes. (author)

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.

The Importance of IgG Avidity and the Polymerase Chain Reaction in Treating Toxoplasmosis during Pregnancy: Current Knowledge

Directory of Open Access Journals (Sweden)

João Bortoletti Filho

2013-01-01

Full Text Available A brief report on the nature and epidemiology of T. gondii infection is firstly presented. The importance of the specific IgG avidity test and polymerase chain reaction (PCR for toxoplasmosis is discussed, along with their significance and importance as auxiliary methods for determining the most likely time for the initial infection by this coccidian and for defining the therapeutic strategy. Lastly, practical comments are made in relation to the classical therapeutic regimens, with special attention to the indications for fetal treatment, when this is necessary.

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.

Extended shortest path selection for package routing of complex networks

Science.gov (United States)

Ye, Fan; Zhang, Lei; Wang, Bing-Hong; Liu, Lu; Zhang, Xing-Yi

The routing strategy plays a very important role in complex networks such as Internet system and Peer-to-Peer networks. However, most of the previous work concentrates only on the path selection, e.g. Flooding and Random Walk, or finding the shortest path (SP) and rarely considering the local load information such as SP and Distance Vector Routing. Flow-based Routing mainly considers load balance and still cannot achieve best optimization. Thus, in this paper, we propose a novel dynamic routing strategy on complex network by incorporating the local load information into SP algorithm to enhance the traffic flow routing optimization. It was found that the flow in a network is greatly affected by the waiting time of the network, so we should not consider only choosing optimized path for package transformation but also consider node congestion. As a result, the packages should be transmitted with a global optimized path with smaller congestion and relatively short distance. Analysis work and simulation experiments show that the proposed algorithm can largely enhance the network flow with the maximum throughput within an acceptable calculating time. The detailed analysis of the algorithm will also be provided for explaining the efficiency.

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

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...

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.

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

Path creation in Nordic energy and road transport systems – The role of technological characteristics

DEFF Research Database (Denmark)

Hansen, Teis; Klitkou, Antje; Borup, Mads

2017-01-01

This paper reviews path-creation processes in road transport systems in the Nordic countries: e-mobility in Denmark, hydrogen and fuel-cell electrical vehicles in Norway, and advanced biofuels in Finland and Sweden. The study builds on the path creation literature, which seeks to explain the emer......This paper reviews path-creation processes in road transport systems in the Nordic countries: e-mobility in Denmark, hydrogen and fuel-cell electrical vehicles in Norway, and advanced biofuels in Finland and Sweden. The study builds on the path creation literature, which seeks to explain...... the emergence of new technological pathways. Drawing on recent insights concerning the differences between design- and manufacturing-intensive technologies, the paper analyses the influence of technological characteristics on path creation processes. The case comparison indicates that technological...... characteristics seem to have greater influence on the content of activities in the later phase rather than the early phase of path creation processes. The analysis also emphasises that barriers to path creation processes differ depending on technological characteristics. This highlights the importance...

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.

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

Thermonuclear reaction rates. III

International Nuclear Information System (INIS)

Harris, M.J.; Fowler, W.A.; Caughlan, G.R.; Zimmerman, B.A.

1983-01-01

Stellar thermonuclear reaction rates are revised and updated, adding a number of new important reaction rates. Several reactions with large negative Q-values are included, and examples of them are discussed. The importance of the decay rates for Mg-26(p,n) exp 26 Al and Al-26(n,p) exp 26 Mg for stellar studies is emphasized. 19 references

The Japanese energy sector: Current situation, and future paths

International Nuclear Information System (INIS)

Takase, Kae; Suzuki, Tatsujiro

2011-01-01

As the world's third leading economy and a major importer of fuels, the choice of future energy paths and policies that Japan makes in the next few years will have a significant influence on the energy security of the world as a whole, and of the Northeast Asia region in particular. In this article we describe the current status of and recent trends in the Japanese energy sector, including energy demand and supply by fuel and by sector. We then discuss the current energy policy situation in Japan, focusing on policies related to climate change targets, renewable energy development and deployment, liberalization of energy markets, and the evolution of the Japanese nuclear power sector. The final section of the article presents the structure of the Japan LEAP (long-range energy alternatives planning software system) dataset, describes several alternative energy paths for Japan - with an emphasis on alternative paths for nuclear power development and GHG emission abatement - and touches upon key current issues of energy policy facing Japan, as reflected in the modeling inputs and results.

The Japanese energy sector: Current situation, and future paths

Energy Technology Data Exchange (ETDEWEB)

Takase, Kae, E-mail: kae@gdl.jp [Governance Design Laboratory, Inc., 2301 City Tower Bashamichi 5-71 Onoe-cho, Naka-ku, Yokohama, Kanagawa 231-0015 (Japan); Suzuki, Tatsujiro [University of Tokyo, Graduate School of Public Policy, 7-3-1, Hongo, Bunkyo-ku, Tokyo 113-0081 (Japan)

2011-11-15

As the world's third leading economy and a major importer of fuels, the choice of future energy paths and policies that Japan makes in the next few years will have a significant influence on the energy security of the world as a whole, and of the Northeast Asia region in particular. In this article we describe the current status of and recent trends in the Japanese energy sector, including energy demand and supply by fuel and by sector. We then discuss the current energy policy situation in Japan, focusing on policies related to climate change targets, renewable energy development and deployment, liberalization of energy markets, and the evolution of the Japanese nuclear power sector. The final section of the article presents the structure of the Japan LEAP (long-range energy alternatives planning software system) dataset, describes several alternative energy paths for Japan - with an emphasis on alternative paths for nuclear power development and GHG emission abatement - and touches upon key current issues of energy policy facing Japan, as reflected in the modeling inputs and results.

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.

Primitive Path Analysis and Stress Distribution in Highly Strained Macromolecules.

Science.gov (United States)

Hsu, Hsiao-Ping; Kremer, Kurt

2018-01-16

Polymer material properties are strongly affected by entanglement effects. For long polymer chains and composite materials, they are expected to be at the origin of many technically important phenomena, such as shear thinning or the Mullins effect, which microscopically can be related to topological constraints between chains. Starting from fully equilibrated highly entangled polymer melts, we investigate the effect of isochoric elongation on the entanglement structure and force distribution of such systems. Theoretically, the related viscoelastic response usually is discussed in terms of the tube model. We relate stress relaxation in the linear and nonlinear viscoelastic regimes to a primitive path analysis (PPA) and show that tension forces both along the original paths and along primitive paths, that is, the backbone of the tube, in the stretching direction correspond to each other. Unlike homogeneous relaxation along the chain contour, the PPA reveals a so far not observed long-lived clustering of topological constraints along the chains in the deformed state.

A Catalytic Path for Electrolyte Reduction in Lithium-Ion Cells Revealed by in Situ Attenuated Total Reflection-Fourier Transform Infrared Spectroscopy

KAUST Repository

Shi, Feifei; Ross, Philip N.; Zhao, Hui; Liu, Gao; Somorjai, Gabor A.; Komvopoulos, Kyriakos

2015-01-01

© 2015 American Chemical Society. Although controlling the interfacial chemistry of electrodes in Li-ion batteries (LIBs) is crucial for maintaining the reversibility, electrolyte decomposition has not been fully understood. In this study, electrolyte decomposition on model electrode surfaces (Au and Sn) was investigated by in situ attenuated total reflection-Fourier transform infrared (ATR-FTIR) spectroscopy. Simultaneously obtained ATR-FTIR spectra and cyclic voltammetry measurements show that lithium ethylene dicarbonate and lithium propionate form on the Au electrode at 0.6 V, whereas diethyl 2,5-dioxahexane dicarboxylate and lithium propionate form on the Sn electrode surface at 1.25 V. A noncatalytic reduction path on the Au surface and a catalytic reduction path on the Sn surface are introduced to explain the surface dependence of the overpotential and product selectivity. This represents a new concept for explaining electrolyte reactions on the anode of LIBs. The present investigation shows that catalysis plays a dominant role in the electrolyte decomposition process and has important implications in electrode surface modification and electrolyte recipe selection, which are critical factors for enhancing the efficiency, durability, and reliability of LIBs.

A Catalytic Path for Electrolyte Reduction in Lithium-Ion Cells Revealed by in Situ Attenuated Total Reflection-Fourier Transform Infrared Spectroscopy

KAUST Repository

Shi, Feifei

2015-03-11

© 2015 American Chemical Society. Although controlling the interfacial chemistry of electrodes in Li-ion batteries (LIBs) is crucial for maintaining the reversibility, electrolyte decomposition has not been fully understood. In this study, electrolyte decomposition on model electrode surfaces (Au and Sn) was investigated by in situ attenuated total reflection-Fourier transform infrared (ATR-FTIR) spectroscopy. Simultaneously obtained ATR-FTIR spectra and cyclic voltammetry measurements show that lithium ethylene dicarbonate and lithium propionate form on the Au electrode at 0.6 V, whereas diethyl 2,5-dioxahexane dicarboxylate and lithium propionate form on the Sn electrode surface at 1.25 V. A noncatalytic reduction path on the Au surface and a catalytic reduction path on the Sn surface are introduced to explain the surface dependence of the overpotential and product selectivity. This represents a new concept for explaining electrolyte reactions on the anode of LIBs. The present investigation shows that catalysis plays a dominant role in the electrolyte decomposition process and has important implications in electrode surface modification and electrolyte recipe selection, which are critical factors for enhancing the efficiency, durability, and reliability of LIBs.

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...

Evaluation of in situ sulfate reduction as redox buffer capacity in groundwater flow path

International Nuclear Information System (INIS)

Ioka, Seiichiro; Iwatsuki, Teruki; Amano, Yuki; Furue, Ryoji

2007-01-01

For safety assessment of geological isolation, it is important to evaluate in situ redox buffer capacity in high-permeability zone as groundwater flow path. The study evaluated in situ sulfate reduction as redox buffer capacity in the conglomerate bedding in Toki Lignite-bearing Formation, which occurs at the lowest part of sedimentary rocks overlying basement granite. The bedding plays an important role as the main groundwater flow path. The result showed that in situ redox buffer capacity in the conglomerate bedding has been identified on first nine months, whereas in the following period the redox buffer capacity has not been identified for about fifteen months. This will be caused by the bedding became inappropriate for microbial survival as the organic matter which is needfuel for microbial activity was consumed. Thus, there will be limited redox buffer capacity in groundwater flow path even in formation including organic matter-bearing layer. (author)

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....

Simulation and validation of concentrated subsurface lateral flow paths in an agricultural landscape

Science.gov (United States)

Zhu, Q.; Lin, H. S.

2009-08-01

The importance of soil water flow paths to the transport of nutrients and contaminants has long been recognized. However, effective means of detecting concentrated subsurface flow paths in a large landscape are still lacking. The flow direction and accumulation algorithm based on single-direction flow algorithm (D8) in GIS hydrologic modeling is a cost-effective way to simulate potential concentrated flow paths over a large area once relevant data are collected. This study tested the D8 algorithm for simulating concentrated lateral flow paths at three interfaces in soil profiles in a 19.5-ha agricultural landscape in central Pennsylvania, USA. These interfaces were (1) the interface between surface plowed layers of Ap1 and Ap2 horizons, (2) the interface with subsoil water-restricting clay layer where clay content increased to over 40%, and (3) the soil-bedrock interface. The simulated flow paths were validated through soil hydrologic monitoring, geophysical surveys, and observable soil morphological features. The results confirmed that concentrated subsurface lateral flow occurred at the interfaces with the clay layer and the underlying bedrock. At these two interfaces, the soils on the simulated flow paths were closer to saturation and showed more temporally unstable moisture dynamics than those off the simulated flow paths. Apparent electrical conductivity in the soil on the simulated flow paths was elevated and temporally unstable as compared to those outside the simulated paths. The soil cores collected from the simulated flow paths showed significantly higher Mn content at these interfaces than those away from the simulated paths. These results suggest that (1) the D8 algorithm is useful in simulating possible concentrated subsurface lateral flow paths if used with appropriate threshold value of contributing area and sufficiently detailed digital elevation model (DEM); (2) repeated electromagnetic surveys can reflect the temporal change of soil water storage

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.)

Research and application of genetic algorithm in path planning of logistics distribution vehicle

Science.gov (United States)

Wang, Yong; Zhou, Heng; Wang, Ying

2017-08-01

The core of the logistics distribution system is the vehicle routing planning, research path planning problem, provide a better solution has become an important issue. In order to provide the decision support for logistics and distribution operations, this paper studies the problem of vehicle routing with capacity constraints (CVRP). By establishing a mathematical model, the genetic algorithm is used to plan the path of the logistics vehicle to meet the minimum logistics and transportation costs.

Stereochemistry of 1,2-elimination and proton-transfer reactions: toward a unified understanding.

Science.gov (United States)

Mohrig, Jerry R

2013-07-16

Many mechanistic and stereochemical studies have focused on the breaking of the C-H bond through base-catalyzed elimination reactions. When we began our research, however, chemists knew almost nothing about the stereospecificity of addition-elimination reactions involving conjugated acyclic carbonyl compounds, even though the carbonyl group is a pivotal functional group in organic chemistry. Over the last 25 years, we have studied the addition-elimination reactions of β-substituted acyclic esters, thioesters, and ketones in order to reach a comprehensive understanding of how electronic effects influence their stereochemistry. This Account brings together our understanding of the stereochemistry of 1,2-elimination and proton-transfer reactions, describing how each study has built upon previous work and contributed to our understanding of this field. When we began, chemists thought that anti stereospecificity in base-catalyzed 1,2-elimination reactions occurred via concerted E2 mechanisms, which provide a smooth path for anti elimination. Unexpectedly, we discovered that some E1cBirrev reactions produce the same anti stereospecificity as E2 reactions even though they proceed through diffusionally equilibrated, "free" enolate-anion intermediates. This result calls into question the conventional wisdom that anti stereochemistry must result from a concerted mechanism. While carrying out our research, we developed insights ranging from the role of historical contingency in the evolution of hydratase-dehydratase enzymes to the influence of buffers on the stereochemistry of H/D exchange in D2O. Negative hyperconjugation is the most important concept for understanding our results. This idea provides a unifying view for the largely anti stereochemistry in E1cBirrev elimination reactions and a basis for understanding the stereoelectronic influence of electron-withdrawing β-substituents on proton-transfer reactions.

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...

Exposure Time Distributions reveal Denitrification Rates along Groundwater Flow Path of an Agricultural Unconfined Aquifer

Science.gov (United States)

Kolbe, T.; Abbott, B. W.; Thomas, Z.; Labasque, T.; Aquilina, L.; Laverman, A.; Babey, T.; Marçais, J.; Fleckenstein, J. H.; Peiffer, S.; De Dreuzy, J. R.; Pinay, G.

2016-12-01

Groundwater contamination by nitrate is nearly ubiquitous in agricultural regions. Nitrate is highly mobile in groundwater and though it can be denitrified in the aquifer (reduced to inert N2 gas), this process requires the simultaneous occurrence of anoxia, an electron donor (e.g. organic carbon, pyrite), nitrate, and microorganisms capable of denitrification. In addition to this the ratio of the time groundwater spent in a denitrifying environment (exposure time) to the characteristic denitrification reaction time plays an important role, because denitrification can only occur if the exposure time is longer than the characteristic reaction time. Despite a long history of field studies and numerical models, it remains exceedingly difficult to measure or model exposure times in the subsurface at the catchment scale. To approach this problem, we developed a unified modelling approach combining measured environmental proxies with an exposure time based reactive transport model. We measured groundwater age, nitrogen and sulfur isotopes, and water chemistry from agricultural wells in an unconfined aquifer in Brittany, France, to quantify changes in nitrate concentration due to dilution and denitrification. Field data showed large differences in nitrate concentrations among wells, associated with differences in the exposure time distributions. By constraining a catchment-scale characteristic reaction time for denitrification with water chemistry proxies and exposure times, we were able to assess rates of denitrification along groundwater flow paths. This unified modeling approach is transferable to other catchments and could be further used to investigate how catchment structure and flow dynamics interact with biogeochemical processes such as denitrification.

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...

Total Path Length and Number of Terminal Nodes for Decision Trees

KAUST Repository

Hussain, Shahid

2014-01-01

This paper presents a new tool for study of relationships between total path length (average depth) and number of terminal nodes for decision trees. These relationships are important from the point of view of optimization of decision trees

Evaluation of cross sections for 14 important neutron-dosimetry reactions

International Nuclear Information System (INIS)

Wagner, M.; Vonach, H.; Pavlik, A.; Strohmaier, B.; Tagesen, S.; Martinez-Rico, J.

1990-01-01

The evaluation of the cross sections for the neutron dosimetry reactions 24 Mg(n,p) 24 Na, 27 Al(n,α) 24 Na, 58 Ni(n,2n) 57 Ni, 64 Zn(n,p) 64 Cu, 90 Zr(n,2n) 89 Zr and 93 Nb(n,n') 93m Nb carried out at the IRK about ten years ago were updated taking into account recent experimental results. Besides, new evaluations were performed for four additional dosimetry reactions, namely 52 Cr(n,2n) 51 Cr, 59 Co(n,2n) 58 Co, 93 Nb(n,2n) 92m Nb and 197 Au(n,2n) 196 Au. The deadlines for the retrieval of data for the different reactions lay between March 1989 and February 1990. The evaluations comprise the neutron energy range from threshold to 20 MeV, in a few cases this range is extended up to 21 MeV or 30 MeV. Cross sections and their uncertainties were evaluated in energy groups with widths of 0.1 MeV to 2.0 MeV, and relative correlation matrices of the evaluated cross sections at different energies were derived. The results of the evaluations are compared to the previous ones and to other recent evaluations reported in the literature. The main results of our previous evaluations for the reactiosn 19 F(n,2n) 18 F, 31 P(n,p) 31 Si, 63 Cu(n,2n) 62 Cu and 103 Rh(n,n') 103m Rh which remain unchanged are also given for completeness. The evaluations reported in this work will be included in the new version of the IRDF (International Reactor Dosimetry File) of the IAEA in ENDF/B-VI format. (orig.)

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

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.

Spreading paths in partially observed social networks

OpenAIRE

Onnela, Jukka-Pekka; Christakis, Nicholas A.

2012-01-01

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 a static, s...

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....

Generating feasible transition paths for testing from an extended finite state machine (EFSM) with the counter problem

OpenAIRE

Kalaji, AS; Hierons, RM; Swift, S

2009-01-01

The extended finite state machine (EFSM) is a powerful approach for modeling state-based systems. However, testing from EFSMs is complicated by the existence of infeasible paths. One important problem is the existence of a transition with a guard that references a counter variable whose value depends on previous transitions. The presence of such transitions in paths often leads to infeasible paths. This paper proposes a novel approach to bypass the counter problem. The proposed approach is ev...

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

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 ...

Intelligent Web-Based Learning System with Personalized Learning Path Guidance

Science.gov (United States)

Chen, C. M.

2008-01-01

Personalized curriculum sequencing is an important research issue for web-based learning systems because no fixed learning paths will be appropriate for all learners. Therefore, many researchers focused on developing e-learning systems with personalized learning mechanisms to assist on-line web-based learning and adaptively provide learning paths…

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.

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.

Path planning for persistent surveillance applications using fixed-wing unmanned aerial vehicles

Science.gov (United States)

Keller, James F.

This thesis addresses coordinated path planning for fixed-wing Unmanned Aerial Vehicles (UAVs) engaged in persistent surveillance missions. While uniquely suited to this mission, fixed wing vehicles have maneuver constraints that can limit their performance in this role. Current technology vehicles are capable of long duration flight with a minimal acoustic footprint while carrying an array of cameras and sensors. Both military tactical and civilian safety applications can benefit from this technology. We make three main contributions: C1 A sequential path planner that generates a C 2 flight plan to persistently acquire a covering set of data over a user designated area of interest. The planner features the following innovations: • A path length abstraction that embeds kino-dynamic motion constraints to estimate feasible path length. • A Traveling Salesman-type planner to generate a covering set route based on the path length abstraction. • A smooth path generator that provides C 2 routes that satisfy user specified curvature constraints. C2 A set of algorithms to coordinate multiple UAVs, including mission commencement from arbitrary locations to the start of a coordinated mission and de-confliction of paths to avoid collisions with other vehicles and fixed obstacles. C3 A numerically robust toolbox of spline-based algorithms tailored for vehicle routing validated through flight test experiments on multiple platforms. A variety of tests and platforms are discussed. The algorithms presented are based on a technical approach with approximately equal emphasis on analysis, computation, dynamic simulation, and flight test experimentation. Our planner (C1) directly takes into account vehicle maneuverability and agility constraints that could otherwise render simple solutions infeasible. This is especially important when surveillance objectives elevate the importance of optimized paths. Researchers have developed a diverse range of solutions for persistent

The use of partial least squares path modeling in international marketing

NARCIS (Netherlands)

Henseler, Jörg; Ringle, Christian M.; Sinkovics, Rudolf R.

2009-01-01

In order to determine the status quo of PLS path modeling in international marketing research, we conducted an exhaustive literature review. An evaluation of double-blind reviewed journals through important academic publishing databases (e.g., ABI/Inform, Elsevier ScienceDirect, Emerald Insight,

Adsorption and diffusion of H and NH{sub x} as key steps of the NH{sub x} dehydrogenation reaction at the V{sub 2}O{sub 5} (010) surface

Energy Technology Data Exchange (ETDEWEB)

Gruber, Mathis; Hermann, Klaus [Fritz-Haber-Institut der MPG, und Sfb 546, Berlin (Germany)

2009-07-01

Various selective oxidation reactions as the selective catalytic reduction (SCR) of NO{sub x} or the ammoxidation of propane/propene to acrylonitrile are processed on vanadium based metal-oxide catalysts in the presence of ammonia. In the reactions the intermediates NH{sub 2}, NH{sub 3}, and NH{sub 4} are involved indicating that the adsorption and dehydrogenation of NH{sub x}, x < 4, are important steps. We have performed theoretical studies of corresponding reaction steps where the catalyst is simulated by a finite section of the V{sub 2}O{sub 5} (010) surface. The calculations apply density-functional theory combined with clusters modeling the adsorbate system. The substrate lowers corresponding dehydrogenation energies considerably compared with values for the gas phase reaction. However, the lowering is too small to make dehydrogenation of NH{sub 3} likely to happen. Our results on the role of oxygen vacancies for the dehydrogenation indicate that such surface defects become important for the reaction. Besides the energetics also the diffusion at the surface influences the reaction. A nudged elastic band (NEB) routine has been implemented to evaluate diffusion paths and barriers. Hydrogen diffusion on the surface will be discussed and additional examples for NH{sub x} diffusion will be shown. Based on these results possible reaction scenarios for the dehydrogenation reaction will be presented.

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

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.

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.)

Cis-to- Trans Isomerization of Azobenzene Derivatives Studied with Transition Path Sampling and Quantum Mechanical/Molecular Mechanical Molecular Dynamics.

Science.gov (United States)

Muždalo, Anja; Saalfrank, Peter; Vreede, Jocelyne; Santer, Mark

2018-04-10

Azobenzene-based molecular photoswitches are becoming increasingly important for the development of photoresponsive, functional soft-matter material systems. Upon illumination with light, fast interconversion between a more stable trans and a metastable cis configuration can be established resulting in pronounced changes in conformation, dipole moment or hydrophobicity. A rational design of functional photosensitive molecules with embedded azo moieties requires a thorough understanding of isomerization mechanisms and rates, especially the thermally activated relaxation. For small azo derivatives considered in the gas phase or simple solvents, Eyring's classical transition state theory (TST) approach yields useful predictions for trends in activation energies or corresponding half-life times of the cis isomer. However, TST or improved theories cannot easily be applied when the azo moiety is part of a larger molecular complex or embedded into a heterogeneous environment, where a multitude of possible reaction pathways may exist. In these cases, only the sampling of an ensemble of dynamic reactive trajectories (transition path sampling, TPS) with explicit models of the environment may reveal the nature of the processes involved. In the present work we show how a TPS approach can conveniently be implemented for the phenomenon of relaxation-isomerization of azobenzenes starting with the simple examples of pure azobenzene and a push-pull derivative immersed in a polar (DMSO) and apolar (toluene) solvent. The latter are represented explicitly at a molecular mechanical (MM) and the azo moiety at a quantum mechanical (QM) level. We demonstrate for the push-pull azobenzene that path sampling in combination with the chosen QM/MM scheme produces the expected change in isomerization pathway from inversion to rotation in going from a low to a high permittivity (explicit) solvent model. We discuss the potential of the simulation procedure presented for comparative calculation of

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

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...

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

Organisational socialization in the context of career path changes

Directory of Open Access Journals (Sweden)

M. R. LUCA

2016-11-01

Full Text Available The paper presents the main theoretical issues of the organisational socialization: theoretical models as well as instruments used in the field research. The research in the field of organisational socialization is important mainly in the context of changes in career paths in recent times, the output of the socialization process being related to work performance, job satisfaction and organizational involvement.

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

Maillard Reaction: review

Directory of Open Access Journals (Sweden)

Júlia d'Almeida Francisquini

2017-11-01

Full Text Available Maillard reaction is an important subject of study in food science and technology and different areas of knowledge are involved such as chemistry, food engineering, nutrition and food technology. The objective of this paper is to present the basic concepts of the Maillard reaction, such as the reaction stages, the main compounds producced and some technological consequences for dairy products.

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.

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.

Multiscale Investigation on Biofilm Distribution and Its Impact on Macroscopic Biogeochemical Reaction Rates: BIOFILM DISTRIBUTION AND RATE SCALING

Energy Technology Data Exchange (ETDEWEB)

Yan, Zhifeng [Institute of Surface-Earth System Science, Tianjin University, Tianjin China; Pacific Northwest National Laboratory, Richland WA USA; Liu, Chongxuan [Pacific Northwest National Laboratory, Richland WA USA; School of Environmental Science and Engineering, Southern University of Science and Technology, Shenzhen China; Liu, Yuanyuan [Pacific Northwest National Laboratory, Richland WA USA; School of Earth Science and Engineering, Nanjing University, Nanjing China; Bailey, Vanessa L. [Pacific Northwest National Laboratory, Richland WA USA

2017-11-01

Biofilms are critical locations for biogeochemical reactions in the subsurface environment. The occurrence and distribution of biofilms at microscale as well as their impacts on macroscopic biogeochemical reaction rates are still poorly understood. This paper investigated the formation and distributions of biofilms in heterogeneous sediments using multiscale models, and evaluated the effects of biofilm heterogeneity on local and macroscopic biogeochemical reaction rates. Sediment pore structures derived from X-ray computed tomography were used to simulate the microscale flow dynamics and biofilm distribution in the sediment column. The response of biofilm formation and distribution to the variations in hydraulic and chemical properties was first examined. One representative biofilm distribution was then utilized to evaluate its effects on macroscopic reaction rates using nitrate reduction as an example. The results revealed that microorganisms primarily grew on the surfaces of grains and aggregates near preferential flow paths where both electron donor and acceptor were readily accessible, leading to the heterogeneous distribution of biofilms in the sediments. The heterogeneous biofilm distribution decreased the macroscopic rate of biogeochemical reactions as compared with those in homogeneous cases. Operationally considering the heterogeneous biofilm distribution in macroscopic reactive transport models such as using dual porosity domain concept can significantly improve the prediction of biogeochemical reaction rates. Overall, this study provided important insights into the biofilm formation and distribution in soils and sediments as well as their impacts on the macroscopic manifestation of reaction rates.

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.

VIRTUAL ENVIRONMENTAL PATHS AS A MEANS OF ECOTOURISM DEVELOPMENT IN NATURAL RESERVES OF RUSSIA

Directory of Open Access Journals (Sweden)

V. Korbut

2014-01-01

Full Text Available The innovate conception of virtual ecological paths as a foremost edition for ecotourism and attendance’s preparation in specially protected natural sites. It’s has a vital importance for remote and sensible ecosystems. The virtual ecological paths will be able to important stage of environmentalization of awareness on the base of modern technologies of elicitation, data processing and storage of information. The need to move Russia on the way of sustainable development, including in the tourism and recreation sector, has identified ecotourism as the most promising direction of tourism development. The problems of development ecotourism in Russia, the role of local and regional governments in the empowerment of ecotourism and its information support are considered.

Palladium-catalyzed coupling reactions

CERN Document Server

Molnár, Árpád

2013-01-01

This handbook and ready reference brings together all significant issues of practical importance for interested readers in one single volume. While covering homogeneous and heterogeneous catalysis, the text is unique in focusing on such important aspects as using different reaction media, microwave techniques or catalyst recycling. It also provides a comprehensive treatment of modern-day coupling reactions and emphasizes those topics that show potential for future development, such as continuous flow systems, water as a reaction medium, and catalyst immobilization, among others. With i

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

Mathematical theory of Feynman path integrals an introduction

CERN Document Server

Albeverio, Sergio A; Mazzucchi, Sonia

2008-01-01

Feynman path integrals, suggested heuristically by Feynman in the 40s, have become the basis of much of contemporary physics, from non-relativistic quantum mechanics to quantum fields, including gauge fields, gravitation, cosmology. Recently ideas based on Feynman path integrals have also played an important role in areas of mathematics like low-dimensional topology and differential geometry, algebraic geometry, infinite-dimensional analysis and geometry, and number theory. The 2nd edition of LNM 523 is based on the two first authors' mathematical approach of this theory presented in its 1st edition in 1976. To take care of the many developments since then, an entire new chapter on the current forefront of research has been added. Except for this new chapter and the correction of a few misprints, the basic material and presentation of the first edition has been maintained. At the end of each chapter the reader will also find notes with further bibliographical information.

Site selectivity of specific reaction steps important for catalysis

DEFF Research Database (Denmark)

Nielsen, Kenneth

) overlayer system. In the STM study of the structure sensitivity of the CO dissociation reaction on the Ru(0 1 54) sample, it was determined that after cooling the sample from 700K to 400K in 10-8Torr of CO or in the CO that was left after a TPD, the sample displayed periodic decorations on every other...... site, is the most stable conguration after dissociation. Preliminary results where the sample was exposed to high doses of CO, at a CO pressure of 10-5 Torr and a temperature of 550K (dissociation conditions) indicated that especially every other step had a very rough appearance after 7 min exposure...

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.

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

PATH ANALYSIS OF RECORDING SYSTEM INNOVATION FACTORS AFFECTING ADOPTION OF GOAT FARMERS

Directory of Open Access Journals (Sweden)

S. Okkyla

2014-09-01

Full Text Available The objective of this study was to evaluate the path analysis of recording system innovation factorsaffecting adoption of goat farmers. This study was conducted from January to February 2014 inPringapus District, Semarang Regency by using survey method. For determining the location, this studyused purposive sampling method. The amount of respondents were determined by quota samplingmethod. Total respondents randomly chosed were 146 farmers. The data were descriptively andquantitatively analyzed by using path analysis of statistical package for the social science (SPSS 16.Independent variables in this study were internal factor, motivation, innovation characteristics,information source, and dependent variable was adoption. Analysis of linear regression showed thatthere was no significant effect of internal factor on adoption, so that it was important to use the trimmingmethod in path analysis. The result of path analysis showed that the influence of motivation, innovationcharacteristics and information source on adoption were 0.168; 0.720 and 0.09, respectively. Innovationcharacteristics were the greatest effect on adoption. In conclusion, by improving innovationcharacteristics of respondent through motivation and information source may significantly increase theadoption of recording system in goat farmers.

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.)

Understanding the two neutron transfer reaction mechanism in {sup 206}Pb({sup 18}O,{sup 16}O){sup 208}Pb

Energy Technology Data Exchange (ETDEWEB)

Parmar, A.; Sonika [Nuclear Physics Division, Bhabha Atomic Research Centre, Mumbai - 400 085 (India); Roy, B.J., E-mail: bjroy@barc.gov.in [Nuclear Physics Division, Bhabha Atomic Research Centre, Mumbai - 400 085 (India); Jha, V.; Pal, U.K. [Nuclear Physics Division, Bhabha Atomic Research Centre, Mumbai - 400 085 (India); Sinha, T. [High Energy Nuclear and Particle Physics Division, Saha Institute of Nuclear Physics, Kolkata - 700 064 (India); Pandit, S.K.; Parkar, V.V.; Ramachandran, K.; Mahata, K.; Santra, S.; Mohanty, A.K. [Nuclear Physics Division, Bhabha Atomic Research Centre, Mumbai - 400 085 (India)

2015-08-15

The absolute cross sections for elastic scattering and two-neutron transfer reaction for {sup 18}O + {sup 206}Pb system have been measured at an incident energy near the Coulomb barrier. Detailed coupled reaction channel calculations have been carried out for description of the measured angular distributions for the elastic scattering and transfer reactions simultaneously. The two-neutron transfer reaction {sup 206}Pb({sup 18}O, {sup 16}O){sup 208}Pb in the g.s. → g.s. transition is analyzed in (i) extreme cluster model assuming a di-neutron transfer, (ii) two-step successive transfer, and (iii) microscopic approach (independent coordinate scheme) of simultaneous transfer of two neutrons. The relative importance of one step simultaneous transfer versus two-step successive transfer has been studied. Present analysis suggests dominance of cluster transfer of a di-neutron. The contribution from the two-step sequential processes is less significant, however, the combined “two-step plus simultaneous (microscopic)” calculations give a reasonably good agreement with the measurement. The possibility of multi-step route via projectile and target excitations and contribution from such indirect transfer paths to the present two-neutron transfer cross section has been investigated.

An Optimization-Driven Analysis Pipeline to Uncover Biomarkers and Signaling Paths: Cervix Cancer

Directory of Open Access Journals (Sweden)

Enery Lorenzo

2015-05-01

Full Text Available Establishing how a series of potentially important genes might relate to each other is relevant to understand the origin and evolution of illnesses, such as cancer. High‑throughput biological experiments have played a critical role in providing information in this regard. A special challenge, however, is that of trying to conciliate information from separate microarray experiments to build a potential genetic signaling path. This work proposes a two-step analysis pipeline, based on optimization, to approach meta-analysis aiming to build a proxy for a genetic signaling path.

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.

Evolvable Neuronal Paths: A Novel Basis for Information and Search in the Brain

Science.gov (United States)

Fernando, Chrisantha; Vasas, Vera; Szathmáry, Eörs; Husbands, Phil

2011-01-01

We propose a previously unrecognized kind of informational entity in the brain that is capable of acting as the basis for unlimited hereditary variation in neuronal networks. This unit is a path of activity through a network of neurons, analogous to a path taken through a hidden Markov model. To prove in principle the capabilities of this new kind of informational substrate, we show how a population of paths can be used as the hereditary material for a neuronally implemented genetic algorithm, (the swiss-army knife of black-box optimization techniques) which we have proposed elsewhere could operate at somatic timescales in the brain. We compare this to the same genetic algorithm that uses a standard ‘genetic’ informational substrate, i.e. non-overlapping discrete genotypes, on a range of optimization problems. A path evolution algorithm (PEA) is defined as any algorithm that implements natural selection of paths in a network substrate. A PEA is a previously unrecognized type of natural selection that is well suited for implementation by biological neuronal networks with structural plasticity. The important similarities and differences between a standard genetic algorithm and a PEA are considered. Whilst most experiments are conducted on an abstract network model, at the conclusion of the paper a slightly more realistic neuronal implementation of a PEA is outlined based on Izhikevich spiking neurons. Finally, experimental predictions are made for the identification of such informational paths in the brain. PMID:21887266

Computing the Free Energy along a Reaction Coordinate Using Rigid Body Dynamics.

Science.gov (United States)

Tao, Peng; Sodt, Alexander J; Shao, Yihan; König, Gerhard; Brooks, Bernard R

2014-10-14

The calculations of potential of mean force along complex chemical reactions or rare events pathways are of great interest because of their importance for many areas in chemistry, molecular biology, and material science. The major difficulty for free energy calculations comes from the great computational cost for adequate sampling of the system in high-energy regions, especially close to the reaction transition state. Here, we present a method, called FEG-RBD, in which the free energy gradients were obtained from rigid body dynamics simulations. Then the free energy gradients were integrated along a reference reaction pathway to calculate free energy profiles. In a given system, the reaction coordinates defining a subset of atoms (e.g., a solute, or the quantum mechanics (QM) region of a quantum mechanics/molecular mechanics simulation) are selected to form a rigid body during the simulation. The first-order derivatives (gradients) of the free energy with respect to the reaction coordinates are obtained through the integration of constraint forces within the rigid body. Each structure along the reference reaction path is separately subjected to such a rigid body simulation. The individual free energy gradients are integrated along the reference pathway to obtain the free energy profile. Test cases provided demonstrate both the strengths and weaknesses of the FEG-RBD method. The most significant benefit of this method comes from the fast convergence rate of the free energy gradient using rigid-body constraints instead of restraints. A correction to the free energy due to approximate relaxation of the rigid-body constraint is estimated and discussed. A comparison with umbrella sampling using a simple test case revealed the improved sampling efficiency of FEG-RBD by a factor of 4 on average. The enhanced efficiency makes this method effective for calculating the free energy of complex chemical reactions when the reaction coordinate can be unambiguously defined by a

Photon propagation in heterogeneous optical media with spatial correlations: enhanced mean-free-paths and wider-than-exponential free-path distributions

International Nuclear Information System (INIS)

Davis, A.B.; Marshak, Alexander

2004-01-01

Beer's law of exponential decay in direct transmission is well-known but its break-down in spatially variable optical media has been discussed only sporadically in the literature. We document here this break-down in three-dimensional (3D) media with complete generality and explore its ramifications for photon propagation. We show that effective transmission laws and their associated free-path distributions (FPDs) are in fact never exactly exponential in variable media of any kind. Moreover, if spatial correlations in the extinction field extend at least to the scale of the mean-free-path (MFP), FPDs are necessarily wider-than-exponential in the sense that all higher-order moments of the relevant mean-field FPDs exceed those of the exponential FPD, even if it is tuned to yield the proper MFP. The MFP itself is always larger than the inverse of average extinction in a variable medium. In a vast and important class of spatially-correlated random media, the MFP is indeed the average of the inverse of extinction. We translate these theoretical findings into a practical method for deciding a priori when 3D effects become important. Finally, we discuss an obvious but limited analogy between our analysis of spatial variability and the well-known effects of strong spectral variability in gaseous media when observed or modeled at moderate resolution

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.

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.

Core self-evaluations and work engagement: Testing a perception, action, and development path.

Directory of Open Access Journals (Sweden)

Maria Tims

Full Text Available Core self-evaluations (CSE have predictive value for important work outcomes such as job satisfaction and job performance. However, little is known about the mechanisms that may explain these relationships. The purpose of the present study is to contribute to CSE theory by proposing and subsequently providing a first test of theoretically relevant mediating paths through which CSE may be related to work engagement. Based on approach/avoidance motivation and Job Demands-Resources theory, we examined a perception (via job characteristics, action (via job crafting, and development path (via career competencies. Two independent samples were obtained from employees working in Germany and The Netherlands (N = 303 and N = 404, respectively. When taking all mediators into account, results showed that the perception path represented by autonomy and social support played a minor role in the relationship between CSE and work engagement. Specifically, autonomy did not function as a mediator in both samples while social support played a marginally significant role in the CSE-work engagement relationship in sample 1 and received full support in sample 2. The action path exemplified by job crafting mediated the relationship between CSE and work engagement in both samples. Finally, the development path operationalized with career competencies mediated the relationship between CSE and work engagement in sample 1. The study presents evidence for an action and development path over and above the often tested perception path to explain how CSE is related to work engagement. This is one of the first studies to propose and show that CSE not only influences perceptions but also triggers employee actions and developmental strategies that relate to work engagement.

Core self-evaluations and work engagement: Testing a perception, action, and development path

Science.gov (United States)

Akkermans, Jos

2017-01-01

Core self-evaluations (CSE) have predictive value for important work outcomes such as job satisfaction and job performance. However, little is known about the mechanisms that may explain these relationships. The purpose of the present study is to contribute to CSE theory by proposing and subsequently providing a first test of theoretically relevant mediating paths through which CSE may be related to work engagement. Based on approach/avoidance motivation and Job Demands-Resources theory, we examined a perception (via job characteristics), action (via job crafting), and development path (via career competencies). Two independent samples were obtained from employees working in Germany and The Netherlands (N = 303 and N = 404, respectively). When taking all mediators into account, results showed that the perception path represented by autonomy and social support played a minor role in the relationship between CSE and work engagement. Specifically, autonomy did not function as a mediator in both samples while social support played a marginally significant role in the CSE–work engagement relationship in sample 1 and received full support in sample 2. The action path exemplified by job crafting mediated the relationship between CSE and work engagement in both samples. Finally, the development path operationalized with career competencies mediated the relationship between CSE and work engagement in sample 1. The study presents evidence for an action and development path over and above the often tested perception path to explain how CSE is related to work engagement. This is one of the first studies to propose and show that CSE not only influences perceptions but also triggers employee actions and developmental strategies that relate to work engagement. PMID:28787464

Core self-evaluations and work engagement: Testing a perception, action, and development path.

Science.gov (United States)

Tims, Maria; Akkermans, Jos

2017-01-01

Core self-evaluations (CSE) have predictive value for important work outcomes such as job satisfaction and job performance. However, little is known about the mechanisms that may explain these relationships. The purpose of the present study is to contribute to CSE theory by proposing and subsequently providing a first test of theoretically relevant mediating paths through which CSE may be related to work engagement. Based on approach/avoidance motivation and Job Demands-Resources theory, we examined a perception (via job characteristics), action (via job crafting), and development path (via career competencies). Two independent samples were obtained from employees working in Germany and The Netherlands (N = 303 and N = 404, respectively). When taking all mediators into account, results showed that the perception path represented by autonomy and social support played a minor role in the relationship between CSE and work engagement. Specifically, autonomy did not function as a mediator in both samples while social support played a marginally significant role in the CSE-work engagement relationship in sample 1 and received full support in sample 2. The action path exemplified by job crafting mediated the relationship between CSE and work engagement in both samples. Finally, the development path operationalized with career competencies mediated the relationship between CSE and work engagement in sample 1. The study presents evidence for an action and development path over and above the often tested perception path to explain how CSE is related to work engagement. This is one of the first studies to propose and show that CSE not only influences perceptions but also triggers employee actions and developmental strategies that relate to work engagement.

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.

BOOK REVIEW: Path Integrals in Field Theory: An Introduction

Science.gov (United States)

Ryder, Lewis

2004-06-01

by three on gauge field theories---quantum electrodynamics and Yang--Mills theories, Faddeev--Popov ghosts and so on.There is no treatment of the quantisation of gravity.Thus in about 200 pages the reader has the chance to learn in some detail about a most important area of modern physics. The subject is tough but the style is clear and pedagogic, results for the most part being derived explicitly. The choice of topics included is main-stream and sensible and one has a clear sense that the author knows where he is going and is a reliable guide. Path Integrals in Field Theory is clearly the work of a man with considerable teaching experience and is recommended as a readable and helpful account of a rather non-trivial subject.

Importance of the support and the grade of Pt in the oxygen reduction reaction

International Nuclear Information System (INIS)

Enriquez M, O.; Fernandez V, S.M.

2004-01-01

The technology of the fuel cells type Proton Exchange Membrane (PEM), needs to define clearly the influence of the different involved parameters, this is made in general using methods of electrochemical impedance, in which the involved reactions can be presupposed. Another form of making is identifying experimentally the influence of the different parameters. In this work the obtained results are reported with for the oxygen reduction reaction using as electro catalyst platinum analytical grade and fuel cell grade and like support graphite and vulcan. It was found that as much the support as the particle size modify the over potential for the oxygen reduction reaction (Orr). (Author)

Reaction plane angle dependence of dihadron azimuthal correlations from a multiphase transport model calculation

International Nuclear Information System (INIS)

Li, W.; Zhang, S.; Ma, Y. G.; Cai, X. Z.; Chen, J. H.; Ma, G. L.; Zhong, C.; Huang, H. Z.

2009-01-01

Dihadron azimuthal angle correlations relative to the reaction plane have been investigated in Au+Au collisions at √(s NN )=200 GeV using a multiphase transport model (AMPT). Such reaction plane azimuthal-angle-dependent correlations can shed light on the path-length effect of energy loss of high-transverse-momentum particles propagating through a hot dense medium. The correlations vary with the trigger particle azimuthal angle with respect to the reaction plane direction, φ s =φ T -Ψ EP , which is consistent with the experimental observation by the STAR Collaboration. The dihadron azimuthal angle correlation functions on the away side of the trigger particle present a distinct evolution from a single-peak to a broad, possibly double-peak structure when the trigger particle direction goes from in-plane to out-of-plane with the reaction plane. The away-side angular correlation functions are asymmetric with respect to the back-to-back direction in some regions of φ s , which could provide insight into the testing v 1 method for reconstructing the reaction plane. In addition, both the root-mean-square width (W rms ) of the away-side correlation distribution and the splitting parameter (D) between the away-side double peaks increase slightly with φ s , and the average transverse momentum of away-side-associated hadrons shows a strong φ s dependence. Our results indicate that a strong parton cascade and resultant energy loss could play an important role in the appearance of a double-peak structure in the dihadron azimuthal angular correlation function on the away side of the trigger particle.

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

Ductile Damage Evolution and Strain Path Dependency

International Nuclear Information System (INIS)

Tasan, C. C.; Hoefnagels, J. M. P.; Peerlings, R. H. J.; Geers, M. G. D.; ten Horn, C. H. L. J.; Vegter, H.

2007-01-01

Forming limit diagrams are commonly used in sheet metal industry to define the safe forming regions. These diagrams are built to define the necking strains of sheet metals. However, with the rise in the popularity of advance high strength steels, ductile fracture through damage evolution has also emerged as an important parameter in the determination of limit strains. In this work, damage evolution in two different steels used in the automotive industry is examined to observe the relationship between damage evolution and the strain path that is followed during the forming operation

A low complexity method for the optimization of network path length in spatially embedded networks

International Nuclear Information System (INIS)

Chen, Guang; Yang, Xu-Hua; Xu, Xin-Li; Ming, Yong; Chen, Sheng-Yong; Wang, Wan-Liang

2014-01-01

The average path length of a network is an important index reflecting the network transmission efficiency. In this paper, we propose a new method of decreasing the average path length by adding edges. A new indicator is presented, incorporating traffic flow demand, to assess the decrease in the average path length when a new edge is added during the optimization process. With the help of the indicator, edges are selected and added into the network one by one. The new method has a relatively small time computational complexity in comparison with some traditional methods. In numerical simulations, the new method is applied to some synthetic spatially embedded networks. The result shows that the method can perform competitively in decreasing the average path length. Then, as an example of an application of this new method, it is applied to the road network of Hangzhou, China. (paper)

Temperature dependence of electron mean free path in molybdenum from ultrasonic measurements

Energy Technology Data Exchange (ETDEWEB)

Almond, D P; Detwiler, D A; Rayne, J A [Carnegie-Mellon Univ., Pittsburgh, Pa. (USA)

1975-09-08

The temperature dependence of the electronic mean free path in molybdenum has been obtained from ultrasonic attenuation measurements.For temperature up to 30 K a T/sup -2/ law is followed suggesting the importance of electron-electron scattering in the attenuation mechanism.

Control of the tritium path in process heat HTR's

International Nuclear Information System (INIS)

Kirch, N.; Scheidler, G.

1985-01-01

Nuclear Process Heat plant converting fossil fuels into liquid or gaseous secondary energy carriers generate tritium by several nuclear reactions. Control of the tritium path through the walls of the heat exchanger is highly important to meet regulatory requirements on the acceptable contamination in the product gas or liquid. Therefore, significant effort in the project 'Prototypanlage Nukleare Prozesswaerme' was put not only into generating a data base, but also into means of reducing tritium generation and permeation. Clean graphites with lithium impurities in the ppb level provide a low tritium source term. Realistic modeling of graphite retention and special helium purification systems are essentials. The main barrier to tritium permeation are heat exchanger walls requiring detailed characterization of in-situ surface layers. Studies to optimize the water/steam mass flow in the conversion process offer possibilities for further tritium retention. Progress can be demonstrated as follows: In 1980, between 2 and 8 Bq tritium per gram of product were predicted based on available data and even higher concentrations during startup. However, present day validated code predictions are below required 0.5 Bq/g equilibrium concentration level. During transients - particularly startup - this limit cannot be guaranteed as yet, but further retention potential is being offered by tritium gettering or filtering. An expected increase of the German regulatory requirement to 5 Bq/g will easily be met by present plant design under all operational conditions. (author)

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...

Global Controllability of Chemical Reactions

OpenAIRE

Drexler, Dániel András; Tóth, János

2015-01-01

Controllability of chemical reactions is an important problem in chemical engineering science. In control theory, analysis of the controllability of linear systems is well-founded, however the dynamics of chemical reactions is usually nonlinear. Global controllability properties of chemical reactions are analyzed here based on the Lie-algebra of the vector fields associated to elementary reactions. A chemical reaction is controllable almost everywhere if all the reaction rate coefficients can...

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.

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)

Hierarchical feedback modules and reaction hubs in cell signaling networks.

Science.gov (United States)

Xu, Jianfeng; Lan, Yueheng

2015-01-01

Despite much effort, identification of modular structures and study of their organizing and functional roles remain a formidable challenge in molecular systems biology, which, however, is essential in reaching a systematic understanding of large-scale cell regulation networks and hence gaining capacity of exerting effective interference to cell activity. Combining graph theoretic methods with available dynamics information, we successfully retrieved multiple feedback modules of three important signaling networks. These feedbacks are structurally arranged in a hierarchical way and dynamically produce layered temporal profiles of output signals. We found that global and local feedbacks act in very different ways and on distinct features of the information flow conveyed by signal transduction but work highly coordinately to implement specific biological functions. The redundancy embodied with multiple signal-relaying channels and feedback controls bestow great robustness and the reaction hubs seated at junctions of different paths announce their paramount importance through exquisite parameter management. The current investigation reveals intriguing general features of the organization of cell signaling networks and their relevance to biological function, which may find interesting applications in analysis, design and control of bio-networks.

Hierarchical feedback modules and reaction hubs in cell signaling networks.

Directory of Open Access Journals (Sweden)

Jianfeng Xu

Full Text Available Despite much effort, identification of modular structures and study of their organizing and functional roles remain a formidable challenge in molecular systems biology, which, however, is essential in reaching a systematic understanding of large-scale cell regulation networks and hence gaining capacity of exerting effective interference to cell activity. Combining graph theoretic methods with available dynamics information, we successfully retrieved multiple feedback modules of three important signaling networks. These feedbacks are structurally arranged in a hierarchical way and dynamically produce layered temporal profiles of output signals. We found that global and local feedbacks act in very different ways and on distinct features of the information flow conveyed by signal transduction but work highly coordinately to implement specific biological functions. The redundancy embodied with multiple signal-relaying channels and feedback controls bestow great robustness and the reaction hubs seated at junctions of different paths announce their paramount importance through exquisite parameter management. The current investigation reveals intriguing general features of the organization of cell signaling networks and their relevance to biological function, which may find interesting applications in analysis, design and control of bio-networks.

Hierarchical Feedback Modules and Reaction Hubs in Cell Signaling Networks

Science.gov (United States)

Xu, Jianfeng; Lan, Yueheng

2015-01-01

Despite much effort, identification of modular structures and study of their organizing and functional roles remain a formidable challenge in molecular systems biology, which, however, is essential in reaching a systematic understanding of large-scale cell regulation networks and hence gaining capacity of exerting effective interference to cell activity. Combining graph theoretic methods with available dynamics information, we successfully retrieved multiple feedback modules of three important signaling networks. These feedbacks are structurally arranged in a hierarchical way and dynamically produce layered temporal profiles of output signals. We found that global and local feedbacks act in very different ways and on distinct features of the information flow conveyed by signal transduction but work highly coordinately to implement specific biological functions. The redundancy embodied with multiple signal-relaying channels and feedback controls bestow great robustness and the reaction hubs seated at junctions of different paths announce their paramount importance through exquisite parameter management. The current investigation reveals intriguing general features of the organization of cell signaling networks and their relevance to biological function, which may find interesting applications in analysis, design and control of bio-networks. PMID:25951347

Counting paths with Schur transitions

Energy Technology Data Exchange (ETDEWEB)

Díaz, Pablo [Department of Physics and Astronomy, University of Lethbridge, Lethbridge, Alberta, T1K 3M4 (Canada); Kemp, Garreth [Department of Physics, University of Johannesburg, P.O. Box 524, Auckland Park 2006 (South Africa); Véliz-Osorio, Alvaro, E-mail: aveliz@gmail.com [Mandelstam Institute for Theoretical Physics, University of the Witwatersrand, WITS 2050, Johannesburg (South Africa); School of Physics and Astronomy, Queen Mary, University of London, Mile End Road, London E1 4NS (United Kingdom)

2016-10-15

In this work we explore the structure of the branching graph of the unitary group using Schur transitions. We find that these transitions suggest a new combinatorial expression for counting paths in the branching graph. This formula, which is valid for any rank of the unitary group, reproduces known asymptotic results. We proceed to establish the general validity of this expression by a formal proof. The form of this equation strongly hints towards a quantum generalization. Thus, we introduce a notion of quantum relative dimension and subject it to the appropriate consistency tests. This new quantity finds its natural environment in the context of RCFTs and fractional statistics; where the already established notion of quantum dimension has proven to be of great physical importance.

A DIRECT METHOD TO DETERMINE THE PARALLEL MEAN FREE PATH OF SOLAR ENERGETIC PARTICLES WITH ADIABATIC FOCUSING

International Nuclear Information System (INIS)

He, H.-Q.; Wan, W.

2012-01-01

The parallel mean free path of solar energetic particles (SEPs), which is determined by physical properties of SEPs as well as those of solar wind, is a very important parameter in space physics to study the transport of charged energetic particles in the heliosphere, especially for space weather forecasting. In space weather practice, it is necessary to find a quick approach to obtain the parallel mean free path of SEPs for a solar event. In addition, the adiabatic focusing effect caused by a spatially varying mean magnetic field in the solar system is important to the transport processes of SEPs. Recently, Shalchi presented an analytical description of the parallel diffusion coefficient with adiabatic focusing. Based on Shalchi's results, in this paper we provide a direct analytical formula as a function of parameters concerning the physical properties of SEPs and solar wind to directly and quickly determine the parallel mean free path of SEPs with adiabatic focusing. Since all of the quantities in the analytical formula can be directly observed by spacecraft, this direct method would be a very useful tool in space weather research. As applications of the direct method, we investigate the inherent relations between the parallel mean free path and various parameters concerning physical properties of SEPs and solar wind. Comparisons of parallel mean free paths with and without adiabatic focusing are also presented.

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''

[Drug surveillance and adverse reactions to drugs. The literature and importance of historical data].

Science.gov (United States)

Mariani, L; Minora, T; Ventresca, G P

1996-12-01

The authors highlight the essential role of pharmacovigilance and the need for a simple, efficient and low-cost system of adverse reaction (AR) reporting which could cover the whole population and all marketed drugs, and suggest that the only one presently viable is based on spontaneous reporting. To support their proposal the authors provide a definition of AR and of the different monitoring system, and list as many drugs as possible to find in the literature that have been associated with a specific AR, together with the active molecule, the therapeutic indication, the features of the AR and the regulatory actions (withdrawal from the market, restriction of use). Moreover, by describing the "history" behind some of these drugs the authors highlight the contribution that pharmacovigilance and spontaneous reporting have had to the development of regulations for approval and marketing of new drugs. It is also highlighted how some of these unexpected events (thalidomide, DES) have had a significant and important contribution to pharmacological and toxicological knowledge.

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

The mean free path of hydrogen ionizing photons during the epoch of reionization

Science.gov (United States)

Rahmati, Alireza; Schaye, Joop

2018-05-01

We use the Aurora radiation-hydrodynamical simulations to study the mean free path (MFP) for hydrogen ionizing photons during the epoch of reionization. We directly measure the MFP by averaging the distance 1 Ry photons travel before reaching an optical depth of unity along random lines-of-sight. During reionization the free paths tend to end in neutral gas with densities near the cosmic mean, while after reionization the end points tend to be overdense but highly ionized. Despite the increasing importance of discrete, over-dense systems, the cumulative contribution of systems with NHI ≲ 1016.5 cm-2 suffices to drive the MFP at z ≈ 6, while at earlier times higher column densities are more important. After reionization the typical size of HI systems is close to the local Jeans length, but during reionization it is much larger. The mean free path for photons originating close to galaxies, {MFP_{gal}}, is much smaller than the cosmic MFP. After reionization this enhancement can remain significant up to starting distances of ˜1 comoving Mpc. During reionization, however, {MFP_{gal}} for distances ˜102 - 103 comoving kpc typically exceeds the cosmic MFP. These findings have important consequences for models that interpret the intergalactic MFP as the distance escaped ionizing photons can travel from galaxies before being absorbed and may cause them to under-estimate the required escape fraction from galaxies, and/or the required emissivity of ionizing photons after reionization.

Calculation of total free energy yield as an alternative approach for predicting the importance of potential chemolithotrophic reactions in geothermal springs.

Science.gov (United States)

Dodsworth, Jeremy A; McDonald, Austin I; Hedlund, Brian P

2012-08-01

To inform hypotheses regarding the relative importance of chemolithotrophic metabolisms in geothermal environments, we calculated free energy yields of 26 chemical reactions potentially supporting chemolithotrophy in two US Great Basin hot springs, taking into account the effects of changing reactant and product activities on the Gibbs free energy as each reaction progressed. Results ranged from 1.2 × 10(-5) to 3.6 J kg(-1) spring water, or 3.7 × 10(-5) to 11.5 J s(-1) based on measured flow rates, with aerobic oxidation of CH(4) or NH4 + giving the highest average yields. Energy yields calculated without constraining pH were similar to those at constant pH except for reactions where H(+) was consumed, which often had significantly lower yields when pH was unconstrained. In contrast to the commonly used normalization of reaction chemical affinities per mole of electrons transferred, reaction energy yields for a given oxidant varied by several orders of magnitude and were more sensitive to differences in the activities of products and reactants. The high energy yield of aerobic ammonia oxidation is consistent with previous observations of significant ammonia oxidation rates and abundant ammonia-oxidizing archaea in sediments of these springs. This approach offers an additional lens through which to view the thermodynamic landscape of geothermal springs. © 2012 Federation of European Microbiological Societies. Published by Blackwell Publishing Ltd. All rights reserved.

Path searching in switching networks using cellular algorithm

Energy Technology Data Exchange (ETDEWEB)

Koczy, L T; Langer, J; Legendi, T

1981-01-01

After a survey of the important statements in the paper A Mathematical Model of Path Searching in General Type Switching Networks (see IBID., vol.25, no.1, p.31-43, 1981) the authors consider the possible implementation for cellular automata of the algorithm introduced there. The cellular field used consists of 5 neighbour 8 state cells. Running times required by a traditional serial processor and by the cellular field, respectively, are compared. By parallel processing this running time can be reduced. 5 references.

Quasielastic reactions

International Nuclear Information System (INIS)

Henning, W.

1979-01-01

Quasielastic reaction studies, because of their capability to microscopically probe nuclear structure, are still of considerable interest in heavy-ion reactions. The recent progress in understanding various aspects of the reaction mechanism make this aim appear closer. The relation between microscopic and macroscopic behavior, as suggested, for example, by the single proton transfer data to individual final states or averaged excitation energy intervals, needs to be explored. It seems particularly useful to extend measurements to higher incident energies, to explore and understand nuclear structure aspects up to the limit of the energy range where they are important

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...

Theoretical insights into the sites and mechanisms for base catalyzed esterification and aldol condensation reactions over Cu.

Science.gov (United States)

Neurock, Matthew; Tao, Zhiyuan; Chemburkar, Ashwin; Hibbitts, David D; Iglesia, Enrique

2017-04-28

Condensation and esterification are important catalytic routes in the conversion of polyols and oxygenates derived from biomass to fuels and chemical intermediates. Previous experimental studies show that alkanal, alkanol and hydrogen mixtures equilibrate over Cu/SiO 2 and form surface alkoxides and alkanals that subsequently promote condensation and esterification reactions. First-principle density functional theory (DFT) calculations were carried out herein to elucidate the elementary paths and the corresponding energetics for the interconversion of propanal + H 2 to propanol and the subsequent C-C and C-O bond formation paths involved in aldol condensation and esterification of these mixtures over model Cu surfaces. Propanal and hydrogen readily equilibrate with propanol via C-H and O-H addition steps to form surface propoxide intermediates and equilibrated propanal/propanol mixtures. Surface propoxides readily form via low energy paths involving a hydrogen addition to the electrophilic carbon center of the carbonyl of propanal or via a proton transfer from an adsorbed propanol to a vicinal propanal. The resulting propoxide withdraws electron density from the surface and behaves as a base catalyzing the activation of propanal and subsequent esterification and condensation reactions. These basic propoxides can readily abstract the acidic C α -H of propanal to produce the CH 3 CH (-) CH 2 O* enolate, thus initiating aldol condensation. The enolate can subsequently react with a second adsorbed propanal to form a C-C bond and a β-alkoxide alkanal intermediate. The β-alkoxide alkanal can subsequently undergo facile hydride transfer to form the 2-formyl-3-pentanone intermediate that decarbonylates to give the 3-pentanone product. Cu is unique in that it rapidly catalyzes the decarbonylation of the C 2n intermediates to form C 2n-1 3-pentanone as the major product with very small yields of C 2n products. This is likely due to the absence of Brønsted acid sites

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...

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.

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.

Analytical transmissibility based transfer path analysis for multi-energy-domain systems using four-pole parameter theory

Science.gov (United States)

Mashayekhi, Mohammad Jalali; Behdinan, Kamran

2017-10-01

The increasing demand to minimize undesired vibration and noise levels in several high-tech industries has generated a renewed interest in vibration transfer path analysis. Analyzing vibration transfer paths within a system is of crucial importance in designing an effective vibration isolation strategy. Most of the existing vibration transfer path analysis techniques are empirical which are suitable for diagnosis and troubleshooting purpose. The lack of an analytical transfer path analysis to be used in the design stage is the main motivation behind this research. In this paper an analytical transfer path analysis based on the four-pole theory is proposed for multi-energy-domain systems. Bond graph modeling technique which is an effective approach to model multi-energy-domain systems is used to develop the system model. In this paper an electro-mechanical system is used as a benchmark example to elucidate the effectiveness of the proposed technique. An algorithm to obtain the equivalent four-pole representation of a dynamical systems based on the corresponding bond graph model is also presented in this paper.

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.

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.

Using cerium anomaly as an indicator of redox reactions in constructed wetland

Science.gov (United States)

Liang, R.

2013-12-01

The study area, Chiayi County located in southern Taiwan, has highly developed livestock. The surface water has very low dissolved oxygen and high NH4. Under the situation, constructed wetland becomes the most effective and economic choice to treat the wastewater in the natural waterways. Hebao Island free surface constructed wetland started to operate in late 2006. It covers an area of 0.28 km2 and is subdivided into 3 major cells, which are sedimentation cell, 1st aeration cell with rooted plants and 2nd aeration cell with float plants. The water depth of cells ranges from 0.6 m to 1.2 m. The total hydraulic retention time is about a half day. In this study, the water samples were sequentially collected along the flow path. The results of hydrochemical analysis show that the untreated inflow water can be characterized with enriched NH4 (11 ppm), sulfate (6 ppm) and arsenic (50 ppb). The removal efficiency of NH4 in the first two cells is arsenic is still higher than the permissible limits recommended by WHO (10 ppb). The wetland operation should be tuned to take more arsenic away in the future. As demonstrated in the above, oxidation reaction is the most dominant mechanism to remove pollutants from the wastewater; therefore, dissolved oxygen is traditionally considered as an important indicator to evaluate the operation efficiency of wetland. However, it would need longer time to achieve equilibrium state of redox reaction involving dissolved oxygen due to the slower reaction rate. For example, the input water in this study has fairly high dissolved oxygen (5 ppm) but the NH4 content is still high, which indicates a non-equilibrium condition. In this study, the cerium anomaly is alternatively utilized to evaluate the water redox state. The results demonstrate that the input water has the negative cerium anomaly of -0.16. Along the flow path, the cerium negative anomaly does not change in the first two cells and dramatically becomes -0.23 in cell 3. The trend of

The force control and path planning of electromagnetic induction-based massage robot.

Science.gov (United States)

Wang, Wendong; Zhang, Lei; Li, Jinzhe; Yuan, Xiaoqing; Shi, Yikai; Jiang, Qinqin; He, Lijing

2017-07-20

Massage robot is considered as an effective physiological treatment to relieve fatigue, improve blood circulation, relax muscle tone, etc. The simple massage equipment quickly spread into market due to low cost, but they are not widely accepted due to restricted massage function. Complicated structure and high cost caused difficulties for developing multi-function massage equipment. This paper presents a novel massage robot which can achieve tapping, rolling, kneading and other massage operations, and proposes an improved reciprocating path planning algorithm to improve massage effect. The number of coil turns, the coil current and the distance between massage head and yoke were chosen to investigate the influence on massage force by finite element method. The control system model of the wheeled massage robot was established, including control subsystem of the motor, path algorithm control subsystem, parameter module of the massage robot and virtual reality interface module. The improved reciprocating path planning algorithm was proposed to improve regional coverage rate and massage effect. The influence caused by coil current, the number of coil turns and the distance between massage head and yoke were simulated in Maxwell. It indicated that coil current has more important influence compared to the other two factors. The path planning simulation of the massage robot was completed in Matlab, and the results show that the improved reciprocating path planning algorithm achieved higher coverage rate than the traditional algorithm. With the analysis of simulation results, it can be concluded that the number of coil turns and the distance between the moving iron core and the yoke could be determined prior to coil current, and the force can be controllable by optimizing structure parameters of massage head and adjusting coil current. Meanwhile, it demonstrates that the proposed algorithm could effectively improve path coverage rate during massage operations, therefore

Feshbach-Kerman-Koonin analysis of 93Nb reactions: P→Q transitions and reduced importance of multistep compound emission

International Nuclear Information System (INIS)

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

1993-01-01

We have implemented multistep compound (MSC) and multistep direct (MSD) preequilibrium theories of Feshbach, Kerman, and Koonin (FKK) for the calculation of nucleon-induced reactions. Unlike most previous analyses, which have concentrated on just one of these multistep mechanisms, we consider both mechanisms as well as subsequent Hauser-Feshbach equilibrium emission, and describe the complete nucleon emission spectra and angular distributions quantum mechanically. We compare theoretical calculations of (n,n') and (n,p) reactions on 93 Nb at energies of 14, 20, and 25.7 MeV with experimental data. Our analysis suggests that the FKK theory should be modified to allow transitions from the MSD to MSC preequilibrium chains, and shows MSC processes to be less important than previously thought. We find that the MSD mechanism dominates preequilibrium emission even for incident neutron energies as low as 14 MeV. A model to account for preequilibrium flux cascading from the MSD to MSC chain is presented, and we check its validity with a least-squares fit to data which establishes the experimentally observed partitioning between MSD and MSC

Redox reaction rates in shallow aquifers: Implications for nitrate transport in groundwater and streams

Science.gov (United States)

Tesoriero, Anthony J.

2012-01-01

Groundwater age and water chemistry data along flow paths from recharge areas to streams were used to evaluate the trends and transformations of agricultural chemicals. Results from this analysis indicate that median nitrate recharge concentrations in these agricultural areas have increased markedly over the last 50 years from 4 mg N/L in samples collected prior to 1983 to 7.5 mg N/L in samples collected since 1983. The effect that nitrate accumulation in shallow aquifers will have on drinking water quality and stream ecosystems is dependent on the rate of redox reactions along flow paths and on the age distribution of nitrate discharging to supply wells and streams.

Phase-space path-integral calculation of the Wigner function

International Nuclear Information System (INIS)

Samson, J H

2003-01-01

The Wigner function W(q, p) is formulated as a phase-space path integral, whereby its sign oscillations can be seen to follow from interference between the geometrical phases of the paths. The approach has similarities to the path-centroid method in the configuration-space path integral. Paths can be classified by the midpoint of their ends; short paths where the midpoint is close to (q, p) and which lie in regions of low energy (low P function of the Hamiltonian) will dominate, and the enclosed area will determine the sign of the Wigner function. As a demonstration, the method is applied to a sequence of density matrices interpolating between a Poissonian number distribution and a number state, each member of which can be represented exactly by a discretized path integral with a finite number of vertices. Saddle-point evaluation of these integrals recovers (up to a constant factor) the WKB approximation to the Wigner function of a number state

PATHS groundwater hydrologic model

Energy Technology Data Exchange (ETDEWEB)

Nelson, R.W.; Schur, J.A.

1980-04-01

A preliminary evaluation capability for two-dimensional groundwater pollution problems was developed as part of the Transport Modeling Task for the Waste Isolation Safety Assessment Program (WISAP). Our approach was to use the data limitations as a guide in setting the level of modeling detail. PATHS Groundwater Hydrologic Model is the first level (simplest) idealized hybrid analytical/numerical model for two-dimensional, saturated groundwater flow and single component transport; homogeneous geology. This document consists of the description of the PATHS groundwater hydrologic model. The preliminary evaluation capability prepared for WISAP, including the enhancements that were made because of the authors' experience using the earlier capability is described. Appendixes A through D supplement the report as follows: complete derivations of the background equations are provided in Appendix A. Appendix B is a comprehensive set of instructions for users of PATHS. It is written for users who have little or no experience with computers. Appendix C is for the programmer. It contains information on how input parameters are passed between programs in the system. It also contains program listings and test case listing. Appendix D is a definition of terms.

The kinetics of the cerium(IV)-uranium(IV) reaction at low sulfate concentrations

International Nuclear Information System (INIS)

Michaille, P.; Kikindai, T.

1977-01-01

The rate of oxidation of uranium(IV) by cerium(IV) was measured with a stopped-flow spectrophotometer at sulfuric acid concentrations of 2 x 10 -6 to 0.5 M. At a constant hydrogen ion concentration of 0.5 M, the maximum rate constant was observed for 2 x 10 -3 M sulfuric acid; at that concentration, two sulfate ions were involved in the activated complex. The dependence of the rate constant on the hydrogen ion concentration showed that the reaction paths involving one or two sulfate ions also involved one hydroxyl ion, whereas one hydrogen ion was involved in the five sulfate dependent path. Spectrophotometric measurements supported the existence of a hydrolyzed monosulfatocomplex of cerium(IV). (author)

Status survey on the adverse reactions of CT contrast media

International Nuclear Information System (INIS)

Moon, Il Bong; Dong, Kyung Rae; Kim, Kwang Cheol

2016-01-01

This study is aimed at suggesting the necessity of critical paths for the adverse reactions of contrast media, and investigating the ways to respond properly at the time of adverse reactions. The question on the size of hospitals in possession of CT equipment indicated that general hospitals accounted for 50% at the highest rate. In terms of job experience, 50% of radiological technologists had more than 10 years of experience, which accounted for the highest rate. It was shown that the average number of radiological technologists in the CT room was 3, that of nurses 0.6 and that of administrative workers and others 0.3 (87.5%) of respondents explained the treatment method of adverse reaction, and 97.5% responded that they were using the manual for the case of adverse reactions. Also, 87.5% of respondents indicated that they had the division of works at the time of adverse reaction, and the yearly average number of cases was 35. The average handling time was shown to be 51 minutes. This Emergency treatment manual and Critical Pathway program can be used as one of the patient care tools for reducing the adverse reactions to contrast media and increasing the efficiency of care process in CT examination settings

Status survey on the adverse reactions of CT contrast media

Energy Technology Data Exchange (ETDEWEB)

Moon, Il Bong; Dong, Kyung Rae [Dept. of Radiological Technology, Gwangju Health University, Gwangju (Korea, Republic of); Kim, Kwang Cheol [Social Disaster Management Division, Jeollanamdo Provincial Government, Muan (Korea, Republic of)

2016-11-15

This study is aimed at suggesting the necessity of critical paths for the adverse reactions of contrast media, and investigating the ways to respond properly at the time of adverse reactions. The question on the size of hospitals in possession of CT equipment indicated that general hospitals accounted for 50% at the highest rate. In terms of job experience, 50% of radiological technologists had more than 10 years of experience, which accounted for the highest rate. It was shown that the average number of radiological technologists in the CT room was 3, that of nurses 0.6 and that of administrative workers and others 0.3 (87.5%) of respondents explained the treatment method of adverse reaction, and 97.5% responded that they were using the manual for the case of adverse reactions. Also, 87.5% of respondents indicated that they had the division of works at the time of adverse reaction, and the yearly average number of cases was 35. The average handling time was shown to be 51 minutes. This Emergency treatment manual and Critical Pathway program can be used as one of the patient care tools for reducing the adverse reactions to contrast media and increasing the efficiency of care process in CT examination settings.

Modeling and Solving the Train Pathing Problem

Directory of Open Access Journals (Sweden)

Chuen-Yih Chen

2009-04-01

Full Text Available In a railroad system, train pathing is concerned with the assignment of trains to links and tracks, and train timetabling allocates time slots to trains. In this paper, we present an optimization heuristic to solve the train pathing and timetabling problem. This heuristic allows the dwell time of trains in a station or link to be dependent on the assigned tracks. It also allows the minimum clearance time between the trains to depend on their relative status. The heuristic generates a number of alternative paths for each train service in the initialization phase. Then it uses a neighborhood search approach to find good feasible combinations of these paths. A linear program is developed to evaluate the quality of each combination that is encountered. Numerical examples are provided.

DFT analysis of the reaction paths of formaldehyde decomposition on silver.

Science.gov (United States)

Montoya, Alejandro; Haynes, Brian S

2009-07-16

Periodic density functional theory is used to study the dehydrogenation of formaldehyde (CH(2)O) on the Ag(111) surface and in the presence of adsorbed oxygen or hydroxyl species. Thermodynamic and kinetic parameters of elementary surface reactions have been determined. The dehydrogenation of CH(2)O on clean Ag(111) is thermodynamically and kinetically unfavorable. In particular, the activation energy for the first C-H bond scission of adsorbed CH(2)O (25.8 kcal mol(-1)) greatly exceeds the desorption energy for molecular CH(2)O (2.5 kcal mol(-1)). Surface oxygen promotes the destruction of CH(2)O through the formation of CH(2)O(2), which readily decomposes to CHO(2) and then in turn to CO(2) and adsorbed hydrogen. Analysis of site selectivity shows that CH(2)O(2), CHO(2), and CHO are strongly bound to the surface through the bridge sites, whereas CO and CO(2) are weakly adsorbed with no strong preference for a particular surface site. Dissociation of CO and CO(2) on the Ag(111) surface is highly activated and therefore unfavorable with respect to their molecular desorption.

Special cases of the quadratic shortest path problem

NARCIS (Netherlands)

Sotirov, Renata; Hu, Hao

2017-01-01

The quadratic shortest path problem (QSPP) is the problem of finding a path with prespecified start vertex s and end vertex t in a digraph such that the sum of weights of arcs and the sum of interaction costs over all pairs of arcs on the path is minimized. We first consider a variant of the QSPP

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

A Key Event Path Analysis Approach for Integrated Systems

Directory of Open Access Journals (Sweden)

Jingjing Liao

2012-01-01

Full Text Available By studying the key event paths of probabilistic event structure graphs (PESGs, a key event path analysis approach for integrated system models is proposed. According to translation rules concluded from integrated system architecture descriptions, the corresponding PESGs are constructed from the colored Petri Net (CPN models. Then the definitions of cycle event paths, sequence event paths, and key event paths are given. Whereafter based on the statistic results after the simulation of CPN models, key event paths are found out by the sensitive analysis approach. This approach focuses on the logic structures of CPN models, which is reliable and could be the basis of structured analysis for discrete event systems. An example of radar model is given to characterize the application of this approach, and the results are worthy of trust.

Fusion hindrance in reactions with very heavy ions: Border between normal and hindered fusion

International Nuclear Information System (INIS)

Shen Caiwan; Li Qingfeng; Boilley, David; Shen Junjie; Abe, Yasuhisa

2011-01-01

The fusion hindrance in heavy-ion collisions is studied in the framework of the two-center liquid drop model. It appears that the neck and the radial degrees of freedom might both be hampered by an inner potential barrier on their path between the contact configuration to the compound nucleus. Heavy-ion reactions with and without the two kinds of fusion hindrance are classified through systematic calculations. It is found that the number of reactions without radial fusion hindrance is much smaller than that without neck fusion hindrance, and for both kinds of fusion hindrance the number of reactions without fusion hindrance at small mass-asymmetry parameter α is smaller than that at large α. In the formation of a given compound nucleus, if a reaction with α c is not hindered, then other reactions with α>α c are also not hindered, as is well known experimentally.

Comparison of tool feed influence in CNC polishing between a novel circular-random path and other pseudo-random paths.

Science.gov (United States)

Takizawa, Ken; Beaucamp, Anthony

2017-09-18

A new category of circular pseudo-random paths is proposed in order to suppress repetitive patterns and improve surface waviness on ultra-precision polished surfaces. Random paths in prior research had many corners, therefore deceleration of the polishing tool affected the surface waviness. The new random path can suppress velocity changes of the polishing tool and thus restrict degradation of the surface waviness, making it suitable for applications with stringent mid-spatial-frequency requirements such as photomask blanks for EUV lithography.