Rare events via multiple reaction channels sampled by path replica exchange

NARCIS (Netherlands)

Bolhuis, P.G.

2008-01-01

Transition path sampling (TPS) was developed for studying activated processes in complex systems with unknown reaction coordinate. Transition interface sampling (TIS) allows efficient evaluation of the rate constants. However, when the transition can occur via more than one reaction channel

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.

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

International Nuclear Information System (INIS)

Li, Tiejun; Lin, Feng

2016-01-01

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

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.

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

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

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.

A quantum generalization of intrinsic reaction coordinate using path integral centroid coordinates

International Nuclear Information System (INIS)

Shiga, Motoyuki; Fujisaki, Hiroshi

2012-01-01

We propose a generalization of the intrinsic reaction coordinate (IRC) for quantum many-body systems described in terms of the mass-weighted ring polymer centroids in the imaginary-time path integral theory. This novel kind of reaction coordinate, which may be called the ''centroid IRC,'' corresponds to the minimum free energy path connecting reactant and product states with a least amount of reversible work applied to the center of masses of the quantum nuclei, i.e., the centroids. We provide a numerical procedure to obtain the centroid IRC based on first principles by combining ab initio path integral simulation with the string method. This approach is applied to NH 3 molecule and N 2 H 5 - ion as well as their deuterated isotopomers to study the importance of nuclear quantum effects in the intramolecular and intermolecular proton transfer reactions. We find that, in the intramolecular proton transfer (inversion) of NH 3 , the free energy barrier for the centroid variables decreases with an amount of about 20% compared to the classical one at the room temperature. In the intermolecular proton transfer of N 2 H 5 - , the centroid IRC is largely deviated from the ''classical'' IRC, and the free energy barrier is reduced by the quantum effects even more drastically.

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.

Dual level reaction-path dynamics calculations on the C2H6 + OH → C2H5 + H2O reaction

International Nuclear Information System (INIS)

Coitino, E.L.; Truhlar, D.G.

1996-01-01

Interpolated Variational Transition State Theory with Multidimensional Tunneling contributions (IVTST/MT) has been applied to the reaction of C 2 H 6 + OH, and it yields rate constants that agree well with the available experimental information. The main disadvantage of this method is the difficulty of interpolating all required information from a few points along the reaction path. A more recent alternative is Variational Transition State Theory with Multidimensional Tunneling and Interpolated Corrections (VTST/MT-IC, also called dual-level direct dynamics), in which the reaction-path properties are first determined at an economical (lower) level of theory and then open-quotes correctedclose quotes using more accurate information obtained at a higher level for a selected number of points on the reaction path. The VTST/MT-IC method also allows for interpolation through die wider reaction swath when large-curvature tunneling occurs. In the present work we examine the affordability/accuracy tradeoff for several combinations of higher and lower levels for VTST/MT-IC reaction rate calculations on the C 2 H 6 + OH process. Various levels of theory (including NDDO-SRP and ab initio ROMP2, UQCISD, UQCISD(T), and UCCSD) have been employed for the electronic structure calculations. We also compare several semiclassical approaches implemented in the POLYRATE and MORATE programs for taking tunneling effects into account

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.

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.

Software news and update PyFrag - Streamlining your reaction path analysis

NARCIS (Netherlands)

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

2008-01-01

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

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

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.

Consistent Partial Least Squares Path Modeling via Regularization.

Science.gov (United States)

Jung, Sunho; Park, JaeHong

2018-01-01

Partial least squares (PLS) path modeling is a component-based structural equation modeling that has been adopted in social and psychological research due to its data-analytic capability and flexibility. A recent methodological advance is consistent PLS (PLSc), designed to produce consistent estimates of path coefficients in structural models involving common factors. In practice, however, PLSc may frequently encounter multicollinearity in part because it takes a strategy of estimating path coefficients based on consistent correlations among independent latent variables. PLSc has yet no remedy for this multicollinearity problem, which can cause loss of statistical power and accuracy in parameter estimation. Thus, a ridge type of regularization is incorporated into PLSc, creating a new technique called regularized PLSc. A comprehensive simulation study is conducted to evaluate the performance of regularized PLSc as compared to its non-regularized counterpart in terms of power and accuracy. The results show that our regularized PLSc is recommended for use when serious multicollinearity is present.

Consistent Partial Least Squares Path Modeling via Regularization

Directory of Open Access Journals (Sweden)

Sunho Jung

2018-02-01

Full Text Available Partial least squares (PLS path modeling is a component-based structural equation modeling that has been adopted in social and psychological research due to its data-analytic capability and flexibility. A recent methodological advance is consistent PLS (PLSc, designed to produce consistent estimates of path coefficients in structural models involving common factors. In practice, however, PLSc may frequently encounter multicollinearity in part because it takes a strategy of estimating path coefficients based on consistent correlations among independent latent variables. PLSc has yet no remedy for this multicollinearity problem, which can cause loss of statistical power and accuracy in parameter estimation. Thus, a ridge type of regularization is incorporated into PLSc, creating a new technique called regularized PLSc. A comprehensive simulation study is conducted to evaluate the performance of regularized PLSc as compared to its non-regularized counterpart in terms of power and accuracy. The results show that our regularized PLSc is recommended for use when serious multicollinearity is present.

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 Local Search Modeling for Constrained Optimum Paths Problems (Extended Abstract

Directory of Open Access Journals (Sweden)

Quang Dung Pham

2009-10-01

Full Text Available Constrained Optimum Path (COP problems appear in many real-life applications, especially on communication networks. Some of these problems have been considered and solved by specific techniques which are usually difficult to extend. In this paper, we introduce a novel local search modeling for solving some COPs by local search. The modeling features the compositionality, modularity, reuse and strengthens the benefits of Constrained-Based Local Search. We also apply the modeling to the edge-disjoint paths problem (EDP. We show that side constraints can easily be added in the model. Computational results show the significance of the approach.

Path Models of Vocal Emotion Communication.

Directory of Open Access Journals (Sweden)

Tanja Bänziger

Full Text Available We propose to use a comprehensive path model of vocal emotion communication, encompassing encoding, transmission, and decoding processes, to empirically model data sets on emotion expression and recognition. The utility of the approach is demonstrated for two data sets from two different cultures and languages, based on corpora of vocal emotion enactment by professional actors and emotion inference by naïve listeners. Lens model equations, hierarchical regression, and multivariate path analysis are used to compare the relative contributions of objectively measured acoustic cues in the enacted expressions and subjective voice cues as perceived by listeners to the variance in emotion inference from vocal expressions for four emotion families (fear, anger, happiness, and sadness. While the results confirm the central role of arousal in vocal emotion communication, the utility of applying an extended path modeling framework is demonstrated by the identification of unique combinations of distal cues and proximal percepts carrying information about specific emotion families, independent of arousal. The statistical models generated show that more sophisticated acoustic parameters need to be developed to explain the distal underpinnings of subjective voice quality percepts that account for much of the variance in emotion inference, in particular voice instability and roughness. The general approach advocated here, as well as the specific results, open up new research strategies for work in psychology (specifically emotion and social perception research and engineering and computer science (specifically research and development in the domain of affective computing, particularly on automatic emotion detection and synthetic emotion expression in avatars.

Extracting the invariant model from the feedback paths of digital hearing aids

DEFF Research Database (Denmark)

Ma, Guilin; Gran, Fredrik; Jacobsen, Finn

2011-01-01

environments given a specific type of hearing aids. Based on this observation, a feedback path model that consists of an invariant model and a variant model is proposed. A common-acoustical-pole and zero model-based approach and an iterative least-square search-based approach are used to extract the invariant...... model from a set of impulse responses of the feedback paths. A hybrid approach combining the two methods is also proposed. The general properties of the three methods are studied using artificial datasets, and the methods are cross-validated using the measured feedback paths. The results show...

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...

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

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

Energy Technology Data Exchange (ETDEWEB)

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

1976-03-01

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

Evaluating Status Change of Soil Potassium from Path Model

Science.gov (United States)

He, Wenming; Chen, Fang

2013-01-01

The purpose of this study is to determine critical environmental parameters of soil K availability and to quantify those contributors by using a proposed path model. In this study, plot experiments were designed into different treatments, and soil samples were collected and further analyzed in laboratory to investigate soil properties influence on soil potassium forms (water soluble K, exchangeable K, non-exchangeable K). Furthermore, path analysis based on proposed path model was carried out to evaluate the relationship between potassium forms and soil properties. Research findings were achieved as followings. Firstly, key direct factors were soil S, ratio of sodium-potassium (Na/K), the chemical index of alteration (CIA), Soil Organic Matter in soil solution (SOM), Na and total nitrogen in soil solution (TN), and key indirect factors were Carbonate (CO3), Mg, pH, Na, S, and SOM. Secondly, path model can effectively determine direction and quantities of potassium status changes between Exchangeable potassium (eK), Non-exchangeable potassium (neK) and water-soluble potassium (wsK) under influences of specific environmental parameters. In reversible equilibrium state of , K balance state was inclined to be moved into β and χ directions in treatments of potassium shortage. However in reversible equilibrium of , K balance state was inclined to be moved into θ and λ directions in treatments of water shortage. Results showed that the proposed path model was able to quantitatively disclose moving direction of K status and quantify its equilibrium threshold. It provided a theoretical and practical basis for scientific and effective fertilization in agricultural plants growth. PMID:24204659

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.

An Anatomically Constrained Model for Path Integration in the Bee Brain.

Science.gov (United States)

Stone, Thomas; Webb, Barbara; Adden, Andrea; Weddig, Nicolai Ben; Honkanen, Anna; Templin, Rachel; Wcislo, William; Scimeca, Luca; Warrant, Eric; Heinze, Stanley

2017-10-23

Path integration is a widespread navigational strategy in which directional changes and distance covered are continuously integrated on an outward journey, enabling a straight-line return to home. Bees use vision for this task-a celestial-cue-based visual compass and an optic-flow-based visual odometer-but the underlying neural integration mechanisms are unknown. Using intracellular electrophysiology, we show that polarized-light-based compass neurons and optic-flow-based speed-encoding neurons converge in the central complex of the bee brain, and through block-face electron microscopy, we identify potential integrator cells. Based on plausible output targets for these cells, we propose a complete circuit for path integration and steering in the central complex, with anatomically identified neurons suggested for each processing step. The resulting model circuit is thus fully constrained biologically and provides a functional interpretation for many previously unexplained architectural features of the central complex. Moreover, we show that the receptive fields of the newly discovered speed neurons can support path integration for the holonomic motion (i.e., a ground velocity that is not precisely aligned with body orientation) typical of bee flight, a feature not captured in any previously proposed model of path integration. In a broader context, the model circuit presented provides a general mechanism for producing steering signals by comparing current and desired headings-suggesting a more basic function for central complex connectivity, from which path integration may have evolved. Copyright © 2017 Elsevier Ltd. All rights reserved.

Evaluating status change of soil potassium from path model.

Directory of Open Access Journals (Sweden)

Wenming He

Full Text Available The purpose of this study is to determine critical environmental parameters of soil K availability and to quantify those contributors by using a proposed path model. In this study, plot experiments were designed into different treatments, and soil samples were collected and further analyzed in laboratory to investigate soil properties influence on soil potassium forms (water soluble K, exchangeable K, non-exchangeable K. Furthermore, path analysis based on proposed path model was carried out to evaluate the relationship between potassium forms and soil properties. Research findings were achieved as followings. Firstly, key direct factors were soil S, ratio of sodium-potassium (Na/K, the chemical index of alteration (CIA, Soil Organic Matter in soil solution (SOM, Na and total nitrogen in soil solution (TN, and key indirect factors were Carbonate (CO3, Mg, pH, Na, S, and SOM. Secondly, path model can effectively determine direction and quantities of potassium status changes between Exchangeable potassium (eK, Non-exchangeable potassium (neK and water-soluble potassium (wsK under influences of specific environmental parameters. In reversible equilibrium state of [Formula: see text], K balance state was inclined to be moved into β and χ directions in treatments of potassium shortage. However in reversible equilibrium of [Formula: see text], K balance state was inclined to be moved into θ and λ directions in treatments of water shortage. Results showed that the proposed path model was able to quantitatively disclose moving direction of K status and quantify its equilibrium threshold. It provided a theoretical and practical basis for scientific and effective fertilization in agricultural plants growth.

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)

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

Directory of Open Access Journals (Sweden)

Zhang Bin Loo

2017-01-01

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

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...

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

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.

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...

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.

Neuromorphic model of magnocellular and parvocellular visual paths: spatial resolution

International Nuclear Information System (INIS)

Aguirre, Rolando C; Felice, Carmelo J; Colombo, Elisa M

2007-01-01

Physiological studies of the human retina show the existence of at least two visual information processing channels, the magnocellular and the parvocellular ones. Both have different spatial, temporal and chromatic features. This paper focuses on the different spatial resolution of these two channels. We propose a neuromorphic model, so that they match the retina's physiology. Considering the Deutsch and Deutsch model (1992), we propose two configurations (one for each visual channel) of the connection between the retina's different cell layers. The responses of the proposed model have similar behaviour to those of the visual cells: each channel has an optimum response corresponding to a given stimulus size which decreases for larger or smaller stimuli. This size is bigger for the magno path than for the parvo path and, in the end, both channels produce a magnifying of the borders of a stimulus

Space charge models and PATH

International Nuclear Information System (INIS)

Wald, H.B.

1990-01-01

The 'PATH' codes are used to design magnetic optics subsystems for neutral particle beam systems. They include a 2-1/2D and three 3-D space charge models, two of which have recently been added. This paper describes the 3-D models and reports on preliminary benchmark studies in which these models are checked for stability as the cloud size is varied and for consistency with each other. Differences between the models are investigated and the computer time requirements for running these models are established

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....

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

International Nuclear Information System (INIS)

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

2014-01-01

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

Extended charge banking model of dual path shocks for implantable cardioverter defibrillators.

Science.gov (United States)

Dosdall, Derek J; Sweeney, James D

2008-08-01

Single path defibrillation shock methods have been improved through the use of the Charge Banking Model of defibrillation, which predicts the response of the heart to shocks as a simple resistor-capacitor (RC) circuit. While dual path defibrillation configurations have significantly reduced defibrillation thresholds, improvements to dual path defibrillation techniques have been limited to experimental observations without a practical model to aid in improving dual path defibrillation techniques. The Charge Banking Model has been extended into a new Extended Charge Banking Model of defibrillation that represents small sections of the heart as separate RC circuits, uses a weighting factor based on published defibrillation shock field gradient measures, and implements a critical mass criteria to predict the relative efficacy of single and dual path defibrillation shocks. The new model reproduced the results from several published experimental protocols that demonstrated the relative efficacy of dual path defibrillation shocks. The model predicts that time between phases or pulses of dual path defibrillation shock configurations should be minimized to maximize shock efficacy. Through this approach the Extended Charge Banking Model predictions may be used to improve dual path and multi-pulse defibrillation techniques, which have been shown experimentally to lower defibrillation thresholds substantially. The new model may be a useful tool to help in further improving dual path and multiple pulse defibrillation techniques by predicting optimal pulse durations and shock timing parameters.

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

Progress in microscopic direct reaction modeling of nucleon induced reactions

Energy Technology Data Exchange (ETDEWEB)

Dupuis, M.; Bauge, E.; Hilaire, S.; Lechaftois, F.; Peru, S.; Pillet, N.; Robin, C. [CEA, DAM, DIF, Arpajon (France)

2015-12-15

A microscopic nuclear reaction model is applied to neutron elastic and direct inelastic scatterings, and pre-equilibrium reaction. The JLM folding model is used with nuclear structure information calculated within the quasi-particle random phase approximation implemented with the Gogny D1S interaction. The folding model for direct inelastic scattering is extended to include rearrangement corrections stemming from both isoscalar and isovector density variations occurring during a transition. The quality of the predicted (n,n), (n,n{sup '}), (n,xn) and (n,n{sup '}γ) cross sections, as well as the generality of the present microscopic approach, shows that it is a powerful tool that can help improving nuclear reactions data quality. Short- and long-term perspectives are drawn to extend the present approach to more systems, to include missing reactions mechanisms, and to consistently treat both structure and reaction problems. (orig.)

Modeling and analysis of laser active interference optical path

Science.gov (United States)

Shan, Cong-miao; Sun, Hua-yan; Zhao, Yan-zhong; Chen, Jian-biao; Ren, Jian-ying

2017-10-01

By using the geometrical optics and physical optics method, the models of wedge plate interference optical path, Michelson interferometer and Mach Zehnder interferometer thus three different active interference pattern are built. The optical path difference (OPD) launched by different interference patterns, fringe spacing and contrast expression have been derived. The results show that far field interference peak intensity of the wedge plate interference is small, so the detection distance is limited, Michelson interferometer with low contrast affects the performance of detection system, Mach Zehnder interferometer has greater advantages in peak intensity, the variable range of interference fringe spacing and contrast ratio. The results of this study are useful for the theoretical research and practical application of laser active interference detection.

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.

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)

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.

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)

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

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.

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.

Modeling of tool path for the CNC sheet cutting machines

Science.gov (United States)

Petunin, Aleksandr A.

2015-11-01

In the paper the problem of tool path optimization for CNC (Computer Numerical Control) cutting machines is considered. The classification of the cutting techniques is offered. We also propose a new classification of toll path problems. The tasks of cost minimization and time minimization for standard cutting technique (Continuous Cutting Problem, CCP) and for one of non-standard cutting techniques (Segment Continuous Cutting Problem, SCCP) are formalized. We show that the optimization tasks can be interpreted as discrete optimization problem (generalized travel salesman problem with additional constraints, GTSP). Formalization of some constraints for these tasks is described. For the solution GTSP we offer to use mathematical model of Prof. Chentsov based on concept of a megalopolis and dynamic programming.

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.

MATHEMATICAL MODELLING OF AIRCRAFT PILOTING PROSSESS UNDER SPECIFIED FLIGHT PATH

Directory of Open Access Journals (Sweden)

И. Кузнецов

2012-04-01

Full Text Available The author suggests mathematical model of pilot’s activity as follow up system and mathematical methods of pilot’s activity description. The main idea of the model is flight path forming and aircraft stabilization on it during instrument flight. Input of given follow up system is offered to be aircraft deflection from given path observed by pilot by means of sight and output is offered to be pilot’s regulating actions for aircraft stabilization on flight path.

[Validation of a path model on adolescents' suicidal ideation and violent behavior].

Science.gov (United States)

Park, Hyun Sook

2007-10-01

This study examined the fitness of a path model on the relationship among stress, self-esteem, aggression, depression, suicidal ideation, and violent behavior for adolescents. The subjects consisted of 1,177 adolescents. Data was collected through self-report questionnaires. The data was analyzed by the SPSS and AMOS programs. Stress, self-esteem, aggression, and depression showed a direct effect on suicidal ideation for adolescents, while stress, self-esteem, and aggression showed an indirect effect on suicidal ideation for adolescents. Stress, self-esteem, aggression, and suicidal ideation showed a direct effect on violent behavior for adolescents, while stress, self-esteem, aggression, and depression showed an indirect effect on violent behavior for adolescents. The modified path model of adolescent's suicidal ideation and violent behavior was proven correct. These results suggest that adolescent's suicidal ideation and violent behavior can be decreased by reducing stress, aggression, and depression and increasing self-esteem. Based on the outcomes of this study, it is necessary to design an intervention program that emphasizes reducing stress, aggression, and depression and increasing self-esteem in order to decrease adolescents' suicide ideation and violence.

Validation of Tilt Gain under Realistic Path Loss Model and Network Scenario

DEFF Research Database (Denmark)

Nguyen, Huan Cong; Rodriguez, Ignacio; Sørensen, Troels Bundgaard

2013-01-01

Despite being a simple and commonly-applied radio optimization technique, the impact on practical network performance from base station antenna downtilt is not well understood. Most published studies based on empirical path loss models report tilt angles and performance gains that are far higher...... than practical experience suggests. We motivate in this paper, based on a practical LTE scenario, that the discrepancy partly lies in the path loss model, and shows that a more detailed semi-deterministic model leads to both lower gains in terms of SINR, outage probability and downlink throughput...... settings, including the use of electrical and/or mechanical antenna downtilt, and therefore it is possible to find multiple optimum tilt profiles in a practical case. A broader implication of this study is that care must be taken when using the 3GPP model to evaluate advanced adaptive antenna techniques...

A new online secondary path modeling method for adaptive active structure vibration control

International Nuclear Information System (INIS)

Pu, Yuxue; Zhang, Fang; Jiang, Jinhui

2014-01-01

This paper proposes a new variable step size FXLMS algorithm with an auxiliary noise power scheduling strategy for online secondary path modeling. The step size for the secondary path modeling filter and the gain of auxiliary noise are varied in accordance with the parameters available directly. The proposed method has a low computational complexity. Computer simulations show that an active vibration control system with the proposed method gives much better vibration attenuation and modeling accuracy at a faster convergence rate than existing methods. National Instruments’ CompactRIO is used as an embedded processor to control simply supported beam vibration. Experimental results indicate that the vibration of the beam has been effectively attenuated. (papers)

Path generation algorithm for UML graphic modeling of aerospace test software

Science.gov (United States)

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

2018-03-01

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

Inverse Geochemical Reaction Path Modelling and the Impact of Climate Change on Hydrologic Structure in Snowmelt-Dominated Catchments in the Southwestern USA

Science.gov (United States)

Driscoll, J. M.; Meixner, T.; Molotch, N. P.; Sickman, J. O.; Williams, M. W.; McIntosh, J. C.; Brooks, P. D.

2011-12-01

Snowmelt from alpine catchments provides 70-80% of the American Southwest's water resources. Climate change threatens to alter the timing and duration of snowmelt in high elevation catchments, which may also impact the quantity and the quality of these water resources. Modelling of these systems provides a robust theoretical framework to process the information extracted from the sparse physical measurement available in these sites due to their remote locations. Mass-balance inverse geochemical models (via PHREEQC, developed by the USGS) were applied to two snowmelt-dominated catchments; Green Lake 4 (GL4) in the Rockies and Emerald Lake (EMD) in the Sierra Nevada. Both catchments primarily consist of granite and granodiorite with a similar bulk geochemistry. The inputs for the models were the initial (snowpack) and final (catchment output) hydrochemistry and a catchment-specific suite of mineral weathering reactions. Models were run for wet and dry snow years, for early and late time periods (defined hydrologically as 1/2 of the total volume for the year). Multiple model solutions were reduced to a representative suite of reactions by choosing the model solution with the fewest phases and least overall phase change. The dominant weathering reactions (those which contributed the most solutes) were plagioclase for GL4 and albite for EMD. Results for GL4 show overall more plagioclase weathering during the dry year (214.2g) than wet year (89.9g). Both wet and dry years show more weathering in the early time periods (63% and 56%, respectively). These results show that the snowpack and outlet are chemically more similar during wet years than dry years. A possible hypothesis to explain this difference is a change in contribution from subsurface storage; during the wet year the saturated catchment reduces contact with surface materials that would result in mineral weathering reactions by some combination of reduced infiltration and decreased subsurface transit time. By

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.

A Path Model of School Violence Perpetration: Introducing Online Game Addiction as a New Risk Factor.

Science.gov (United States)

Kim, Jae Yop; Lee, Jeen Suk; Oh, Sehun

2015-08-10

Drawing on the cognitive information-processing model of aggression and the general aggression model, we explored why adolescents become addicted to online games and how their immersion in online games affects school violence perpetration (SVP). For this purpose, we conducted statistical analyses on 1,775 elementary and middle school students who resided in northern districts of Seoul, South Korea. The results validated the proposed structural equation model and confirmed the statistical significance of the structural paths from the variables; that is, the paths from child abuse and self-esteem to SVP were significant. The levels of self-esteem and child abuse victimization affected SVP, and this effect was mediated by online game addiction (OGA). Furthermore, a multigroup path analysis showed significant gender differences in the path coefficients of the proposed model, indicating that gender exerted differential effects on adolescents' OGA and SVP. Based on these results, prevention and intervention methods to curb violence in schools have been proposed. © The Author(s) 2015.

Uncertainty and Sensitivity Analysis for an Ibuprofen Synthesis Model Based on Hoechst Path

DEFF Research Database (Denmark)

da Conceicao Do Carmo Montes, Frederico; Gernaey, Krist V.; Sin, Gürkan

2017-01-01

into consideration the effects of temperature, acidity, and the choice of the catalyst. Parameter estimation and uncertainty analysis were conducted on the kinetic model parameters using experimental data available in the literature. Finally, one factor at a time sensitivity analysis in the form of deviations......The pharmaceutical industry faces several challenges and barriers when implementing new or improving current pharmaceutical processes, such as competition from generic drug manufacturers and stricter regulations from the U.S. Food and Drug Administration and the European Medicine agency. The demand...... for efficient and reliable models to simulate and design/improve pharmaceutical processes is therefore increasing. For the case of ibuprofen, a well-known anti-inflammatory drug, the existing models do not include its complete synthesis path, usually referring only to one out of aset of different reactions...

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

Using a reflection model for modeling the dynamic feedback path of digital hearing aids

DEFF Research Database (Denmark)

Ma, Guilin; Gran, Fredrik; Jacobsen, Finn

2010-01-01

Feedback whistling is one of the severe problems with hearing aids, especially in dynamic situations when the users hug, pick up a telephone, etc. This paper investigates the properties of the dynamic feedback paths of digital hearing aids and proposes a model based on a reflection assumption...... gain. The method is also extended to dual-microphone hearing aids to assess the possibility of relating the two dynamic feedback paths through the reflection model. However, it is found that in a complicated acoustic environment, the relation between the two feedback paths can be very intricate...

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

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.

Suffering by comparison: Twitter users' reactions to the Victoria's Secret Fashion Show.

Science.gov (United States)

Chrisler, Joan C; Fung, Kaitlin T; Lopez, Alexandra M; Gorman, Jennifer A

2013-09-01

Social comparison theory suggests that evaluating the self in comparison with others (e.g., peers, celebrities, models) can influence body image. Experimental studies that have tested effects of viewing idealized images in the media often show that women feel worse about themselves after seeing images that illustrate the beauty ideal. Twitter presents a naturally occurring opportunity to study viewers' reactions. An analysis was conducted of 977 tweets sent immediately before and during the 2011 Victoria's Secret Fashion Show that reference the show. Although the majority were idiosyncratic remarks, many tweets contain evidence of upward social comparisons to the fashion models. There were tweets about body image, eating disorders, weight, desires for food or alcohol, and thoughts about self-harm. The results support social comparison theory, and suggest that vulnerable viewers could experience negative affect, or even engage in harmful behaviors, during or after viewing the show or others like it. Copyright © 2013 Elsevier Ltd. All rights reserved.

Arctic curves in path models from the tangent method

Science.gov (United States)

Di Francesco, Philippe; Lapa, Matthew F.

2018-04-01

Recently, Colomo and Sportiello introduced a powerful method, known as the tangent method, for computing the arctic curve in statistical models which have a (non- or weakly-) intersecting lattice path formulation. We apply the tangent method to compute arctic curves in various models: the domino tiling of the Aztec diamond for which we recover the celebrated arctic circle; a model of Dyck paths equivalent to the rhombus tiling of a half-hexagon for which we find an arctic half-ellipse; another rhombus tiling model with an arctic parabola; the vertically symmetric alternating sign matrices, where we find the same arctic curve as for unconstrained alternating sign matrices. The latter case involves lattice paths that are non-intersecting but that are allowed to have osculating contact points, for which the tangent method was argued to still apply. For each problem we estimate the large size asymptotics of a certain one-point function using LU decomposition of the corresponding Gessel–Viennot matrices, and a reformulation of the result amenable to asymptotic analysis.

Limonene hydroperoxide analogues show specific patch test reactions.

Science.gov (United States)

Christensson, Johanna Bråred; Hellsén, Staffan; Börje, Anna; Karlberg, Ann-Therese

2014-05-01

The fragrance terpene R-limonene is a very weak sensitizer, but forms allergenic oxidation products upon contact with air. The primary oxidation products of oxidized limonene, the hydroperoxides, have an important impact on the sensitizing potency of the oxidation mixture. One analogue, limonene-1-hydroperoxide, was experimentally shown to be a significantly more potent sensitizer than limonene-2-hydroperoxide in the local lymph node assay with non-pooled lymph nodes. To investigate the pattern of reactivity among consecutive dermatitis patients to two structurally closely related limonene hydroperoxides, limonene-1-hydroperoxide and limonene-2-hydroperoxide. Limonene-1-hydroperoxide, limonene-2-hydroperoxide, at 0.5% in petrolatum, and oxidized limonene 3.0% pet. were tested in 763 consecutive dermatitis patients. Of the tested materials, limonene-1-hydroperoxide gave most reactions, with 2.4% of the patients showing positive patch test reactions. Limonene-2-hydroperoxide and oxidized R-limonene gave 1.7% and 1.2% positive patch test reactions, respectively. Concomitant positive patch test reactions to other fragrance markers in the baseline series were frequently noted. The results are in accordance with the experimental studies, as limonene-1-hydroperoxide gave more positive patch test reactions in the tested patients than limonene-2-hydroperoxide. Furthermore, the results support the specificity of the allergenic activity of the limonene hydroperoxide analogues and the importance of oxidized limonene as a cause of contact allergy. © 2014 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Lattice Paths and the Constant Term

International Nuclear Information System (INIS)

Brak, R; Essam, J; Osborn, J; Owczarek, A L; Rechnitzer, A

2006-01-01

We firstly review the constant term method (CTM), illustrating its combinatorial connections and show how it can be used to solve a certain class of lattice path problems. We show the connection between the CTM, the transfer matrix method (eigenvectors and eigenvalues), partial difference equations, the Bethe Ansatz and orthogonal polynomials. Secondly, we solve a lattice path problem first posed in 1971. The model stated in 1971 was only solved for a special case - we solve the full model

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...

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

Testing and Micromechanical Modelling of Rockfill Materials Considering the Effect of Stress Path

Directory of Open Access Journals (Sweden)

Wang Feng

2016-01-01

Full Text Available We have extended the micromechanics-based analytical (M-A model to make it capable of simulating Nuozhadu rockfill material (NRFM under different stress paths. Two types of drained triaxial tests on NRFM were conducted, namely, the stress paths of constant stress ratio (CSR and the complex stress paths with transitional features. The model was improved by considering the interparticle parameter variation with the unloading-reloading cycles and the effect of the stress transition path. The evolution of local dilatancy at interparticle planes due to an externally applied load is also discussed. Compared with Duncan-Chang’s E-u and E-B models, the improved model could not only better describe the deformation properties of NRFM under the stress path loading, but also present the volumetric strain changing from dilatancy to contractancy with increasing transitional confining pressures. All simulations have demonstrated that the proposed M-A model is capable of modelling the mechanical behaviour of NRFM in the dam.

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.

LitPathExplorer: a confidence-based visual text analytics tool for exploring literature-enriched pathway models.

Science.gov (United States)

Soto, Axel J; Zerva, Chrysoula; Batista-Navarro, Riza; Ananiadou, Sophia

2018-04-15

Pathway models are valuable resources that help us understand the various mechanisms underpinning complex biological processes. Their curation is typically carried out through manual inspection of published scientific literature to find information relevant to a model, which is a laborious and knowledge-intensive task. Furthermore, models curated manually cannot be easily updated and maintained with new evidence extracted from the literature without automated support. We have developed LitPathExplorer, a visual text analytics tool that integrates advanced text mining, semi-supervised learning and interactive visualization, to facilitate the exploration and analysis of pathway models using statements (i.e. events) extracted automatically from the literature and organized according to levels of confidence. LitPathExplorer supports pathway modellers and curators alike by: (i) extracting events from the literature that corroborate existing models with evidence; (ii) discovering new events which can update models; and (iii) providing a confidence value for each event that is automatically computed based on linguistic features and article metadata. Our evaluation of event extraction showed a precision of 89% and a recall of 71%. Evaluation of our confidence measure, when used for ranking sampled events, showed an average precision ranging between 61 and 73%, which can be improved to 95% when the user is involved in the semi-supervised learning process. Qualitative evaluation using pair analytics based on the feedback of three domain experts confirmed the utility of our tool within the context of pathway model exploration. LitPathExplorer is available at http://nactem.ac.uk/LitPathExplorer_BI/. sophia.ananiadou@manchester.ac.uk. Supplementary data are available at Bioinformatics online.

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

Study of Model Predictive Control for Path-Following Autonomous Ground Vehicle Control under Crosswind Effect

Directory of Open Access Journals (Sweden)

Fitri Yakub

2016-01-01

Full Text Available We present a comparative study of model predictive control approaches of two-wheel steering, four-wheel steering, and a combination of two-wheel steering with direct yaw moment control manoeuvres for path-following control in autonomous car vehicle dynamics systems. Single-track mode, based on a linearized vehicle and tire model, is used. Based on a given trajectory, we drove the vehicle at low and high forward speeds and on low and high road friction surfaces for a double-lane change scenario in order to follow the desired trajectory as close as possible while rejecting the effects of wind gusts. We compared the controller based on both simple and complex bicycle models without and with the roll vehicle dynamics for different types of model predictive control manoeuvres. The simulation result showed that the model predictive control gave a better performance in terms of robustness for both forward speeds and road surface variation in autonomous path-following control. It also demonstrated that model predictive control is useful to maintain vehicle stability along the desired path and has an ability to eliminate the crosswind effect.

Geochemical modeling: a review

International Nuclear Information System (INIS)

Jenne, E.A.

1981-06-01

Two general families of geochemical models presently exist. The ion speciation-solubility group of geochemical models contain submodels to first calculate a distribution of aqueous species and to secondly test the hypothesis that the water is near equilibrium with particular solid phases. These models may or may not calculate the adsorption of dissolved constituents and simulate the dissolution and precipitation (mass transfer) of solid phases. Another family of geochemical models, the reaction path models, simulates the stepwise precipitation of solid phases as a result of reacting specified amounts of water and rock. Reaction path models first perform an aqueous speciation of the dissolved constituents of the water, test solubility hypotheses, then perform the reaction path modeling. Certain improvements in the present versions of these models would enhance their value and usefulness to applications in nuclear-waste isolation, etc. Mass-transfer calculations of limited extent are certainly within the capabilities of state-of-the-art models. However, the reaction path models require an expansion of their thermodynamic data bases and systematic validation before they are generally accepted

Geochemical modeling: a review

Energy Technology Data Exchange (ETDEWEB)

Jenne, E.A.

1981-06-01

Two general families of geochemical models presently exist. The ion speciation-solubility group of geochemical models contain submodels to first calculate a distribution of aqueous species and to secondly test the hypothesis that the water is near equilibrium with particular solid phases. These models may or may not calculate the adsorption of dissolved constituents and simulate the dissolution and precipitation (mass transfer) of solid phases. Another family of geochemical models, the reaction path models, simulates the stepwise precipitation of solid phases as a result of reacting specified amounts of water and rock. Reaction path models first perform an aqueous speciation of the dissolved constituents of the water, test solubility hypotheses, then perform the reaction path modeling. Certain improvements in the present versions of these models would enhance their value and usefulness to applications in nuclear-waste isolation, etc. Mass-transfer calculations of limited extent are certainly within the capabilities of state-of-the-art models. However, the reaction path models require an expansion of their thermodynamic data bases and systematic validation before they are generally accepted.

The effect of PLS regression in PLS path model estimation when multicollinearity is present

DEFF Research Database (Denmark)

Nielsen, Rikke; Kristensen, Kai; Eskildsen, Jacob

PLS path modelling has previously been found to be robust to multicollinearity both between latent variables and between manifest variables of a common latent variable (see e.g. Cassel et al. (1999), Kristensen, Eskildsen (2005), Westlund et al. (2008)). However, most of the studies investigate...... models with relatively few variables and very simple dependence structures compared to the models that are often estimated in practical settings. A recent study by Nielsen et al. (2009) found that when model structure is more complex, PLS path modelling is not as robust to multicollinearity between...... latent variables as previously assumed. A difference in the standard error of path coefficients of as much as 83% was found between moderate and severe levels of multicollinearity. Large differences were found not only for large path coefficients, but also for small path coefficients and in some cases...

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

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.

Accurate path integration in continuous attractor network models of grid cells.

Science.gov (United States)

Burak, Yoram; Fiete, Ila R

2009-02-01

Grid cells in the rat entorhinal cortex display strikingly regular firing responses to the animal's position in 2-D space and have been hypothesized to form the neural substrate for dead-reckoning. However, errors accumulate rapidly when velocity inputs are integrated in existing models of grid cell activity. To produce grid-cell-like responses, these models would require frequent resets triggered by external sensory cues. Such inadequacies, shared by various models, cast doubt on the dead-reckoning potential of the grid cell system. Here we focus on the question of accurate path integration, specifically in continuous attractor models of grid cell activity. We show, in contrast to previous models, that continuous attractor models can generate regular triangular grid responses, based on inputs that encode only the rat's velocity and heading direction. We consider the role of the network boundary in the integration performance of the network and show that both periodic and aperiodic networks are capable of accurate path integration, despite important differences in their attractor manifolds. We quantify the rate at which errors in the velocity integration accumulate as a function of network size and intrinsic noise within the network. With a plausible range of parameters and the inclusion of spike variability, our model networks can accurately integrate velocity inputs over a maximum of approximately 10-100 meters and approximately 1-10 minutes. These findings form a proof-of-concept that continuous attractor dynamics may underlie velocity integration in the dorsolateral medial entorhinal cortex. The simulations also generate pertinent upper bounds on the accuracy of integration that may be achieved by continuous attractor dynamics in the grid cell network. We suggest experiments to test the continuous attractor model and differentiate it from models in which single cells establish their responses independently of each other.

Neck Muscle Moment Arms Obtained In-Vivo from MRI: Effect of Curved and Straight Modeled Paths.

Science.gov (United States)

Suderman, Bethany L; Vasavada, Anita N

2017-08-01

Musculoskeletal models of the cervical spine commonly represent neck muscles with straight paths. However, straight lines do not best represent the natural curvature of muscle paths in the neck, because the paths are constrained by bone and soft tissue. The purpose of this study was to estimate moment arms of curved and straight neck muscle paths using different moment arm calculation methods: tendon excursion, geometric, and effective torque. Curved and straight muscle paths were defined for two subject-specific cervical spine models derived from in vivo magnetic resonance images (MRI). Modeling neck muscle paths with curvature provides significantly different moment arm estimates than straight paths for 10 of 15 neck muscles (p straight lines to model muscle paths can lead to overestimating neck extension moment. However, moment arm methods for curved paths should be investigated further, as different methods of calculating moment arm can provide different estimates.

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...

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.

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.

An improved empirical model for diversity gain on Earth-space propagation paths

Science.gov (United States)

Hodge, D. B.

1981-01-01

An empirical model was generated to estimate diversity gain on Earth-space propagation paths as a function of Earth terminal separation distance, link frequency, elevation angle, and angle between the baseline and the path azimuth. The resulting model reproduces the entire experimental data set with an RMS error of 0.73 dB.

Reaction time for trimolecular reactions in compartment-based reaction-diffusion models

Science.gov (United States)

Li, Fei; Chen, Minghan; Erban, Radek; Cao, Yang

2018-05-01

Trimolecular reaction models are investigated in the compartment-based (lattice-based) framework for stochastic reaction-diffusion modeling. The formulae for the first collision time and the mean reaction time are derived for the case where three molecules are present in the solution under periodic boundary conditions. For the case of reflecting boundary conditions, similar formulae are obtained using a computer-assisted approach. The accuracy of these formulae is further verified through comparison with numerical results. The presented derivation is based on the first passage time analysis of Montroll [J. Math. Phys. 10, 753 (1969)]. Montroll's results for two-dimensional lattice-based random walks are adapted and applied to compartment-based models of trimolecular reactions, which are studied in one-dimensional or pseudo one-dimensional domains.

Partial least squares path modeling basic concepts, methodological issues and applications

CERN Document Server

Noonan, Richard

2017-01-01

This edited book presents the recent developments in partial least squares-path modeling (PLS-PM) and provides a comprehensive overview of the current state of the most advanced research related to PLS-PM. The first section of this book emphasizes the basic concepts and extensions of the PLS-PM method. The second section discusses the methodological issues that are the focus of the recent development of the PLS-PM method. The third part discusses the real world application of the PLS-PM method in various disciplines. The contributions from expert authors in the field of PLS focus on topics such as the factor-based PLS-PM, the perfect match between a model and a mode, quantile composite-based path modeling (QC-PM), ordinal consistent partial least squares (OrdPLSc), non-symmetrical composite-based path modeling (NSCPM), modern view for mediation analysis in PLS-PM, a multi-method approach for identifying and treating unobserved heterogeneity, multigroup analysis (PLS-MGA), the assessment of the common method b...

Model for the Path Loss of In-room Reverberant Channels

DEFF Research Database (Denmark)

Steinböck, Gerhard; Pedersen, Troels; Fleury, Bernard Henri

2011-01-01

A general path loss model for in-room radio channels is proposed. The model is based on experimental observations of the behavior of the delay power spectrum in closed rooms. In a given closed room, the early part of the spectrum observed at different positions typically consists of a dominant...... allows for the prediction of path loss, mean delay, and RMS delay spread versus distance. We use measurements to validate the proposed model and we observe good agreement of the model prediction for mean delay and RMS delay spread....... component (peak) that vanishes as the transmitter-receiver distance increases, while the late part decays versus distance according to the same exponential law regardless of this distance. These observations motivate the proposed model of the delay power spectrum with an early dominant component...

Modeled Impact of Cirrus Cloud Increases Along Aircraft Flight Paths

Science.gov (United States)

Rind, David; Lonergan, P.; Shah, K.

1999-01-01

The potential impact of contrails and alterations in the lifetime of background cirrus due to subsonic airplane water and aerosol emissions has been investigated in a set of experiments using the GISS GCM connected to a q-flux ocean. Cirrus clouds at a height of 12-15km, with an optical thickness of 0.33, were input to the model "x" percentage of clear-sky occasions along subsonic aircraft flight paths, where x is varied from .05% to 6%. Two types of experiments were performed: one with the percentage cirrus cloud increase independent of flight density, as long as a certain minimum density was exceeded; the other with the percentage related to the density of fuel expenditure. The overall climate impact was similar with the two approaches, due to the feedbacks of the climate system. Fifty years were run for eight such experiments, with the following conclusions based on the stable results from years 30-50 for each. The experiments show that adding cirrus to the upper troposphere results in a stabilization of the atmosphere, which leads to some decrease in cloud cover at levels below the insertion altitude. Considering then the total effect on upper level cloud cover (above 5 km altitude), the equilibrium global mean temperature response shows that altering high level clouds by 1% changes the global mean temperature by 0.43C. The response is highly linear (linear correlation coefficient of 0.996) for high cloud cover changes between 0. 1% and 5%. The effect is amplified in the Northern Hemisphere, more so with greater cloud cover change. The temperature effect maximizes around 10 km (at greater than 40C warming with a 4.8% increase in upper level clouds), again more so with greater warming. The high cloud cover change shows the flight path influence most clearly with the smallest warming magnitudes; with greater warming, the model feedbacks introduce a strong tropical response. Similarly, the surface temperature response is dominated by the feedbacks, and shows

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

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.

Hydrothermal mobilization of pegmatite-hosted REE and Zr at Strange Lake, Canada: A reaction path model

Science.gov (United States)

Gysi, Alexander P.; Williams-Jones, Anthony E.

2013-12-01

Petrological and geochemical observations of pegmatites in the Strange Lake pluton, Canada, have been combined with numerical simulations to improve our understanding of fluid-rock interaction in peralkaline granitic systems. In particular, they have made it possible to evaluate reaction paths responsible for hydrothermal mobilization and mineralization of rare earth elements (REE) and Zr. The focus of the study was the B-Zone in the northwest of the pluton, which contains a pegmatite swarm and is the target of exploration for an economically exploitable REE deposit. Many of the pegmatites are mineralogically zoned into a border consisting of variably altered primary K-feldspar, arfvedsonite, quartz, and zirconosilicates, and a core rich in quartz, fluorite and exotic REE minerals. Textural relationships indicate that the primary silicate minerals in the pegmatites were leached and/or replaced during acidic alteration by K-, Fe- and Al-phyllosilicates, aegirine, hematite, fluorite and/or quartz, and that primary zirconosilicates (e.g., elpidite) were replaced by gittinsite and/or zircon. Reaction textures recording coupled dissolution of silicate minerals and crystallization of secondary REE-silicates indicate hydrothermal mobilization of the REE. The mobility of the light (L)REE was limited by the stability of REE-F-(CO2)-minerals (basnäsite-(Ce) and fluocerite-(Ce)), whereas zirconosilicates and secondary gadolinite-group minerals controlled the mobility of Zr and the heavy (H)REE. Hydrothermal fluorite and fluorite-fluocerite-(Ce) solid solutions are interpreted to indicate the former presence of F-bearing saline fluids in the pegmatites. Numerical simulations show that the mobilization of REE and Zr in saline HCl-HF-bearing fluids is controlled by pH, ligand activity and temperature. Mobilization of Zr is significant in both saline HF- and HCl-HF-bearing fluids at low temperature (250 °C). In contrast, the REE are mobilized by saline HCl-bearing fluids

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

Directory of Open Access Journals (Sweden)

Oliver W Layton

2014-02-01

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

A Unified Model of Heading and Path Perception in Primate MSTd

Science.gov (United States)

Layton, Oliver W.; Browning, N. Andrew

2014-01-01

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

Modeling and Simulation of Claus Unit Reaction Furnace

Directory of Open Access Journals (Sweden)

Maryam Pahlavan

2016-01-01

Full Text Available Reaction furnace is the most important part of the Claus sulfur recovery unit and its performance has a significant impact on the process efficiency. Too many reactions happen in the furnace and their kinetics and mechanisms are not completely understood; therefore, modeling reaction furnace is difficult and several works have been carried out on in this regard so far. Equilibrium models are commonly used to simulate the furnace, but the related literature states that the outlet of furnace is not in equilibrium and the furnace reactions are controlled by kinetic laws; therefore, in this study, the reaction furnace is simulated by a kinetic model. The predicted outlet temperature and concentrations by this model are compared with experimental data published in the literature and the data obtained by PROMAX V2.0 simulator. The results show that the accuracy of the proposed kinetic model and PROMAX simulator is almost similar, but the kinetic model used in this paper has two importance abilities. Firstly, it is a distributed model and can be used to obtain the temperature and concentration profiles along the furnace. Secondly, it is a dynamic model and can be used for analyzing the transient behavior and designing the control system.

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.

Modeling the Liquid Water Transport in the Gas Diffusion Layer for Polymer Electrolyte Membrane Fuel Cells Using a Water Path Network

Directory of Open Access Journals (Sweden)

Dietmar Gerteisen

2013-09-01

Full Text Available In order to model the liquid water transport in the porous materials used in polymer electrolyte membrane (PEM fuel cells, the pore network models are often applied. The presented model is a novel approach to further develop these models towards a percolation model that is based on the fiber structure rather than the pore structure. The developed algorithm determines the stable liquid water paths in the gas diffusion layer (GDL structure and the transitions from the paths to the subsequent paths. The obtained water path network represents the basis for the calculation of the percolation process with low calculation efforts. A good agreement with experimental capillary pressure-saturation curves and synchrotron liquid water visualization data from other literature sources is found. The oxygen diffusivity for the GDL with liquid water saturation at breakthrough reveals that the porosity is not a crucial factor for the limiting current density. An algorithm for condensation is included into the model, which shows that condensing water is redirecting the water path in the GDL, leading to an improved oxygen diffusion by a decreased breakthrough pressure and changed saturation distribution at breakthrough.

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.

An optimization model for metabolic pathways.

Science.gov (United States)

Planes, F J; Beasley, J E

2009-10-15

Different mathematical methods have emerged in the post-genomic era to determine metabolic pathways. These methods can be divided into stoichiometric methods and path finding methods. In this paper we detail a novel optimization model, based upon integer linear programming, to determine metabolic pathways. Our model links reaction stoichiometry with path finding in a single approach. We test the ability of our model to determine 40 annotated Escherichia coli metabolic pathways. We show that our model is able to determine 36 of these 40 pathways in a computationally effective manner.

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.

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....

Prediction-oriented modeling in business research by means of PLS path modeling : Introduction to a JBR special section

NARCIS (Netherlands)

Cepeda Carrion, Gabriel; Henseler, Jörg; Ringle, Christian M.; Roldan, Jose Luis

2016-01-01

Under the main theme “prediction-oriented modeling in business research by means of partial least squares path modeling” (PLS), the special issue presents 17 papers. Most contributions include content from presentations at the 2nd International Symposium on Partial Least Squares Path Modeling: The

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.

Investigation and Modelling of Diesel Hydrotreating Reactions

DEFF Research Database (Denmark)

Boesen, Rasmus Risum

on a commercial CoMo catalyst, and a simple kinetic model is presented. Hydrogenation of fused aromatic rings are known to be fast, and it is possible, that the reaction rates are limited by either internal or external mass transfer. An experiment conducted at industrial temperatures and pressure, using...... naphthalene as a model compound, have shown, that intra-particle diffusion resistance are likely to limit the reaction rate. In order to produce ULSD it is necessary to remove sulfur from some of the most refrac- tive sulfur compounds, such as sterically hindered dibenzothiophenes. Basic nitrogen com- pounds...... are known to inhibit certain hydrotreating reactions. Experimental results are pre- sented, showing the effect of 3 different nitrogen compounds, acridine, 1,4-dimethylcarabazole and 3-methylindole, on the hydrodesulfurization of a real feed and of a model compound, 4,6-dimethyldibenzothiophene. It is shown...

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.

Shore-based Path Planning for Marine Vehicles Using a Model of Ocean Currents

Data.gov (United States)

National Aeronautics and Space Administration — Develop path planning methods that incorporate an approximate model of ocean currents in path planning for a range of autonomous marine vehicles such as surface...

PATH1 self-teaching curriculum: example problems for Pathways-to-Man Model

International Nuclear Information System (INIS)

Helton, J.C.; Finley, N.C.

1982-10-01

The Pathways-to-Man Model was developed at Sandia National Laboratories to represent the environmental movement and human uptake of radionuclides. This model is implemented by the computer program PATH1. The purpose of this document is to present a sequence of examples of facilitate use of the model and the computer program which implements it. Each example consists of a brief description of the problem under consideration, a discussion of the data cards required to input the problem to PATH1, and the resultant program output. These examples are intended for use in conjunction with the technical report which describes the model and the computer progam which implements it (NUREG/CR-1636, Vol 1; SAND78-1711). In addition, a sequence of appendices provides the following: a description of a surface hydrologic system used in constructing several of the examples, a discussion of mixed-cell models, and a discussion of selected mathematical topics related to the Pathways Model. A copy of the program PATH1 is included with the report

Path Tracking Control of Automatic Parking Cloud Model considering the Influence of Time Delay

Directory of Open Access Journals (Sweden)

Yiding Hua

2017-01-01

Full Text Available This paper establishes the kinematic model of the automatic parking system and analyzes the kinematic constraints of the vehicle. Furthermore, it solves the problem where the traditional automatic parking system model fails to take into account the time delay. Firstly, based on simulating calculation, the influence of time delay on the dynamic trajectory of a vehicle in the automatic parking system is analyzed under the transverse distance Dlateral between different target spaces. Secondly, on the basis of cloud model, this paper utilizes the tracking control of an intelligent path closer to human intelligent behavior to further study the Cloud Generator-based parking path tracking control method and construct a vehicle path tracking control model. Moreover, tracking and steering control effects of the model are verified through simulation analysis. Finally, the effectiveness and timeliness of automatic parking controller in the aspect of path tracking are tested through a real vehicle experiment.

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)

A split-path schema-based RFID data storage model in supply chain management.

Science.gov (United States)

Fan, Hua; Wu, Quanyuan; Lin, Yisong; Zhang, Jianfeng

2013-05-03

In modern supply chain management systems, Radio Frequency IDentification (RFID) technology has become an indispensable sensor technology and massive RFID data sets are expected to become commonplace. More and more space and time are needed to store and process such huge amounts of RFID data, and there is an increasing realization that the existing approaches cannot satisfy the requirements of RFID data management. In this paper, we present a split-path schema-based RFID data storage model. With a data separation mechanism, the massive RFID data produced in supply chain management systems can be stored and processed more efficiently. Then a tree structure-based path splitting approach is proposed to intelligently and automatically split the movement paths of products . Furthermore, based on the proposed new storage model, we design the relational schema to store the path information and time information of tags, and some typical query templates and SQL statements are defined. Finally, we conduct various experiments to measure the effect and performance of our model and demonstrate that it performs significantly better than the baseline approach in both the data expression and path-oriented RFID data query performance.

A Split-Path Schema-Based RFID Data Storage Model in Supply Chain Management

Directory of Open Access Journals (Sweden)

Jianfeng Zhang

2013-05-01

Full Text Available In modern supply chain management systems, Radio Frequency IDentification (RFID technology has become an indispensable sensor technology and massive RFID data sets are expected to become commonplace. More and more space and time are needed to store and process such huge amounts of RFID data, and there is an increasing realization that the existing approaches cannot satisfy the requirements of RFID data management. In this paper, we present a split-path schema-based RFID data storage model. With a data separation mechanism, the massive RFID data produced in supply chain management systems can be stored and processed more efficiently. Then a tree structure-based path splitting approach is proposed to intelligently and automatically split the movement paths of products . Furthermore, based on the proposed new storage model, we design the relational schema to store the path information and time information of tags, and some typical query templates and SQL statements are defined. Finally, we conduct various experiments to measure the effect and performance of our model and demonstrate that it performs significantly better than the baseline approach in both the data expression and path-oriented RFID data query performance.

Modelling Students' Visualisation of Chemical Reaction

Science.gov (United States)

Cheng, Maurice M. W.; Gilbert, John K.

2017-01-01

This paper proposes a model-based notion of "submicro representations of chemical reactions". Based on three structural models of matter (the simple particle model, the atomic model and the free electron model of metals), we suggest there are two major models of reaction in school chemistry curricula: (a) reactions that are simple…

Modeling chemical reactions for drug design.

Science.gov (United States)

Gasteiger, Johann

2007-01-01

Chemical reactions are involved at many stages of the drug design process. This starts with the analysis of biochemical pathways that are controlled by enzymes that might be downregulated in certain diseases. In the lead discovery and lead optimization process compounds have to be synthesized in order to test them for their biological activity. And finally, the metabolism of a drug has to be established. A better understanding of chemical reactions could strongly help in making the drug design process more efficient. We have developed methods for quantifying the concepts an organic chemist is using in rationalizing reaction mechanisms. These methods allow a comprehensive modeling of chemical reactivity and thus are applicable to a wide variety of chemical reactions, from gas phase reactions to biochemical pathways. They are empirical in nature and therefore allow the rapid processing of large sets of structures and reactions. We will show here how methods have been developed for the prediction of acidity values and of the regioselectivity in organic reactions, for designing the synthesis of organic molecules and of combinatorial libraries, and for furthering our understanding of enzyme-catalyzed reactions and of the metabolism of drugs.

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

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

Fission cross section calculations for 209Bi target nucleus based on fission reaction models in high energy regions

Directory of Open Access Journals (Sweden)

Kaplan Abdullah

2015-01-01

Full Text Available Implementation of projects of new generation nuclear power plants requires the solving of material science and technological issues in developing of reactor materials. Melts of heavy metals (Pb, Bi and Pb-Bi due to their nuclear and thermophysical properties, are the candidate coolants for fast reactors and accelerator-driven systems (ADS. In this study, α, γ, p, n and 3He induced fission cross section calculations for 209Bi target nucleus at high-energy regions for (α,f, (γ,f, (p,f, (n,f and (3He,f reactions have been investigated using different fission reaction models. Mamdouh Table, Sierk, Rotating Liquid Drop and Fission Path models of theoretical fission barriers of TALYS 1.6 code have been used for the fission cross section calculations. The calculated results have been compared with the experimental data taken from the EXFOR database. TALYS 1.6 Sierk model calculations exhibit generally good agreement with the experimental measurements for all reactions used in this study.

Optical modeling based on mean free path calculations for quantum dot phosphors applied to optoelectronic devices.

Science.gov (United States)

Shin, Min-Ho; Kim, Hyo-Jun; Kim, Young-Joo

2017-02-20

We proposed an optical simulation model for the quantum dot (QD) nanophosphor based on the mean free path concept to understand precisely the optical performance of optoelectronic devices. A measurement methodology was also developed to get the desired optical characteristics such as the mean free path and absorption spectra for QD nanophosphors which are to be incorporated into the simulation. The simulation results for QD-based white LED and OLED displays show good agreement with the experimental values from the fabricated devices in terms of spectral power distribution, chromaticity coordinate, CCT, and CRI. The proposed simulation model and measurement methodology can be applied easily to the design of lots of optoelectronics devices using QD nanophosphors to obtain high efficiency and the desired color characteristics.

NEW UPPER AND LOWER BOUNDS LINE OF SIGHT PATH LOSS MODELS FOR MOBILE PROPAGATION IN BUILDINGS

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Supachai Phaiboon

2017-11-01

Full Text Available This paper proposes a method to predict line-of-sight (LOS path loss in buildings. We performed measurements in two different type of buildings at a frequency of 1.8 GHz and propose new upper and lower bounds path loss models which depend on max and min values of sample path loss data. This makes our models limit path loss within the boundary lines. The models include time-variant effects such as people moving and cars in parking areas with their influence on wave propagation that is very high.  The results have shown that the proposed models will be useful for the system and cell design of indoor wireless communication systems.

Modified multiblock partial least squares path modeling algorithm with backpropagation neural networks approach

Science.gov (United States)

Yuniarto, Budi; Kurniawan, Robert

2017-03-01

PLS Path Modeling (PLS-PM) is different from covariance based SEM, where PLS-PM use an approach based on variance or component, therefore, PLS-PM is also known as a component based SEM. Multiblock Partial Least Squares (MBPLS) is a method in PLS regression which can be used in PLS Path Modeling which known as Multiblock PLS Path Modeling (MBPLS-PM). This method uses an iterative procedure in its algorithm. This research aims to modify MBPLS-PM with Back Propagation Neural Network approach. The result is MBPLS-PM algorithm can be modified using the Back Propagation Neural Network approach to replace the iterative process in backward and forward step to get the matrix t and the matrix u in the algorithm. By modifying the MBPLS-PM algorithm using Back Propagation Neural Network approach, the model parameters obtained are relatively not significantly different compared to model parameters obtained by original MBPLS-PM algorithm.

Global Qualitative Flow-Path Modeling for Local State Determination in Simulation and Analysis

Science.gov (United States)

Malin, Jane T. (Inventor); Fleming, Land D. (Inventor)

1998-01-01

For qualitative modeling and analysis, a general qualitative abstraction of power transmission variables (flow and effort) for elements of flow paths includes information on resistance, net flow, permissible directions of flow, and qualitative potential is discussed. Each type of component model has flow-related variables and an associated internal flow map, connected into an overall flow network of the system. For storage devices, the implicit power transfer to the environment is represented by "virtual" circuits that include an environmental junction. A heterogeneous aggregation method simplifies the path structure. A method determines global flow-path changes during dynamic simulation and analysis, and identifies corresponding local flow state changes that are effects of global configuration changes. Flow-path determination is triggered by any change in a flow-related device variable in a simulation or analysis. Components (path elements) that may be affected are identified, and flow-related attributes favoring flow in the two possible directions are collected for each of them. Next, flow-related attributes are determined for each affected path element, based on possibly conflicting indications of flow direction. Spurious qualitative ambiguities are minimized by using relative magnitudes and permissible directions of flow, and by favoring flow sources over effort sources when comparing flow tendencies. The results are output to local flow states of affected components.

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

International Nuclear Information System (INIS)

Levkovitch, Vladislav; Svendsen, Bob

2007-01-01

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

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

International Nuclear Information System (INIS)

Levkovitch, Vladislav; Svendsen, Bob

2007-01-01

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

Sequential Path Model for Grain Yield in Soybean

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Mohammad SEDGHI

2010-09-01

Full Text Available This study was performed to determine some physiological traits that affect soybean,s grain yield via sequential path analysis. In a factorial experiment, two cultivars (Harcor and Williams were sown under four levels of nitrogen and two levels of weed management at the research station of Tabriz University, Iran, during 2004 and 2005. Grain yield, some yield components and physiological traits were measured. Correlation coefficient analysis showed that grain yield had significant positive and negative association with measured traits. A sequential path analysis was done in order to evaluate associations among grain yield and related traits by ordering the various variables in first, second and third order paths on the basis of their maximum direct effects and minimal collinearity. Two first-order variables, namely number of pods per plant and pre-flowering net photosynthesis revealed highest direct effect on total grain yield and explained 49, 44 and 47 % of the variation in grain yield based on 2004, 2005, and combined datasets, respectively. Four traits i.e. post-flowering net photosynthesis, plant height, leaf area index and intercepted radiation at the bottom layer of canopy were found to fit as second-order variables. Pre- and post-flowering chlorophyll content, main root length and intercepted radiation at the middle layer of canopy were placed at the third-order path. From the results concluded that, number of pods per plant and pre-flowering net photosynthesis are the best selection criteria in soybean for grain yield.

Design of a Path-Tracking Steering Controller for Autonomous Vehicles

Directory of Open Access Journals (Sweden)

Chuanyang Sun

2018-06-01

Full Text Available This paper presents a linearization method for the vehicle and tire models under the model predictive control (MPC scheme, and proposes a linear model-based MPC path-tracking steering controller for autonomous vehicles. The steering controller is designed to minimize lateral path-tracking deviation at high speeds. The vehicle model is linearized by a sequence of supposed steering angles, which are obtained by assuming the vehicle can reach the desired path at the end of the MPC prediction horizon and stay in a steady-state condition. The lateral force of the front tire is directly used as the control input of the model, and the rear tire’s lateral force is linearized by an equivalent cornering stiffness. The course-direction deviation, which is the angle between the velocity vector and the path heading, is chosen as a control reference state. The linearization model is validated through the simulation, and the results show high prediction accuracy even in regions of large steering angle. This steering controller is tested through simulations on the CarSim-Simulink platform (R2013b, MathWorks, Natick, MA, USA, showing the improved performance of the present controller at high speeds.

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

Science.gov (United States)

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

2017-12-01

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

Sodium-concrete reaction model development

International Nuclear Information System (INIS)

Nguyen, D.H.; Muhlestein, L.D.; Postma, A.K.

1982-07-01

Major observations have been formulated after reviewing test results for over 100 sodium-concrete reaction tests. The observations form the basis for developing a mechanistic model to predict the transient behavior of sodium-concrete reactions. The major observations are listed. Mechanisms associated with sodium and water transport to the reaction zone are identified, and represented by appropriate mathematical expressions. The model attempts to explain large-scale, long-term (100 h) test results were sodium-concrete reactions terminated even in the presence of unreacted sodium and concrete

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

Science.gov (United States)

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

2013-09-01

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

Model for calculating shock loading and release paths for multicomponent geologic media

International Nuclear Information System (INIS)

Butkovich, T.R.; Moran, B.; Burton, D.E.

1981-07-01

A model has been devised to calculate shock Hugoniots and release paths off the Hugoniots for multicomponent rocks containing silicate, carbonate, and water. Hugoniot equations of state are constructed from relatively simple measurements of rock properties including bulk density, grain density of the silicate component, and weight fractions of water and carbonate. Release paths off the composite Hugoniot are calculated by mixing release paths off the component Hugoniots according to their weight fractions. If the shock imparts sufficient energy to the component to cause vaporization, a gas equation of state is used to calculate the release paths. For less energetic shocks, the rock component will unload like a solid or liquid, taking into account the irreversible removal of air-filled porosity

Multiresponse modelling of the caramelisation reaction

OpenAIRE

Quintas, Mafalda; Guimarães, Carla; Baylina, João; Brandão, Teresa R. S.; Silva, Cristina L.M.

2007-01-01

Multiresponse modelling is a powerful tool for studying complex kinetics of reactions occurring in food products. This modelling technique uses information of reactants and products involved, allowing insightful kinetic parameters estimation and helping in clarifying reaction mechanisms. One example of a complex reaction that occurs in food processing is the caramelisation reaction. Caramelisation is the common name for a group of reactions observed when carbohydrates are exposed to high temp...

Macro and intergranular stress responses of austenitic stainless steel to 90° strain path changes

International Nuclear Information System (INIS)

Gonzalez, D.; Kelleher, J.F.; Quinta da Fonseca, J.; Withers, P.J.

2012-01-01

Highlights: ► We measure and model the macro and IG stresses of ASS to 90° strain path changes. ► The macro stress–strain curves show a clear Bauschinger effect on reloading. ► This is only partially captured by the model. ► The measured {h k l} families show an earlier microyield than predicted. ► This difference is more noticeable for a strain path with a higher reversibility. - Abstract: Strain path history can play a crucial role in sensitising/desensitising metals to various damage mechanisms and yet little work has been done to quantify and understand how intergranular strains change upon path changes, or their effect on the macroscopic behaviour. Here we have measured, by neutron diffraction, and modelled, by crystal plasticity finite elements, the stress–strain responses of 316L stainless steel over three different 90° strain path changes using an assembled microstructure of randomly oriented crystallites. The measurements show a clear Bauschinger effect on reloading that is only partially captured by the model. Further, measurements of the elastic response of different {h k l} grain families revealed an even earlier onset of yield for strain paths reloaded in compression while a strain path reloaded in tension showed good agreement with corresponding predictions. Finally, we propose that the study of strain path effects provides a more rigorous test of crystal plasticity models than conventional in situ diffraction studies of uniaxial loading.

An Empirical Path-Loss Model for Wireless Channels in Indoor Short-Range Office Environment

Directory of Open Access Journals (Sweden)

Ye Wang

2012-01-01

Full Text Available A novel empirical path-loss model for wireless indoor short-range office environment at 4.3–7.3 GHz band is presented. The model is developed based on the experimental datum sampled in 30 office rooms in both line of sight (LOS and non-LOS (NLOS scenarios. The model is characterized as the path loss to distance with a Gaussian random variable X due to the shadow fading by using linear regression. The path-loss exponent n is fitted by the frequency using power function and modeled as a frequency-dependent Gaussian variable as the standard deviation σ of X. The presented works should be available for the research of wireless channel characteristics under universal indoor short-distance environments in the Internet of Things (IOT.

Capturing cognitive causal paths in human reliability analysis with Bayesian network models

International Nuclear Information System (INIS)

Zwirglmaier, Kilian; Straub, Daniel; Groth, Katrina M.

2017-01-01

reIn the last decade, Bayesian networks (BNs) have been identified as a powerful tool for human reliability analysis (HRA), with multiple advantages over traditional HRA methods. In this paper we illustrate how BNs can be used to include additional, qualitative causal paths to provide traceability. The proposed framework provides the foundation to resolve several needs frequently expressed by the HRA community. First, the developed extended BN structure reflects the causal paths found in cognitive psychology literature, thereby addressing the need for causal traceability and strong scientific basis in HRA. Secondly, the use of node reduction algorithms allows the BN to be condensed to a level of detail at which quantification is as straightforward as the techniques used in existing HRA. We illustrate the framework by developing a BN version of the critical data misperceived crew failure mode in the IDHEAS HRA method, which is currently under development at the US NRC . We illustrate how the model could be quantified with a combination of expert-probabilities and information from operator performance databases such as SACADA. This paper lays the foundations necessary to expand the cognitive and quantitative foundations of HRA. - Highlights: • A framework for building traceable BNs for HRA, based on cognitive causal paths. • A qualitative BN structure, directly showing these causal paths is developed. • Node reduction algorithms are used for making the BN structure quantifiable. • BN quantified through expert estimates and observed data (Bayesian updating). • The framework is illustrated for a crew failure mode of IDHEAS.

Path model of antenatal stress and depressive symptoms among Chinese primipara in late pregnancy.

Science.gov (United States)

Li, Yingtao; Zeng, Yingchun; Zhu, Wei; Cui, Ying; Li, Jie

2016-07-21

Antenatal maternal mental health problems have numerous consequences for the well-being of both mother and child. This study aimed to test and construct a pertinent model of antenatal depressive symptoms within the conceptual framework of a stress process model. This study utilized a cross-sectional study design. participants were adult women (18 years or older) having a healthy pregnancy, in their third trimester (the mean weeks gestation was 34.71). depressive and anxiety symptoms were measured by Zung's Self-rating Depressive and Anxiety Scale, stress was measured by Pregnancy-related Pressure Scale, social support and coping strategies were measured by Social Support Rating Scale and Simplified Coping Style Questionnaire, respectively. path analysis was applied to examine the hypothesized causal paths between study variables. A total of 292 subjects were enrolled. The final testing model showed good fit, with normed χ (2) = 32.317, p = 0.061, CFI = 0.961, TLI = 0.917, IFI = 0.964, NFI = 0.900, RMSEA = 0.042. This path model supported the proposed model within the theoretical framework of the stress process model. Pregnancy-related stress, financial strain and active coping have both direct and indirect effects on depressive symptoms. Psychological preparedness for delivery, social support and anxiety levels have direct effects on antenatal depressive symptoms. Good preparedness for delivery could reduce depressive symptoms, while higher levels of anxiety could significantly increase depressive symptoms. Additionally, there were indirect effects of miscarriage history, irregular menstruation, partner relationship and passive coping with depressive symptoms. The empirical support from this study has enriched theories on the determinants of depressive symptoms among Chinese primipara, and could facilitate the formulation of appropriate interventions for reducing antenatal depressive symptoms, and enhancing the mental health of

Tax policy can change the production path: A model of optimal oil extraction in Alaska

International Nuclear Information System (INIS)

Leighty, Wayne; Lin, C.-Y. Cynthia

2012-01-01

We model the economically optimal dynamic oil production decisions for seven production units (fields) on Alaska's North Slope. We use adjustment cost and discount rate to calibrate the model against historical production data, and use the calibrated model to simulate the impact of tax policy on production rate. We construct field-specific cost functions from average cost data and an estimated inverse production function, which incorporates engineering aspects of oil production into our economic modeling. Producers appear to have approximated dynamic optimality. Consistent with prior research, we find that changing the tax rate alone does not change the economically optimal oil production path, except for marginal fields that may cease production. Contrary to prior research, we find that the structure of tax policy can be designed to affect the economically optimal production path, but at a cost in net social benefit. - Highlights: ► We model economically optimal dynamic oil production decisions for 7 Alaska fields. ► Changing tax rate alone does not alter the economically optimal oil production path. ► But change in tax structure can affect the economically optimal oil production path. ► Tax structures that modify the optimal production path reduce net social benefit. ► Field-specific cost functions and inverse production functions are estimated

Reaction of Topopah Spring tuff with J-13 water: a geochemical modeling approach using the EQ3/6 reaction path code

International Nuclear Information System (INIS)

Delany, J.M.

1985-01-01

EQ3/6 geochemical modeling code package was used to investigate the interaction of the Topopah Spring Tuff and J-13 water at high temperatures. EQ3/6 input parameters were obtained from the results of laboratory experiments using USW G-1 core and J-13 water. Laboratory experiments were run at 150 and 250 0 C for 66 days using both wafer-size and crushed tuff. EQ3/6 modeling reproduced results of the 150 0 C experiments except for a small increase in the concentration of potassium that occurs in the first few days of the experiments. At 250 0 C, the EQ3/6 modeling reproduced the major water/rock reactions except for a small increase in potassium, similar to that noted above, and an overall increase in aluminum. The increase in potassium concentration cannot be explained at this time, but the increase in A1 concentration is believed to be caused by the lack of thermodynamic data in the EQ3/6 data base for dachiardite, a zeolite observed as a run product at 250 0 C. The ability to reproduce the majority of the experimental rock/water interactions at 150 0 C validates the use of EQ3/6 as a geochemical modeling tool that can be used to theoretically investigate physical/chemical environments in support of the Waste Package Task of NNWSI

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.

Crack path in liquid metal embrittlement: experiments with steels and modeling

Directory of Open Access Journals (Sweden)

T. Auger

2016-01-01

Full Text Available We review the recent experimental clarification of the fracture path in Liquid Metal Embrittlement with austenitic and martensitic steels. Using state of the art characterization tools (Focused Ion Beam and Transmission Electron Microscopy a clear understanding of crack path is emerging for these systems where a classical fractographic analysis fails to provide useful information. The main finding is that most of the cracking process takes place at grain boundaries, lath or mechanical twin boundaries while cleavage or plastic flow localization is rarely the observed fracture mode. Based on these experimental insights, we sketch an on-going modeling strategy for LME crack initiation and propagation at mesoscopic scale. At the microstructural scale, crystal plasticity constitutive equations are used to model the plastic deformation in metals and alloys. The microstructure used is either extracted from experimental measurements by 3D-EBSD (Electron Back Scattering Diffraction or simulated starting from a Voronoï approach. The presence of a crackwithin the polycrystalline aggregate is taken into account in order to study the surrounding plastic dissipation and the crack path. One key piece of information that can be extracted is the typical order of magnitude of the stress-strain state at GB in order to constrain crack initiation models. The challenges of building predictive LME cracking models are outlined.

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.

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

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

Directory of Open Access Journals (Sweden)

Donat Perler

2008-12-01

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

Novel Congestion-Free Alternate Routing Path Scheme using Stackelberg Game Theory Model in Wireless Networks

Directory of Open Access Journals (Sweden)

P. Chitra

2017-04-01

Full Text Available Recently, wireless network technologies were designed for most of the applications. Congestion raised in the wireless network degrades the performance and reduces the throughput. Congestion-free network is quit essen- tial in the transport layer to prevent performance degradation in a wireless network. Game theory is a branch of applied mathematics and applied sciences that used in wireless network, political science, biology, computer science, philosophy and economics. e great challenges of wireless network are their congestion by various factors. E ective congestion-free alternate path routing is pretty essential to increase network performance. Stackelberg game theory model is currently employed as an e ective tool to design and formulate conges- tion issues in wireless networks. is work uses a Stackelberg game to design alternate path model to avoid congestion. In this game, leaders and followers are selected to select an alternate routing path. e correlated equilibrium is used in Stackelberg game for making better decision between non-cooperation and cooperation. Congestion was continuously monitored to increase the throughput in the network. Simulation results show that the proposed scheme could extensively improve the network performance by reducing congestion with the help of Stackelberg game and thereby enhance throughput.

Reaction of Topopah Spring tuff with J-13 water: a geochemical modeling approach using the EQ3/6 reaction path code

Energy Technology Data Exchange (ETDEWEB)

Delany, J.M.

1985-11-25

EQ3/6 geochemical modeling code package was used to investigate the interaction of the Topopah Spring Tuff and J-13 water at high temperatures. EQ3/6 input parameters were obtained from the results of laboratory experiments using USW G-1 core and J-13 water. Laboratory experiments were run at 150 and 250{sup 0}C for 66 days using both wafer-size and crushed tuff. EQ3/6 modeling reproduced results of the 150{sup 0}C experiments except for a small increase in the concentration of potassium that occurs in the first few days of the experiments. At 250{sup 0}C, the EQ3/6 modeling reproduced the major water/rock reactions except for a small increase in potassium, similar to that noted above, and an overall increase in aluminum. The increase in potassium concentration cannot be explained at this time, but the increase in A1 concentration is believed to be caused by the lack of thermodynamic data in the EQ3/6 data base for dachiardite, a zeolite observed as a run product at 250{sup 0}C. The ability to reproduce the majority of the experimental rock/water interactions at 150{sup 0}C validates the use of EQ3/6 as a geochemical modeling tool that can be used to theoretically investigate physical/chemical environments in support of the Waste Package Task of NNWSI.

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.

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 integral formulation and Feynman rules for phylogenetic branching models

Energy Technology Data Exchange (ETDEWEB)

Jarvis, P D; Bashford, J D; Sumner, J G [School of Mathematics and Physics, University of Tasmania, GPO Box 252C, 7001 Hobart, TAS (Australia)

2005-11-04

A dynamical picture of phylogenetic evolution is given in terms of Markov models on a state space, comprising joint probability distributions for character types of taxonomic classes. Phylogenetic branching is a process which augments the number of taxa under consideration, and hence the rank of the underlying joint probability state tensor. We point out the combinatorial necessity for a second-quantized, or Fock space setting, incorporating discrete counting labels for taxa and character types, to allow for a description in the number basis. Rate operators describing both time evolution without branching, and also phylogenetic branching events, are identified. A detailed development of these ideas is given, using standard transcriptions from the microscopic formulation of non-equilibrium reaction-diffusion or birth-death processes. These give the relations between stochastic rate matrices, the matrix elements of the corresponding evolution operators representing them, and the integral kernels needed to implement these as path integrals. The 'free' theory (without branching) is solved, and the correct trilinear 'interaction' terms (representing branching events) are presented. The full model is developed in perturbation theory via the derivation of explicit Feynman rules which establish that the probabilities (pattern frequencies of leaf colourations) arising as matrix elements of the time evolution operator are identical with those computed via the standard analysis. Simple examples (phylogenetic trees with two or three leaves), are discussed in detail. Further implications for the work are briefly considered including the role of time reparametrization covariance.

Path integral formulation and Feynman rules for phylogenetic branching models

International Nuclear Information System (INIS)

Jarvis, P D; Bashford, J D; Sumner, J G

2005-01-01

A dynamical picture of phylogenetic evolution is given in terms of Markov models on a state space, comprising joint probability distributions for character types of taxonomic classes. Phylogenetic branching is a process which augments the number of taxa under consideration, and hence the rank of the underlying joint probability state tensor. We point out the combinatorial necessity for a second-quantized, or Fock space setting, incorporating discrete counting labels for taxa and character types, to allow for a description in the number basis. Rate operators describing both time evolution without branching, and also phylogenetic branching events, are identified. A detailed development of these ideas is given, using standard transcriptions from the microscopic formulation of non-equilibrium reaction-diffusion or birth-death processes. These give the relations between stochastic rate matrices, the matrix elements of the corresponding evolution operators representing them, and the integral kernels needed to implement these as path integrals. The 'free' theory (without branching) is solved, and the correct trilinear 'interaction' terms (representing branching events) are presented. The full model is developed in perturbation theory via the derivation of explicit Feynman rules which establish that the probabilities (pattern frequencies of leaf colourations) arising as matrix elements of the time evolution operator are identical with those computed via the standard analysis. Simple examples (phylogenetic trees with two or three leaves), are discussed in detail. Further implications for the work are briefly considered including the role of time reparametrization covariance

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.

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

The nuclear reaction model code MEDICUS

International Nuclear Information System (INIS)

Ibishia, A.I.

2008-01-01

The new computer code MEDICUS has been used to calculate cross sections of nuclear reactions. The code, implemented in MATLAB 6.5, Mathematica 5, and Fortran 95 programming languages, can be run in graphical and command line mode. Graphical User Interface (GUI) has been built that allows the user to perform calculations and to plot results just by mouse clicking. The MS Windows XP and Red Hat Linux platforms are supported. MEDICUS is a modern nuclear reaction code that can compute charged particle-, photon-, and neutron-induced reactions in the energy range from thresholds to about 200 MeV. The calculation of the cross sections of nuclear reactions are done in the framework of the Exact Many-Body Nuclear Cluster Model (EMBNCM), Direct Nuclear Reactions, Pre-equilibrium Reactions, Optical Model, DWBA, and Exciton Model with Cluster Emission. The code can be used also for the calculation of nuclear cluster structure of nuclei. We have calculated nuclear cluster models for some nuclei such as 177 Lu, 90 Y, and 27 Al. It has been found that nucleus 27 Al can be represented through the two different nuclear cluster models: 25 Mg + d and 24 Na + 3 He. Cross sections in function of energy for the reaction 27 Al( 3 He,x) 22 Na, established as a production method of 22 Na, are calculated by the code MEDICUS. Theoretical calculations of cross sections are in good agreement with experimental results. Reaction mechanisms are taken into account. (author)

Path Loss Prediction Over the Lunar Surface Utilizing a Modified Longley-Rice Irregular Terrain Model

Science.gov (United States)

Foore, Larry; Ida, Nathan

2007-01-01

This study introduces the use of a modified Longley-Rice irregular terrain model and digital elevation data representative of an analogue lunar site for the prediction of RF path loss over the lunar surface. The results are validated by theoretical models and past Apollo studies. The model is used to approximate the path loss deviation from theoretical attenuation over a reflecting sphere. Analysis of the simulation results provides statistics on the fade depths for frequencies of interest, and correspondingly a method for determining the maximum range of communications for various coverage confidence intervals. Communication system engineers and mission planners are provided a link margin and path loss policy for communication frequencies of interest.

Cellular automaton model of mass transport with chemical reactions

International Nuclear Information System (INIS)

Karapiperis, T.; Blankleider, B.

1993-10-01

The transport and chemical reactions of solutes are modelled as a cellular automaton in which molecules of different species perform a random walk on a regular lattice and react according to a local probabilistic rule. The model describes advection and diffusion in a simple way, and as no restriction is placed on the number of particles at a lattice site, it is also able to describe a wide variety of chemical reactions. Assuming molecular chaos and a smooth density function, we obtain the standard reaction-transport equations in the continuum limit. Simulations on one-and two-dimensional lattices show that the discrete model can be used to approximate the solutions of the continuum equations. We discuss discrepancies which arise from correlations between molecules and how these discrepancies disappear as the continuum limit is approached. Of particular interest are simulations displaying long-time behaviour which depends on long-wavelength statistical fluctuations not accounted for by the standard equations. The model is applied to the reactions a + b ↔ c and a + b → c with homogeneous and inhomogeneous initial conditions as well as to systems subject to autocatalytic reactions and displaying spontaneous formation of spatial concentration patterns. (author) 9 figs., 34 refs

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.

Latent variable models an introduction to factor, path, and structural equation analysis

CERN Document Server

Loehlin, John C

2004-01-01

This fourth edition introduces multiple-latent variable models by utilizing path diagrams to explain the underlying relationships in the models. The book is intended for advanced students and researchers in the areas of social, educational, clinical, ind

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.

Predicting the distribution of spiral waves from cell properties in a developmental-path model of Dictyostelium pattern formation.

Directory of Open Access Journals (Sweden)

Daniel Geberth

2009-07-01

Full Text Available The slime mold Dictyostelium discoideum is one of the model systems of biological pattern formation. One of the most successful answers to the challenge of establishing a spiral wave pattern in a colony of homogeneously distributed D. discoideum cells has been the suggestion of a developmental path the cells follow (Lauzeral and coworkers. This is a well-defined change in properties each cell undergoes on a longer time scale than the typical dynamics of the cell. Here we show that this concept leads to an inhomogeneous and systematic spatial distribution of spiral waves, which can be predicted from the distribution of cells on the developmental path. We propose specific experiments for checking whether such systematics are also found in data and thus, indirectly, provide evidence of a developmental path.

Tornado hazard model with the variation effects of tornado intensity along the path length

International Nuclear Information System (INIS)

Hirakuchi, Hiromaru; Nohara, Daisuke; Sugimoto, Soichiro; Eguchi, Yuzuru; Hattori, Yasuo

2015-01-01

Most of Japanese tornados have been reported near the coast line, where all of Japanese nuclear power plants are located. It is necessary for Japanese electric power companies to assess tornado risks on the plants according to a new regulation in 2013. The new regulatory guide exemplifies a tornado hazard model, which cannot consider the variation of tornado intensity along the path length and consequently produces conservative risk estimates. The guide also recommends the long narrow strip area along the coast line with the width of 5-10 km as a region of interest, although the model tends to estimate inadequate wind speeds due to the limit of application. The purpose of this study is to propose a new tornado hazard model which can be apply to the long narrow strip area. The new model can also consider the variation of tornado intensity along the path length and across the path width. (author)

Stage-by-Stage and Parallel Flow Path Compressor Modeling for a Variable Cycle Engine

Science.gov (United States)

Kopasakis, George; Connolly, Joseph W.; Cheng, Larry

2015-01-01

This paper covers the development of stage-by-stage and parallel flow path compressor modeling approaches for a Variable Cycle Engine. The stage-by-stage compressor modeling approach is an extension of a technique for lumped volume dynamics and performance characteristic modeling. It was developed to improve the accuracy of axial compressor dynamics over lumped volume dynamics modeling. The stage-by-stage compressor model presented here is formulated into a parallel flow path model that includes both axial and rotational dynamics. This is done to enable the study of compressor and propulsion system dynamic performance under flow distortion conditions. The approaches utilized here are generic and should be applicable for the modeling of any axial flow compressor design.

Tornado intensity estimated from damage path dimensions.

Science.gov (United States)

Elsner, James B; Jagger, Thomas H; Elsner, Ian J

2014-01-01

The Newcastle/Moore and El Reno tornadoes of May 2013 are recent reminders of the destructive power of tornadoes. A direct estimate of a tornado's power is difficult and dangerous to get. An indirect estimate on a categorical scale is available from a post-storm survery of the damage. Wind speed bounds are attached to the scale, but the scale is not adequate for analyzing trends in tornado intensity separate from trends in tornado frequency. Here tornado intensity on a continuum is estimated from damage path length and width, which are measured on continuous scales and correlated to the EF rating. The wind speeds on the EF scale are treated as interval censored data and regressed onto the path dimensions and fatalities. The regression model indicates a 25% increase in expected intensity over a threshold intensity of 29 m s(-1) for a 100 km increase in path length and a 17% increase in expected intensity for a one km increase in path width. The model shows a 43% increase in the expected intensity when fatalities are observed controlling for path dimensions. The estimated wind speeds correlate at a level of .77 (.34, .93) [95% confidence interval] with a small sample of wind speeds estimated independently from a doppler radar calibration. The estimated wind speeds allow analyses to be done on the tornado database that are not possible with the categorical scale. The modeled intensities can be used in climatology and in environmental and engineering applications. Research is needed to understand the upward trends in path length and width.

Tornado intensity estimated from damage path dimensions.

Directory of Open Access Journals (Sweden)

James B Elsner

Full Text Available The Newcastle/Moore and El Reno tornadoes of May 2013 are recent reminders of the destructive power of tornadoes. A direct estimate of a tornado's power is difficult and dangerous to get. An indirect estimate on a categorical scale is available from a post-storm survery of the damage. Wind speed bounds are attached to the scale, but the scale is not adequate for analyzing trends in tornado intensity separate from trends in tornado frequency. Here tornado intensity on a continuum is estimated from damage path length and width, which are measured on continuous scales and correlated to the EF rating. The wind speeds on the EF scale are treated as interval censored data and regressed onto the path dimensions and fatalities. The regression model indicates a 25% increase in expected intensity over a threshold intensity of 29 m s(-1 for a 100 km increase in path length and a 17% increase in expected intensity for a one km increase in path width. The model shows a 43% increase in the expected intensity when fatalities are observed controlling for path dimensions. The estimated wind speeds correlate at a level of .77 (.34, .93 [95% confidence interval] with a small sample of wind speeds estimated independently from a doppler radar calibration. The estimated wind speeds allow analyses to be done on the tornado database that are not possible with the categorical scale. The modeled intensities can be used in climatology and in environmental and engineering applications. Research is needed to understand the upward trends in path length and width.

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

Science.gov (United States)

Raudies, Florian; Neumann, Heiko

2013-01-01

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

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

Directory of Open Access Journals (Sweden)

Florian eRaudies

2013-04-01

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

Steering Angle Control of Car for Dubins Path-tracking Using Model Predictive Control

Science.gov (United States)

Kusuma Rahma Putri, Dian; Subchan; Asfihani, Tahiyatul

2018-03-01

Car as one of transportation is inseparable from technological developments. About ten years, there are a lot of research and development on lane keeping system(LKS) which is a system that automaticaly controls the steering to keep the vehicle especially car always on track. This system can be developed for unmanned cars. Unmanned system car requires navigation, guidance and control which is able to direct the vehicle to move toward the desired path. The guidance system is represented by using Dubins-Path that will be controlled by using Model Predictive Control. The control objective is to keep the car’s movement that represented by dinamic lateral motion model so car can move according to the path appropriately. The simulation control on the four types of trajectories that generate the value for steering angle and steering angle changes are at the specified interval.

Road networks as collections of minimum cost paths

Science.gov (United States)

Wegner, Jan Dirk; Montoya-Zegarra, Javier Alexander; Schindler, Konrad

2015-10-01

We present a probabilistic representation of network structures in images. Our target application is the extraction of urban roads from aerial images. Roads appear as thin, elongated, partially curved structures forming a loopy graph, and this complex layout requires a prior that goes beyond standard smoothness and co-occurrence assumptions. In the proposed model the network is represented as a union of 1D paths connecting distant (super-)pixels. A large set of putative candidate paths is constructed in such a way that they include the true network as much as possible, by searching for minimum cost paths in the foreground (road) likelihood. Selecting the optimal subset of candidate paths is posed as MAP inference in a higher-order conditional random field. Each path forms a higher-order clique with a type of clique potential, which attracts the member nodes of cliques with high cumulative road evidence to the foreground label. That formulation induces a robust PN -Potts model, for which a global MAP solution can be found efficiently with graph cuts. Experiments with two road data sets show that the proposed model significantly improves per-pixel accuracies as well as the overall topological network quality with respect to several baselines.

Analytical modeling of the structureborne noise path on a small twin-engine aircraft

Science.gov (United States)

Cole, J. E., III; Stokes, A. Westagard; Garrelick, J. M.; Martini, K. F.

1988-01-01

The structureborne noise path of a six passenger twin-engine aircraft is analyzed. Models of the wing and fuselage structures as well as the interior acoustic space of the cabin are developed and used to evaluate sensitivity to structural and acoustic parameters. Different modeling approaches are used to examine aspects of the structureborne path. These approaches are guided by a number of considerations including the geometry of the structures, the frequency range of interest, and the tractability of the computations. Results of these approaches are compared with experimental data.

Regression analysis of a chemical reaction fouling model

International Nuclear Information System (INIS)

Vasak, F.; Epstein, N.

1996-01-01

A previously reported mathematical model for the initial chemical reaction fouling of a heated tube is critically examined in the light of the experimental data for which it was developed. A regression analysis of the model with respect to that data shows that the reference point upon which the two adjustable parameters of the model were originally based was well chosen, albeit fortuitously. (author). 3 refs., 2 tabs., 2 figs

Tuning of Lee Path Loss Model based on recent RF measurements in 400 MHZ conducted in Riyadh City, Saudi Arabia

International Nuclear Information System (INIS)

Alotaibi, Faihan D.; Ali, Adel A.

2008-01-01

In mobile radio systems, path loss models are necessary for proper planning, interference estimations, frequently assignments and cell parameters which are basic for network planning process as well as Location Based Services (LBS) techniques that are not based on GPS system. Empirical models are the most adjustable models that can be suited to different types of environments. In this paper, the Lee path loss model has been tuned using Least Square (LS) algorithm to fit measured data for TETRA system operating 400 MHz in Riyadh urban and suburbs. Consequently, Lee model's parameter (L0, y) are obtained for the targeted areas. The performance of the tuned Lee model is then compared to the three most widely used empirical path loss models: Hat, ITU-R and Cost 231 Walfisch-Ikegami non line-of-sight (CWI-NLOS) path loss models. The performance criterion selected for the comparison of various empirical path loss models are the Root Mean Square Error (RMSE) and goodness of fit (R2). The RMSE and R2between the actual and predicted data are calculated for various path loss models. It turned that the tuned Lee model outperforms the other empirical models. (author)

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.

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.

Forces in Motzkin paths in a wedge

International Nuclear Information System (INIS)

Janse van Rensburg, E J

2006-01-01

Entropic forces in models of Motzkin paths in a wedge geometry are considered as models of forces in polymers in confined geometries. A Motzkin path in the square lattice is a path from the origin to a point in the line Y = X while it never visits sites below this line, and it is constrained to give unit length steps only in the north and east directions and steps of length √2 in the north-east direction. Motzkin path models may be generalized to ensembles of NE-oriented paths above the line Y = rX, where r > 0 is an irrational number. These are paths giving east, north and north-east steps from the origin in the square lattice, and confined to the r-wedge formed by the Y-axis and the line Y = rX. The generating function g r of these paths is not known, but if r > 1, then I determine its radius of convergence to be t r = min (r-1)/r≤y≤r/(r+1) [y y (1-r(1-y)) 1-r(1-y) (r(1-y)-y) r(1-y)-y ] and if r is an element of (0, 1), then t r = 1/3. The entropic force the path exerts on the line Y rX may be computed from this. An asymptotic expression for the force for large values of r is given by F(r) = log(2r)/r 2 - (1+2log(2r))/2r 3 + O (log(2r)/r 4 ). In terms of the vertex angle α of the r-wedge, the moment of the force about the origin has leading terms F(α) log(2/α) - (α/2)(1+2log(2/α)) + O(α 2 log(2/α)) as α → 0 + and F(α) = 0 if α is element of [π/4, π/2]. Moreover, numerical integration of the force shows that the total work done by closing the wedge is 1.085 07... lattice units. An alternative ensemble of NE-oriented paths may be defined by slightly changing the generating function g r . In this model, it is possible to determine closed-form expressions for the limiting free energy and the force. The leading term in an asymptotic expansions for this force agrees with the leading term in the asymptotic expansion of the above model, and the subleading term only differs by a factor of 2

Balanced growth path solutions of a Boltzmann mean field game model for knowledge growth

KAUST Repository

Burger, Martin

2016-11-18

In this paper we study balanced growth path solutions of a Boltzmann mean field game model proposed by Lucas and Moll [15] to model knowledge growth in an economy. Agents can either increase their knowledge level by exchanging ideas in learning events or by producing goods with the knowledge they already have. The existence of balanced growth path solutions implies exponential growth of the overall production in time. We prove existence of balanced growth path solutions if the initial distribution of individuals with respect to their knowledge level satisfies a Pareto-tail condition. Furthermore we give first insights into the existence of such solutions if in addition to production and knowledge exchange the knowledge level evolves by geometric Brownian motion.

Bifurcation of transition paths induced by coupled bistable systems.

Science.gov (United States)

Tian, Chengzhe; Mitarai, Namiko

2016-06-07

We discuss the transition paths in a coupled bistable system consisting of interacting multiple identical bistable motifs. We propose a simple model of coupled bistable gene circuits as an example and show that its transition paths are bifurcating. We then derive a criterion to predict the bifurcation of transition paths in a generalized coupled bistable system. We confirm the validity of the theory for the example system by numerical simulation. We also demonstrate in the example system that, if the steady states of individual gene circuits are not changed by the coupling, the bifurcation pattern is not dependent on the number of gene circuits. We further show that the transition rate exponentially decreases with the number of gene circuits when the transition path does not bifurcate, while a bifurcation facilitates the transition by lowering the quasi-potential energy barrier.

Generalized Path Analysis and Generalized Simultaneous Equations Model for Recursive Systems with Responses of Mixed Types

Science.gov (United States)

Tsai, Tien-Lung; Shau, Wen-Yi; Hu, Fu-Chang

2006-01-01

This article generalizes linear path analysis (PA) and simultaneous equations models (SiEM) to deal with mixed responses of different types in a recursive or triangular system. An efficient instrumental variable (IV) method for estimating the structural coefficients of a 2-equation partially recursive generalized path analysis (GPA) model and…

Modelling Chemical Reasoning to Predict and Invent Reactions.

Science.gov (United States)

Segler, Marwin H S; Waller, Mark P

2017-05-02

The ability to reason beyond established knowledge allows organic chemists to solve synthetic problems and invent novel transformations. Herein, we propose a model that mimics chemical reasoning, and formalises reaction prediction as finding missing links in a knowledge graph. We have constructed a knowledge graph containing 14.4 million molecules and 8.2 million binary reactions, which represents the bulk of all chemical reactions ever published in the scientific literature. Our model outperforms a rule-based expert system in the reaction prediction task for 180 000 randomly selected binary reactions. The data-driven model generalises even beyond known reaction types, and is thus capable of effectively (re-)discovering novel transformations (even including transition metal-catalysed reactions). Our model enables computers to infer hypotheses about reactivity and reactions by only considering the intrinsic local structure of the graph and because each single reaction prediction is typically achieved in a sub-second time frame, the model can be used as a high-throughput generator of reaction hypotheses for reaction discovery. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Ants Colony Optimisation of a Measuring Path of Prismatic Parts on a CMM

Directory of Open Access Journals (Sweden)

Stojadinovic Slavenko M.

2016-03-01

Full Text Available This paper presents optimisation of a measuring probe path in inspecting the prismatic parts on a CMM. The optimisation model is based on: (i the mathematical model that establishes an initial collision-free path presented by a set of points, and (ii the solution of Travelling Salesman Problem (TSP obtained with Ant Colony Optimisation (ACO. In order to solve TSP, an ACO algorithm that aims to find the shortest path of ant colony movement (i.e. the optimised path is applied. Then, the optimised path is compared with the measuring path obtained with online programming on CMM ZEISS UMM500 and with the measuring path obtained in the CMM inspection module of Pro/ENGINEER® software. The results of comparing the optimised path with the other two generated paths show that the optimised path is at least 20% shorter than the path obtained by on-line programming on CMM ZEISS UMM500, and at least 10% shorter than the path obtained by using the CMM module in Pro/ENGINEER®.

Chemical Evolution of Groundwater Near a Sinkhole Lake, Northern Florida: 2. Chemical Patterns, Mass Transfer Modeling, and Rates of Mass Transfer Reactions

Science.gov (United States)

Katz, Brian G.; Plummer, L. Niel; Busenberg, Eurybiades; Revesz, Kinga M.; Jones, Blair F.; Lee, Terrie M.

1995-06-01

Chemical patterns along evolutionary groundwater flow paths in silicate and carbonate aquifers were interpreted using solute tracers, carbon and sulfur isotopes, and mass balance reaction modeling for a complex hydrologic system involving groundwater inflow to and outflow from a sinkhole lake in northern Florida. Rates of dominant reactions along defined flow paths were estimated from modeled mass transfer and ages obtained from CFC-modeled recharge dates. Groundwater upgradient from Lake Barco remains oxic as it moves downward, reacting with silicate minerals in a system open to carbon dioxide (CO2), producing only small increases in dissolved species. Beneath and downgradient of Lake Barco the oxic groundwater mixes with lake water leakage in a highly reducing, silicate-carbonate mineral environment. A mixing model, developed for anoxic groundwater downgradient from the lake, accounted for the observed chemical and isotopic composition by combining different proportions of lake water leakage and infiltrating meteoric water. The evolution of major ion chemistry and the 13C isotopic composition of dissolved carbon species in groundwater downgradient from the lake can be explained by the aerobic oxidation of organic matter in the lake, anaerobic microbial oxidation of organic carbon, and incongruent dissolution of smectite minerals to kaolinite. The dominant process for the generation of methane was by the CO2 reduction pathway based on the isotopic composition of hydrogen (δ2H(CH4) = -186 to -234‰) and carbon (δ13C(CH4) = -65.7 to -72.3‰). Rates of microbial metabolism of organic matter, estimated from the mass transfer reaction models, ranged from 0.0047 to 0.039 mmol L-1 yr-1 for groundwater downgradient from the lake.

Quad-rotor flight path energy optimization

Science.gov (United States)

Kemper, Edward

Quad-Rotor unmanned areal vehicles (UAVs) have been a popular area of research and development in the last decade, especially with the advent of affordable microcontrollers like the MSP 430 and the Raspberry Pi. Path-Energy Optimization is an area that is well developed for linear systems. In this thesis, this idea of path-energy optimization is extended to the nonlinear model of the Quad-rotor UAV. The classical optimization technique is adapted to the nonlinear model that is derived for the problem at hand, coming up with a set of partial differential equations and boundary value conditions to solve these equations. Then, different techniques to implement energy optimization algorithms are tested using simulations in Python. First, a purely nonlinear approach is used. This method is shown to be computationally intensive, with no practical solution available in a reasonable amount of time. Second, heuristic techniques to minimize the energy of the flight path are tested, using Ziegler-Nichols' proportional integral derivative (PID) controller tuning technique. Finally, a brute force look-up table based PID controller is used. Simulation results of the heuristic method show that both reliable control of the system and path-energy optimization are achieved in a reasonable amount of time.

Path integral measure and the fermion-boson equivalence in the Schwinger model

International Nuclear Information System (INIS)

Maiella, G.

1980-02-01

I perform a change of field variables in the Schwinger model using the non-invariance of path integral measure under γ 5 transformations. The known equivalence of the model with a bosonic field theory and the Kogut-Susskind dipole mechanism is then derived. (author)

A kinetic reaction model for biomass pyrolysis processes in Aspen Plus

International Nuclear Information System (INIS)

Peters, Jens F.; Banks, Scott W.; Bridgwater, Anthony V.; Dufour, Javier

2017-01-01

Highlights: • Predictive kinetic reaction model applicable to any lignocellulosic feedstock. • Calculates pyrolysis yields and product composition as function of reactor conditions. • Detailed modelling of product composition (33 model compounds for the bio-oil). • Good agreement with literature regarding yield curves and product composition. • Successful validation with pyrolysis experiments in bench scale fast pyrolysis rig. - Abstract: This paper presents a novel kinetic reaction model for biomass pyrolysis processes. The model is based on the three main building blocks of lignocellulosic biomass, cellulose, hemicellulose and lignin and can be readily implemented in Aspen Plus and easily adapted to other process simulation software packages. It uses a set of 149 individual reactions that represent the volatilization, decomposition and recomposition processes of biomass pyrolysis. A linear regression algorithm accounts for the secondary pyrolysis reactions, thus allowing the calculation of slow and intermediate pyrolysis reactions. The bio-oil is modelled with a high level of detail, using up to 33 model compounds, which allows for a comprehensive estimation of the properties of the bio-oil and the prediction of further upgrading reactions. After showing good agreement with existing literature data, our own pyrolysis experiments are reported for validating the reaction model. A beech wood feedstock is subjected to pyrolysis under well-defined conditions at different temperatures and the product yields and compositions are determined. Reproducing the experimental pyrolysis runs with the simulation model, a high coincidence is found for the obtained fraction yields (bio-oil, char and gas), for the water content and for the elemental composition of the pyrolysis products. The kinetic reaction model is found to be suited for predicting pyrolysis yields and product composition for any lignocellulosic biomass feedstock under typical pyrolysis conditions

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

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.

Location-based Mobile Relay Selection and Impact of Inaccurate Path Loss Model Parameters

DEFF Research Database (Denmark)

Nielsen, Jimmy Jessen; Madsen, Tatiana Kozlova; Schwefel, Hans-Peter

2010-01-01

In this paper we propose a relay selection scheme which uses collected location information together with a path loss model for relay selection, and analyze the performance impact of mobility and different error causes on this scheme. Performance is evaluated in terms of bit error rate...... by simulations. The SNR measurement based relay selection scheme proposed previously is unsuitable for use with fast moving users in e.g. vehicular scenarios due to a large signaling overhead. The proposed location based scheme is shown to work well with fast moving users due to a lower signaling overhead...... in these situations. As the location-based scheme relies on a path loss model to estimate link qualities and select relays, the sensitivity with respect to inaccurate estimates of the unknown path loss model parameters is investigated. The parameter ranges that result in useful performance were found...

Contribution to the modelling of gas-solid reactions and reactors

International Nuclear Information System (INIS)

Patisson, F.

2005-09-01

Gas-solid reactions control a great number of major industrial processes involving matter transformation. This dissertation aims at showing that mathematical modelling is a useful tool for both understanding phenomena and optimising processes. First, the physical processes associated with a gas-solid reaction are presented in detail for a single particle, together with the corresponding available kinetic grain models. A second part is devoted to the modelling of multiparticle reactors. Different approaches, notably for coupling grain models and reactor models, are illustrated through various case studies: coal pyrolysis in a rotary kiln, production of uranium tetrafluoride in a moving bed furnace, on-grate incineration of municipal solid wastes, thermogravimetric apparatus, nuclear fuel making, steel-making electric arc furnace. (author)

Modelling rapid subsurface flow at the hillslope scale with explicit representation of preferential flow paths

Science.gov (United States)

Wienhöfer, J.; Zehe, E.

2012-04-01

Rapid lateral flow processes via preferential flow paths are widely accepted to play a key role for rainfall-runoff response in temperate humid headwater catchments. A quantitative description of these processes, however, is still a major challenge in hydrological research, not least because detailed information about the architecture of subsurface flow paths are often impossible to obtain at a natural site without disturbing the system. Our study combines physically based modelling and field observations with the objective to better understand how flow network configurations influence the hydrological response of hillslopes. The system under investigation is a forested hillslope with a small perennial spring at the study area Heumöser, a headwater catchment of the Dornbirnerach in Vorarlberg, Austria. In-situ points measurements of field-saturated hydraulic conductivity and dye staining experiments at the plot scale revealed that shrinkage cracks and biogenic macropores function as preferential flow paths in the fine-textured soils of the study area, and these preferential flow structures were active in fast subsurface transport of artificial tracers at the hillslope scale. For modelling of water and solute transport, we followed the approach of implementing preferential flow paths as spatially explicit structures of high hydraulic conductivity and low retention within the 2D process-based model CATFLOW. Many potential configurations of the flow path network were generated as realisations of a stochastic process informed by macropore characteristics derived from the plot scale observations. Together with different realisations of soil hydraulic parameters, this approach results in a Monte Carlo study. The model setups were used for short-term simulation of a sprinkling and tracer experiment, and the results were evaluated against measured discharges and tracer breakthrough curves. Although both criteria were taken for model evaluation, still several model setups

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.

The path integral model of D-pairing for HTSC, heavy fermion superconductors, and superfluids

International Nuclear Information System (INIS)

Brusov, P.N.; Brusova, N.P.

1996-01-01

A model of d-pairing for superconducting and superfluid Fermi-systems has been formulated within the path integration technique. By path integration over open-quote fastclose quotes and open-quotes slowclose quotes Fermi-fields, the action functional (which determines all properties of model system) has been obtained. This functional could be used for the determination of different superconducting (superfluid) states, for calculation of the transition temperatures for these states, and for the calculation of the collective mode spectrum for HTSC, as well as for heavy fermion superconductors

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

Science.gov (United States)

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

2008-01-01

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

Constituent models and large transverse momentum reactions

International Nuclear Information System (INIS)

Brodsky, S.J.

1975-01-01

The discussion of constituent models and large transverse momentum reactions includes the structure of hard scattering models, dimensional counting rules for large transverse momentum reactions, dimensional counting and exclusive processes, the deuteron form factor, applications to inclusive reactions, predictions for meson and photon beams, the charge-cubed test for the e/sup +-/p → e/sup +-/γX asymmetry, the quasi-elastic peak in inclusive hadronic reactions, correlations, and the multiplicity bump at large transverse momentum. Also covered are the partition method for bound state calculations, proofs of dimensional counting, minimal neutralization and quark--quark scattering, the development of the constituent interchange model, and the A dependence of high transverse momentum reactions

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.

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.

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.

Entity models for trigger-reaction documents

NARCIS (Netherlands)

Khalid, M.A.; Marx, M.; Makkes, M.X.

2008-01-01

We define the notion of an entity model for a special kind of document popular on the web: an article followed by a list of reactions on that article, usually by many authors, usually inverse chronologically ordered. We call these documents trigger-reactions pairs. The entity model describes which

Propagation Path Loss Models for 5G Urban Micro- and Macro-Cellular Scenarios

DEFF Research Database (Denmark)

Sun, Shu; Rappaport, Theodore S.; Rangan, Sundeep

2016-01-01

This paper presents and compares two candidate large-scale propagation path loss models, the alpha-beta-gamma (ABG) model and the close-in (CI) free space reference distance model, for the design of fifth generation (5G) wireless communication systems in urban micro- and macro-cellular scenarios....

Modeling of fluctuating reaction networks

International Nuclear Information System (INIS)

Lipshtat, A.; Biham, O.

2004-01-01

Full Text:Various dynamical systems are organized as reaction networks, where the population size of one component affects the populations of all its neighbors. Such networks can be found in interstellar surface chemistry, cell biology, thin film growth and other systems. I cases where the populations of reactive species are large, the network can be modeled by rate equations which provide all reaction rates within mean field approximation. However, in small systems that are partitioned into sub-micron size, these populations strongly fluctuate. Under these conditions rate equations fail and the master equation is needed for modeling these reactions. However, the number of equations in the master equation grows exponentially with the number of reactive species, severely limiting its feasibility for complex networks. Here we present a method which dramatically reduces the number of equations, thus enabling the incorporation of the master equation in complex reaction networks. The method is examplified in the context of reaction network on dust grains. Its applicability for genetic networks will be discussed. 1. Efficient simulations of gas-grain chemistry in interstellar clouds. Azi Lipshtat and Ofer Biham, Phys. Rev. Lett. 93 (2004), 170601. 2. Modeling of negative autoregulated genetic networks in single cells. Azi Lipshtat, Hagai B. Perets, Nathalie Q. Balaban and Ofer Biham, Gene: evolutionary genomics (2004), In press

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....

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.

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,

Assessing modelled spatial distributions of ice water path using satellite data

Science.gov (United States)

Eliasson, S.; Buehler, S. A.; Milz, M.; Eriksson, P.; John, V. O.

2010-05-01

The climate models used in the IPCC AR4 show large differences in monthly mean cloud ice. The most valuable source of information that can be used to potentially constrain the models is global satellite data. For this, the data sets must be long enough to capture the inter-annual variability of Ice Water Path (IWP). PATMOS-x was used together with ISCCP for the annual cycle evaluation in Fig. 7 while ECHAM-5 was used for the correlation with other models in Table 3. A clear distinction between ice categories in satellite retrievals, as desired from a model point of view, is currently impossible. However, long-term satellite data sets may still be used to indicate the climatology of IWP spatial distribution. We evaluated satellite data sets from CloudSat, PATMOS-x, ISCCP, MODIS and MSPPS in terms of monthly mean IWP, to determine which data sets can be used to evaluate the climate models. IWP data from CloudSat cloud profiling radar provides the most advanced data set on clouds. As CloudSat data are too short to evaluate the model data directly, it was mainly used here to evaluate IWP from the other satellite data sets. ISCCP and MSPPS were shown to have comparatively low IWP values. ISCCP shows particularly low values in the tropics, while MSPPS has particularly low values outside the tropics. MODIS and PATMOS-x were in closest agreement with CloudSat in terms of magnitude and spatial distribution, with MODIS being the best of the two. As PATMOS-x extends over more than 25 years and is in fairly close agreement with CloudSat, it was chosen as the reference data set for the model evaluation. In general there are large discrepancies between the individual climate models, and all of the models show problems in reproducing the observed spatial distribution of cloud-ice. Comparisons consistently showed that ECHAM-5 is the GCM from IPCC AR4 closest to satellite observations.

Reaction kinetic model of the surface-mediated formation of PCDD/F from pyrolysis of 2-chlorophenol on a CuP/Silica suface

Energy Technology Data Exchange (ETDEWEB)

Lomnicki, S.; Khachatryan, L.; Dellinger, B. [Louisiana State Univ., Baton Rouge (United States). Dept. of Chemistry

2004-09-15

One of the major challenges in developing predictive models of the surface mediated pollutant formation and fuel combustion is the construction of reliable reaction kinetic mechanisms and models. While the homogeneous, gas-phase chemistry of various light fuels such as hydrogen and methane is relatively well-known large uncertainties exist in the reaction paths of surface mediated reaction mechanisms for even these very simple species. To date, no detailed kinetic consideration of the surface mechanisms of formation of complex organics such as PCDD/F have been developed. In addition to the complexity of the mechanism, a major difficulty is the lack of reaction kinetic parameters (pre-exponential factor and activation energy) of surface reactions, Consequently, numerical studies of the surface-mediated formation of PCDD/F have often been incorporated only a few reactions. We report the development of a numerical multiple-step surface model based on experimental data of surface mediated (5% CuO/SiO2) conversion of 2-monochlorphenol (2-MCP) to PCDD/F under pyrolytic or oxidative conditions. A reaction kinetic model of the catalytic conversion of 2-MCP on the copper oxide catalyst under pyrolytic conditions was developed based on a detailed multistep surface reaction mechanism developed in our laboratory. The performance of the chemical model is assessed by comparing the numerical predictions with experimental measurements. SURFACE CHEMKIN (version 3.7.1) software was used for modeling. Our results confirm the validity of previously published mechanism of the reaction and provides new insight concerning the formation of PCDD/F formation in combustion processes. This model successfully explains the high yields of PCDD/F at low temperatures that cannot be explained using a purely gas-phase mode.

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.

Constraint-Based Local Search for Constrained Optimum Paths Problems

Science.gov (United States)

Pham, Quang Dung; Deville, Yves; van Hentenryck, Pascal

Constrained Optimum Path (COP) problems arise in many real-life applications and are ubiquitous in communication networks. They have been traditionally approached by dedicated algorithms, which are often hard to extend with side constraints and to apply widely. This paper proposes a constraint-based local search (CBLS) framework for COP applications, bringing the compositionality, reuse, and extensibility at the core of CBLS and CP systems. The modeling contribution is the ability to express compositional models for various COP applications at a high level of abstraction, while cleanly separating the model and the search procedure. The main technical contribution is a connected neighborhood based on rooted spanning trees to find high-quality solutions to COP problems. The framework, implemented in COMET, is applied to Resource Constrained Shortest Path (RCSP) problems (with and without side constraints) and to the edge-disjoint paths problem (EDP). Computational results show the potential significance of the approach.

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

Science.gov (United States)

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

2016-12-01

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

Explaining Technology Integration in K-12 Classrooms: A Multilevel Path Analysis Model

Science.gov (United States)

Liu, Feng; Ritzhaupt, Albert D.; Dawson, Kara; Barron, Ann E.

2017-01-01

The purpose of this research was to design and test a model of classroom technology integration in the context of K-12 schools. The proposed multilevel path analysis model includes teacher, contextual, and school related variables on a teacher's use of technology and confidence and comfort using technology as mediators of classroom technology…

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.)

The Best Path Analysis in Military Highway Transport Based on DEA and Multiobjective Fuzzy Decision-Making

Directory of Open Access Journals (Sweden)

Wu Juan

2014-01-01

Full Text Available Military transport path selection directly affects the transport speed, efficiency, and safety. To a certain degree, the results of the path selection determine success or failure of the war situation. The purpose of this paper is to propose a model based on DEA (data envelopment analysis and multiobjective fuzzy decision-making for path selection. The path decision set is established according to a search algorithm based on overlapping section punishment. Considering the influence of various fuzzy factors, the model of optimal path is constructed based on DEA and multitarget fuzzy decision-making theory, where travel time, transport risk, quick response capability, and transport cost constitute the evaluation target set. A reasonable path set can be calculated and sorted according to the comprehensive scores of the paths. The numerical results show that the model and the related algorithms are effective for path selection of military transport.

SPTH3: subroutine for finding shortest sabotage paths

International Nuclear Information System (INIS)

Hulme, B.L.; Holdridge, D.B.

1977-07-01

This document explains how to construct a sabotage graph which models any fixed-site facility and how to use the subroutine SPTH3 to find shortest paths in the graph. The shortest sabotage paths represent physical routes through the site which would allow an adversary to take advantage of the greatest weaknesses in the system of barriers and alarms. The subroutine SPTH3 is a tool with which safeguards designers and analysts can study the relative effects of design changes on the adversary routing problem. In addition to showing how to use SPTH3, this report discusses the methods used to find shortest paths and several implementation details which cause SPTH3 to be extremely efficient

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...

Catalytic Upgrading of Bio-Oil by Reacting with Olefins and Alcohols over Solid Acids: Reaction Paths via Model Compound Studies

Directory of Open Access Journals (Sweden)

Qingwen Wang

2013-03-01

Full Text Available Catalytic refining of bio-oil by reacting with olefin/alcohol over solid acids can convert bio-oil to oxygen-containing fuels. Reactivities of groups of compounds typically present in bio-oil with 1-octene (or 1-butanol were studied at 120 °C/3 h over Dowex50WX2, Amberlyst15, Amberlyst36, silica sulfuric acid (SSA and Cs2.5H0.5PW12O40 supported on K10 clay (Cs2.5/K10, 30 wt. %. These compounds include phenol, water, acetic acid, acetaldehyde, hydroxyacetone, d-glucose and 2-hydroxymethylfuran. Mechanisms for the overall conversions were proposed. Other olefins (1,7-octadiene, cyclohexene, and 2,4,4-trimethylpentene and alcohols (iso-butanol with different activities were also investigated. All the olefins and alcohols used were effective but produced varying product selectivities. A complex model bio-oil, synthesized by mixing all the above-stated model compounds, was refined under similar conditions to test the catalyst’s activity. SSA shows the highest hydrothermal stability. Cs2.5/K10 lost most of its activity. A global reaction pathway is outlined. Simultaneous and competing esterification, etherfication, acetal formation, hydration, isomerization and other equilibria were involved. Synergistic interactions among reactants and products were determined. Acid-catalyzed olefin hydration removed water and drove the esterification and acetal formation equilibria toward ester and acetal products.

Constraining statistical-model parameters using fusion and spallation reactions

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Charity Robert J.

2011-10-01

Full Text Available The de-excitation of compound nuclei has been successfully described for several decades by means of statistical models. However, such models involve a large number of free parameters and ingredients that are often underconstrained by experimental data. We show how the degeneracy of the model ingredients can be partially lifted by studying different entrance channels for de-excitation, which populate different regions of the parameter space of the compound nucleus. Fusion reactions, in particular, play an important role in this strategy because they fix three out of four of the compound-nucleus parameters (mass, charge and total excitation energy. The present work focuses on fission and intermediate-mass-fragment emission cross sections. We prove how equivalent parameter sets for fusion-fission reactions can be resolved using another entrance channel, namely spallation reactions. Intermediate-mass-fragment emission can be constrained in a similar way. An interpretation of the best-fit IMF barriers in terms of the Wigner energies of the nascent fragments is discussed.

Monte Carlo evaluation of path integral for the nuclear shell model

International Nuclear Information System (INIS)

Lang, G.H.

1993-01-01

The authors present a path-integral formulation of the nuclear shell model using auxillary fields; the path-integral is evaluated by Monte Carlo methods. The method scales favorably with valence-nucleon number and shell-model basis: full-basis calculations are demonstrated up to the rare-earth region, which cannot be treated by other methods. Observables are calculated for the ground state and in a thermal ensemble. Dynamical correlations are obtained, from which strength functions are extracted through the Maximum Entropy method. Examples in the s-d shell, where exact diagonalization can be carried out, compared well with exact results. The open-quotes sign problemclose quotes generic to quantum Monte Carlo calculations is found to be absent in the attractive pairing-plus-multipole interactions. The formulation is general for interacting fermion systems and is well suited for parallel computation. The authors have implemented it on the Intel Touchstone Delta System, achieving better than 99% parallelization

Approximate Model Checking of PCTL Involving Unbounded Path Properties

Science.gov (United States)

Basu, Samik; Ghosh, Arka P.; He, Ru

We study the problem of applying statistical methods for approximate model checking of probabilistic systems against properties encoded as PCTL formulas. Such approximate methods have been proposed primarily to deal with state-space explosion that makes the exact model checking by numerical methods practically infeasible for large systems. However, the existing statistical methods either consider a restricted subset of PCTL, specifically, the subset that can only express bounded until properties; or rely on user-specified finite bound on the sample path length. We propose a new method that does not have such restrictions and can be effectively used to reason about unbounded until properties. We approximate probabilistic characteristics of an unbounded until property by that of a bounded until property for a suitably chosen value of the bound. In essence, our method is a two-phase process: (a) the first phase is concerned with identifying the bound k 0; (b) the second phase computes the probability of satisfying the k 0-bounded until property as an estimate for the probability of satisfying the corresponding unbounded until property. In both phases, it is sufficient to verify bounded until properties which can be effectively done using existing statistical techniques. We prove the correctness of our technique and present its prototype implementations. We empirically show the practical applicability of our method by considering different case studies including a simple infinite-state model, and large finite-state models such as IPv4 zeroconf protocol and dining philosopher protocol modeled as Discrete Time Markov chains.

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

Science.gov (United States)

Walters, Daniel; Stringer, Simon; Rolls, Edmund

2013-01-01

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

Serpentinization reaction pathways: implications for modeling approach

Energy Technology Data Exchange (ETDEWEB)

Janecky, D.R.

1986-01-01

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

Comparative Analysis of Clinical Samples Showing Weak Serum Reaction on AutoVue System Causing ABO Blood Typing Discrepancies.

Science.gov (United States)

Jo, Su Yeon; Lee, Ju Mi; Kim, Hye Lim; Sin, Kyeong Hwa; Lee, Hyeon Ji; Chang, Chulhun Ludgerus; Kim, Hyung Hoi

2017-03-01

ABO blood typing in pre-transfusion testing is a major component of the high workload in blood banks that therefore requires automation. We often experienced discrepant results from an automated system, especially weak serum reactions. We evaluated the discrepant results by the reference manual method to confirm ABO blood typing. In total, 13,113 blood samples were tested with the AutoVue system; all samples were run in parallel with the reference manual method according to the laboratory protocol. The AutoVue system confirmed ABO blood typing of 12,816 samples (97.7%), and these results were concordant with those of the manual method. The remaining 297 samples (2.3%) showed discrepant results in the AutoVue system and were confirmed by the manual method. The discrepant results involved weak serum reactions (serum reactions, samples from patients who had received stem cell transplants, ABO subgroups, and specific system error messages. Among the 98 samples showing ≤1+ reaction grade in the AutoVue system, 70 samples (71.4%) showed a normal serum reaction (≥2+ reaction grade) with the manual method, and 28 samples (28.6%) showed weak serum reaction in both methods. ABO blood tying of 97.7% samples could be confirmed by the AutoVue system and a small proportion (2.3%) needed to be re-evaluated by the manual method. Samples with a 2+ reaction grade in serum typing do not need to be evaluated manually, while those with ≤1+ reaction grade do.

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

Science.gov (United States)

Baek, Jieun; Choi, Yosoon

2017-04-01

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

Modelling cointegration and Granger causality network to detect long-term equilibrium and diffusion paths in the financial system.

Science.gov (United States)

Gao, Xiangyun; Huang, Shupei; Sun, Xiaoqi; Hao, Xiaoqing; An, Feng

2018-03-01

Microscopic factors are the basis of macroscopic phenomena. We proposed a network analysis paradigm to study the macroscopic financial system from a microstructure perspective. We built the cointegration network model and the Granger causality network model based on econometrics and complex network theory and chose stock price time series of the real estate industry and its upstream and downstream industries as empirical sample data. Then, we analysed the cointegration network for understanding the steady long-term equilibrium relationships and analysed the Granger causality network for identifying the diffusion paths of the potential risks in the system. The results showed that the influence from a few key stocks can spread conveniently in the system. The cointegration network and Granger causality network are helpful to detect the diffusion path between the industries. We can also identify and intervene in the transmission medium to curb risk diffusion.

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.

A path integral approach to the Hodgkin-Huxley model

Science.gov (United States)

Baravalle, Roman; Rosso, Osvaldo A.; Montani, Fernando

2017-11-01

To understand how single neurons process sensory information, it is necessary to develop suitable stochastic models to describe the response variability of the recorded spike trains. Spikes in a given neuron are produced by the synergistic action of sodium and potassium of the voltage-dependent channels that open or close the gates. Hodgkin and Huxley (HH) equations describe the ionic mechanisms underlying the initiation and propagation of action potentials, through a set of nonlinear ordinary differential equations that approximate the electrical characteristics of the excitable cell. Path integral provides an adequate approach to compute quantities such as transition probabilities, and any stochastic system can be expressed in terms of this methodology. We use the technique of path integrals to determine the analytical solution driven by a non-Gaussian colored noise when considering the HH equations as a stochastic system. The different neuronal dynamics are investigated by estimating the path integral solutions driven by a non-Gaussian colored noise q. More specifically we take into account the correlational structures of the complex neuronal signals not just by estimating the transition probability associated to the Gaussian approach of the stochastic HH equations, but instead considering much more subtle processes accounting for the non-Gaussian noise that could be induced by the surrounding neural network and by feedforward correlations. This allows us to investigate the underlying dynamics of the neural system when different scenarios of noise correlations are considered.

Energy-Aware Path Planning for UAS Persistent Sampling and Surveillance

Science.gov (United States)

Shaw-Cortez, Wenceslao

The focus of this work is to develop an energy-aware path planning algorithm that maximizes UAS endurance, while performing sampling and surveillance missions in a known, stationary wind environment. The energy-aware aspect is specifically tailored to extract energy from the wind to reduce thrust use, thereby increasing aircraft endurance. Wind energy extraction is performed by static soaring and dynamic soaring. Static soaring involves using upward wind currents to increase altitude and potential energy. Dynamic soaring involves taking advantage of wind gradients to exchange potential and kinetic energy. The path planning algorithm developed in this work uses optimization to combine these soaring trajectories with the overarching sampling and surveillance mission. The path planning algorithm uses a simplified aircraft model to tractably optimize soaring trajectories. This aircraft model is presented and along with the derivation of the equations of motion. A nonlinear program is used to create the soaring trajectories based on a given optimization problem. This optimization problem is defined using a heuristic decision tree, which defines appropriate problems given a sampling and surveillance mission and a wind model. Simulations are performed to assess the path planning algorithm. The results are used to identify properties of soaring trajectories as well as to determine what wind conditions support minimal thrust soaring. Additional results show how the path planning algorithm can be tuned between maximizing aircraft endurance and performing the sampling and surveillance mission. A means of trajectory stitching is demonstrated to show how the periodic soaring segments can be combined together to provide a full solution to an infinite/long horizon problem.

Reduction of chemical reaction models

Science.gov (United States)

Frenklach, Michael

1991-01-01

An attempt is made to reconcile the different terminologies pertaining to reduction of chemical reaction models. The approaches considered include global modeling, response modeling, detailed reduction, chemical lumping, and statistical lumping. The advantages and drawbacks of each of these methods are pointed out.

The strain path dependence of plastic deformation response of AA5754: Experiment and modeling

International Nuclear Information System (INIS)

Pham, Minh-Son; Hu, Lin; Iadicola, Mark; Creuziger, Adam; Rollett, Anthony D.

2013-01-01

This work presents modeling of experiments on a balanced biaxial (BB) pre-strained AA5754 alloy, subsequently reloaded uniaxially along the rolling direction and transverse direction. The material exhibits a complex plastic deformation response during the change in strain path due to 1) crystallographic texture, 2) aging (interactions between dislocations and Mg atoms) and 3) recovery (annihilation and re-arrangement of dislocations). With a BB prestrain of about 5 %, the aging process is dominant, and the yield strength for uniaxially deformed samples is observed to be higher than the flow stress during BB straining. The strain hardening rate after changing path is, however, lower than that for pre-straining. Higher degrees of pre-straining make the dynamic recovery more active. The dynamic recovery at higher strain levels compensates for the aging effect, and results in: 1) a reduction of the yield strength, and 2) an increase in the hardening rate of re-strained specimens along other directions. The yield strength of deformed samples is further reduced if these samples are left at room temperature to let static recovery occur. The synergistic influences of texture condition, aging and recovery processes on the material response make the modeling of strain path dependence of mechanical behavior of AA5754 challenging. In this study, the influence of crystallographic texture is taken into account by incorporating the latent hardening into a visco-plastic self-consistent model. Different strengths of dislocation glide interaction models in 24 slip systems are used to represent the latent hardening. Moreover, the aging and recovery effects are also included into the latent hardening model by considering strong interactions between dislocations and dissolved atom Mg and the microstructural evolution. These microstructural considerations provide a powerful capability to successfully describe the strain path dependence of plastic deformation behavior of AA5754

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

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.

Energy modelling with SOPKA-E for the energy paths of the Commission of Inquiry on ''Future nuclear energy policy''

International Nuclear Information System (INIS)

Faude, D.

1983-03-01

The Commission of Inquiry on ''Future nuclear energy policy'' of the 8th Deutscher Bundestag has examined the question of the longterm exploitation of nuclear energy in the Federal Republic of Germany within a more general framework of energy policy and, for this purpose, created the concept of energy paths. To calculate these energy paths, the SOPKA-E simulation model has been developed and applied at the Karlsruhe Nuclear Research Center. In Chapter 2, the central part of this report, the form and contents of path modeling are described in detail. To help readers understand the energy paths concept, the general background of energy policy in the seventies, which gave rise to the contents of the energy paths, is outlined in a survey article in Chapter 1. Chapter 3 is a description of the energy projections contained in the joint expert opinion on the third updated version of the Energy Program in the light of the energy paths. In Chapter 4 some approaches - albeit fragmentary - are outlined which have been adopted by the Commission of Inquiry of the 9th Deutscher Bundestag in adapting energy paths to the present situation. The presentation in this report of the model computations with SOPKA-E is meant to be a documentation. (orig./UA) [de

Modeling of uncertainties in biochemical reactions.

Science.gov (United States)

Mišković, Ljubiša; Hatzimanikatis, Vassily

2011-02-01

Mathematical modeling is an indispensable tool for research and development in biotechnology and bioengineering. The formulation of kinetic models of biochemical networks depends on knowledge of the kinetic properties of the enzymes of the individual reactions. However, kinetic data acquired from experimental observations bring along uncertainties due to various experimental conditions and measurement methods. In this contribution, we propose a novel way to model the uncertainty in the enzyme kinetics and to predict quantitatively the responses of metabolic reactions to the changes in enzyme activities under uncertainty. The proposed methodology accounts explicitly for mechanistic properties of enzymes and physico-chemical and thermodynamic constraints, and is based on formalism from systems theory and metabolic control analysis. We achieve this by observing that kinetic responses of metabolic reactions depend: (i) on the distribution of the enzymes among their free form and all reactive states; (ii) on the equilibrium displacements of the overall reaction and that of the individual enzymatic steps; and (iii) on the net fluxes through the enzyme. Relying on this observation, we develop a novel, efficient Monte Carlo sampling procedure to generate all states within a metabolic reaction that satisfy imposed constrains. Thus, we derive the statistics of the expected responses of the metabolic reactions to changes in enzyme levels and activities, in the levels of metabolites, and in the values of the kinetic parameters. We present aspects of the proposed framework through an example of the fundamental three-step reversible enzymatic reaction mechanism. We demonstrate that the equilibrium displacements of the individual enzymatic steps have an important influence on kinetic responses of the enzyme. Furthermore, we derive the conditions that must be satisfied by a reversible three-step enzymatic reaction operating far away from the equilibrium in order to respond to

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

Analysis of explicit model predictive control for path-following control.

Science.gov (United States)

Lee, Junho; Chang, Hyuk-Jun

2018-01-01

In this paper, explicit Model Predictive Control(MPC) is employed for automated lane-keeping systems. MPC has been regarded as the key to handle such constrained systems. However, the massive computational complexity of MPC, which employs online optimization, has been a major drawback that limits the range of its target application to relatively small and/or slow problems. Explicit MPC can reduce this computational burden using a multi-parametric quadratic programming technique(mp-QP). The control objective is to derive an optimal front steering wheel angle at each sampling time so that autonomous vehicles travel along desired paths, including straight, circular, and clothoid parts, at high entry speeds. In terms of the design of the proposed controller, a method of choosing weighting matrices in an optimization problem and the range of horizons for path-following control are described through simulations. For the verification of the proposed controller, simulation results obtained using other control methods such as MPC, Linear-Quadratic Regulator(LQR), and driver model are employed, and CarSim, which reflects the features of a vehicle more realistically than MATLAB/Simulink, is used for reliable demonstration.

Analysis of explicit model predictive control for path-following control

Science.gov (United States)

2018-01-01

In this paper, explicit Model Predictive Control(MPC) is employed for automated lane-keeping systems. MPC has been regarded as the key to handle such constrained systems. However, the massive computational complexity of MPC, which employs online optimization, has been a major drawback that limits the range of its target application to relatively small and/or slow problems. Explicit MPC can reduce this computational burden using a multi-parametric quadratic programming technique(mp-QP). The control objective is to derive an optimal front steering wheel angle at each sampling time so that autonomous vehicles travel along desired paths, including straight, circular, and clothoid parts, at high entry speeds. In terms of the design of the proposed controller, a method of choosing weighting matrices in an optimization problem and the range of horizons for path-following control are described through simulations. For the verification of the proposed controller, simulation results obtained using other control methods such as MPC, Linear-Quadratic Regulator(LQR), and driver model are employed, and CarSim, which reflects the features of a vehicle more realistically than MATLAB/Simulink, is used for reliable demonstration. PMID:29534080

Model Experiment of Thermal Runaway Reactions Using the Aluminum-Hydrochloric Acid Reaction

Science.gov (United States)

Kitabayashi, Suguru; Nakano, Masayoshi; Nishikawa, Kazuyuki; Koga, Nobuyoshi

2016-01-01

A laboratory exercise for the education of students about thermal runaway reactions based on the reaction between aluminum and hydrochloric acid as a model reaction is proposed. In the introductory part of the exercise, the induction period and subsequent thermal runaway behavior are evaluated via a simple observation of hydrogen gas evolution and…

Noise-and delay-induced phase transitions of the dimer–monomer surface reaction model

International Nuclear Information System (INIS)

Zeng Chunhua; Wang Hua

2012-01-01

Highlights: ► We study the dimer–monomer surface reaction model. ► We show that noise induces first-order irreversible phase transition (IPT). ► Combination of noise and time-delayed feedback induce first- and second-order IPT. ► First- and second-order IPT is viewed as noise-and delay-induced phase transitions. - Abstract: The effects of noise and time-delayed feedback in the dimer–monomer (DM) surface reaction model are investigated. Applying small delay approximation, we construct a stochastic delayed differential equation and its Fokker–Planck equation to describe the state evolution of the DM reaction model. We show that the noise can only induce first-order irreversible phase transition (IPT) characteristic of the DM model, however the combination of the noise and time-delayed feedback can simultaneously induce first- and second-order IPT characteristics of the DM model. Therefore, it is shown that the well-known first- and second-order IPT characteristics of the DM model may be viewed as noise-and delay-induced phase transitions.

Autonomous path planning solution for industrial robot manipulator using backpropagation algorithm

Directory of Open Access Journals (Sweden)

PeiJiang Yuan

2015-12-01

Full Text Available Here, we propose an autonomous path planning solution using backpropagation algorithm. The mechanism of movement used by humans in controlling their arms is analyzed and then applied to control a robot manipulator. Autonomous path planning solution is a numerical method. The model of industrial robot manipulator used in this article is a KUKA KR 210 R2700 EXTRA robot. In order to show the performance of the autonomous path planning solution, an experiment validation of path tracking is provided. Experiment validation consists of implementation of the autonomous path planning solution and the control of physical robot. The process of converging to target solution is provided. The mean absolute error of position for tool center point is also analyzed. Comparison between autonomous path planning solution and the numerical methods based on Newton–Raphson algorithm is provided to demonstrate the efficiency and accuracy of the autonomous path planning solution.

Reaction mixtures formed by nitrite and selected sulfa-drugs showed mutagenicity in acidic medium

Directory of Open Access Journals (Sweden)

Claudia Trossero

2009-01-01

Full Text Available Nitrite, which is present in preserved meat and can be produced in the oral cavity by reduction of nitrate taken from vegetables, could react in stomach with nitrosatable drugs, giving genotoxic-carcinogenic N-nitroso compounds (NOC. The mutagenicity of reaction mixtures formed by sodium nitrite and selected sulfa-drugs (sulfathiazole, HST; phtalylsulfathiazole, PhST; complex Co(II-sulfathiazole, Co(II-ST in acidic medium was evaluated using the Salmonella typhimurium reverse mutation assay (Ames test, with TA98 and TA 100 strains. The reactions were carried out at room temperature, with a mole ratio [nitrite]/[sulfa-drug] > 1. The three reaction mixtures showed mutagenic effects in the considered range.

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

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.

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.

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

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.

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)

Computer-Aided Modelling of Short-Path Evaporation for Chemical Product Purification, Analysis and Design

DEFF Research Database (Denmark)

Sales-Cruz, Alfonso Mauricio; Gani, Rafiqul

2006-01-01

method, suitable for separation and purification of thermally unstable materials whose design and analysis can be efficiently performed through reliable model-based techniques. This paper presents a generalized model for short-path evaporation and highlights its development, implementation and solution...

Modeling of Reaction Calorimeter

OpenAIRE

Farzad, Reza

2014-01-01

The purpose of this project was to model the reaction calorimeter in order to calculate the heat of absorption which is the most important parameter in this work. Reaction calorimeter is an apparatus which is used in measuring the heat of absorption of CO2 as well as the total pressure in vapor phase based on vapor-liquid equilibrium state. Mixture of monoethanolamine (MEA) and water was used as a solvent to absorb the CO2.Project was divided in to three parts in order to make the programming...

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

Capture reactions on C-14 in nonstandard big bang nucleosynthesis

Science.gov (United States)

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

1990-01-01

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

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

International Nuclear Information System (INIS)

Dymarz, R.; Kohmura, T.

1983-01-01

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

Dynamic Path Exploration on Mobile Devices

KAUST Repository

Birsak, Michael

2017-03-31

We present a novel framework for visualizing routes on mobile devices. Our framework is suitable for helping users explore their environment. First, given a starting point and a maximum route length, the system retrieves nearby points of interest (POIs). Second, we automatically compute an attractive walking path through the environment trying to pass by as many highly ranked POIs as possible. Third, we automatically compute a route visualization that shows the current user position, POI locations via pins, and detail lenses for more information about the POIs. The visualization is an animation of an orthographic map view that follows the current user position. We propose an optimization based on a binary integer program (BIP) that models multiple requirements for an effective placement of detail lenses. We show that our path computation method outperforms recently proposed methods and we evaluate the overall impact of our framework in two user studies.

Rigorous Multicomponent Reactive Separations Modelling: Complete Consideration of Reaction-Diffusion Phenomena

International Nuclear Information System (INIS)

Ahmadi, A.; Meyer, M.; Rouzineau, D.; Prevost, M.; Alix, P.; Laloue, N.

2010-01-01

This paper gives the first step of the development of a rigorous multicomponent reactive separation model. Such a model is highly essential to further the optimization of acid gases removal plants (CO 2 capture, gas treating, etc.) in terms of size and energy consumption, since chemical solvents are conventionally used. Firstly, two main modelling approaches are presented: the equilibrium-based and the rate-based approaches. Secondly, an extended rate-based model with rigorous modelling methodology for diffusion-reaction phenomena is proposed. The film theory and the generalized Maxwell-Stefan equations are used in order to characterize multicomponent interactions. The complete chain of chemical reactions is taken into account. The reactions can be kinetically controlled or at chemical equilibrium, and they are considered for both liquid film and liquid bulk. Thirdly, the method of numerical resolution is described. Coupling the generalized Maxwell-Stefan equations with chemical equilibrium equations leads to a highly non-linear Differential-Algebraic Equations system known as DAE index 3. The set of equations is discretized with finite-differences as its integration by Gear method is complex. The resulting algebraic system is resolved by the Newton- Raphson method. Finally, the present model and the associated methods of numerical resolution are validated for the example of esterification of methanol. This archetype non-electrolytic system permits an interesting analysis of reaction impact on mass transfer, especially near the phase interface. The numerical resolution of the model by Newton-Raphson method gives good results in terms of calculation time and convergence. The simulations show that the impact of reactions at chemical equilibrium and that of kinetically controlled reactions with high kinetics on mass transfer is relatively similar. Moreover, the Fick's law is less adapted for multicomponent mixtures where some abnormalities such as counter

Projects Delay Factors of Saudi Arabia Construction Industry Using PLS-SEM Path Modelling Approach

Directory of Open Access Journals (Sweden)

Abdul Rahman Ismail

2016-01-01

Full Text Available This paper presents the development of PLS-SEM Path Model of delay factors of Saudi Arabia construction industry focussing on Mecca City. The model was developed and assessed using SmartPLS v3.0 software and it consists of 37 factors/manifests in 7 groups/independent variables and one dependent variable which is delay of the construction projects. The model was rigorously assessed at measurement and structural components and the outcomes found that the model has achieved the required threshold values. At structural level of the model, among the seven groups, the client and consultant group has the highest impact on construction delay with path coefficient β-value of 0.452 and the project management and contract administration group is having the least impact to the construction delay with β-value of 0.016. The overall model has moderate explaining power ability with R2 value of 0.197 for Saudi Arabia construction industry representation. This model will able to assist practitioners in Mecca city to pay more attention in risk analysis for potential construction delay.

Path analysis of risk factors leading to premature birth.

Science.gov (United States)

Fields, S J; Livshits, G; Sirotta, L; Merlob, P

1996-01-01

The present study tested whether various sociodemographic, anthropometric, behavioral, and medical/physiological factors act in a direct or indirect manner on the risk of prematurity using path analysis on a sample of Israeli births. The path model shows that medical complications, primarily toxemia, chorioammionitis, and a previous low birth weight delivery directly and significantly act on the risk of prematurity as do low maternal pregnancy weight gain and ethnicity. Other medical complications, including chronic hypertension, preclampsia, and placental abruption, although significantly correlated with prematurity, act indirectly on prematurity through toxemia. The model further shows that the commonly accepted sociodemographic, anthropometric, and behavioral risk factors act by modifying the development of medical complications that lead to prematurity as opposed to having a direct effect on premature delivery. © 1996 Wiley-Liss, Inc. Copyright © 1996 Wiley-Liss, Inc.

Contribution to the modelling of gas-solid reactions and reactors; Contribution a la modelisation des reactions et des reacteurs gaz-solide

Energy Technology Data Exchange (ETDEWEB)

Patisson, F

2005-09-15

Gas-solid reactions control a great number of major industrial processes involving matter transformation. This dissertation aims at showing that mathematical modelling is a useful tool for both understanding phenomena and optimising processes. First, the physical processes associated with a gas-solid reaction are presented in detail for a single particle, together with the corresponding available kinetic grain models. A second part is devoted to the modelling of multiparticle reactors. Different approaches, notably for coupling grain models and reactor models, are illustrated through various case studies: coal pyrolysis in a rotary kiln, production of uranium tetrafluoride in a moving bed furnace, on-grate incineration of municipal solid wastes, thermogravimetric apparatus, nuclear fuel making, steel-making electric arc furnace. (author)

Mean free path dependent phonon contributions to interfacial thermal conductance

Energy Technology Data Exchange (ETDEWEB)

Tao, Yi; Liu, Chenhan; Chen, Weiyu; Cai, Shuang; Chen, Chen; Wei, Zhiyong; Bi, Kedong; Yang, Juekuan; Chen, Yunfei, E-mail: yunfeichen@seu.edu.cn

2017-06-15

Interfacial thermal conductance as an accumulation function of the phonon mean free path is rigorously derived from the thermal conductivity accumulation function. Based on our theoretical model, the interfacial thermal conductance accumulation function between Si/Ge is calculated. The results show that the range of mean free paths (MFPs) for phonons contributing to the interfacial thermal conductance is far narrower than that for phonons contributing to the thermal conductivity. The interfacial thermal conductance is mainly contributed by phonons with shorter MFPs, and the size effects can be observed only for an interface constructed by nanostructures with film thicknesses smaller than the MFPs of those phonons mainly contributing to the interfacial thermal conductance. This is why most experimental measurements cannot detect size effects on interfacial thermal conductance. A molecular dynamics simulation is employed to verify our proposed model. - Highlights: • A model to account for the interfacial thermal conductance as an accumulation function of phonon mean free path is proposed; • The model predicts that the range of mean free paths (MFPs) for phonons contributing to the interfacial thermal conductance is far narrower than that contributing to the thermal conductivity; • This model can be conveniently implemented to estimate the size effects on the interfacial thermal conductance for the interfaces formed by a nanostructure contacting a substrate.

Modelling of structural effects on chemical reactions in turbulent flows

Energy Technology Data Exchange (ETDEWEB)

Gammelsaeter, H.R.

1997-12-31

Turbulence-chemistry interactions are analysed using algebraic moment closure for the chemical reaction term. The coupling between turbulence and chemical length and time scales generate a complex interaction process. This interaction process is called structural effects in this work. The structural effects are shown to take place on all scales between the largest scale of turbulence and the scales of the molecular motions. The set of equations describing turbulent correlations involved in turbulent reacting flows are derived. Interactions are shown schematically using interaction charts. Algebraic equations for the turbulent correlations in the reaction rate are given using the interaction charts to include the most significant couplings. In the frame of fundamental combustion physics, the structural effects appearing on the small scales of turbulence are proposed modelled using a discrete spectrum of turbulent scales. The well-known problem of averaging the Arrhenius law, the specific reaction rate, is proposed solved using a presumed single variable probability density function and a sub scale model for the reaction volume. Although some uncertainties are expected, the principles are addressed. Fast chemistry modelling is shown to be consistent in the frame of algebraic moment closure when the turbulence-chemistry interaction is accounted for in the turbulent diffusion. The modelling proposed in this thesis is compared with experimental data for an laboratory methane flame and advanced probability density function modelling. The results show promising features. Finally it is shown a comparison with full scale measurements for an industrial burner. All features of the burner are captured with the model. 41 refs., 33 figs.

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.

Prediction of adverse drug reactions using decision tree modeling.

Science.gov (United States)

Hammann, F; Gutmann, H; Vogt, N; Helma, C; Drewe, J

2010-07-01

Drug safety is of great importance to public health. The detrimental effects of drugs not only limit their application but also cause suffering in individual patients and evoke distrust of pharmacotherapy. For the purpose of identifying drugs that could be suspected of causing adverse reactions, we present a structure-activity relationship analysis of adverse drug reactions (ADRs) in the central nervous system (CNS), liver, and kidney, and also of allergic reactions, for a broad variety of drugs (n = 507) from the Swiss drug registry. Using decision tree induction, a machine learning method, we determined the chemical, physical, and structural properties of compounds that predispose them to causing ADRs. The models had high predictive accuracies (78.9-90.2%) for allergic, renal, CNS, and hepatic ADRs. We show the feasibility of predicting complex end-organ effects using simple models that involve no expensive computations and that can be used (i) in the selection of the compound during the drug discovery stage, (ii) to understand how drugs interact with the target organ systems, and (iii) for generating alerts in postmarketing drug surveillance and pharmacovigilance.

Spur Reaction Model of Positronium Formation

DEFF Research Database (Denmark)

Mogensen, O. E.

1974-01-01

A new model of positronium (Ps) formation is proposed. Positronium is assumed to be formed by a reaction between a positron and an electron in the positron spur. Ps formation must compete with electron‐ion recombination and electron or positron reactions with solvent molecules and scavenger...

Directed paths in a layered environment

International Nuclear Information System (INIS)

Alvarez, J; Janse van Rensburg, E J

2008-01-01

A polymer in a layered environment is modeled as a directed path in a layered square lattice composed of alternating A-layers of width w a and B-layers of width w b . In this paper we consider general cases of this model, where edges in the path interact with the layers, and vertices in the path interact with interfaces between adjacent layers. The phase diagram exhibits different regimes. In particular, we found that the path may be localized to one layer, be adsorbed on an interface between two layers or be delocalized across layers. We examine special aspects of the model in detail: the asymptotic regimes of the models are examined, and entropic forces on the interfaces are determined. We focus on several different cases, including models with layers of equal or similar width. More general models of layers with different but finite widths, or with one layer of infinite width, are also examined in detail. Several of these models exhibit phase behavior which relate to well-studied polymer phase behavior such as adsorption at an impenetrable wall, pinning at an interface between two immiscible solvents, steric stabilization of colloidal particles and sensitized flocculation of colloidal particles by polymers

Path Loss, Shadow Fading, and Line-Of-Sight Probability Models for 5G Urban Macro-Cellular Scenarios

DEFF Research Database (Denmark)

Sun, Shu; Thomas, Timothy; Rappaport, Theodore S.

2015-01-01

This paper presents key parameters including the line-of-sight (LOS) probability, large-scale path loss, and shadow fading models for the design of future fifth generation (5G) wireless communication systems in urban macro-cellular (UMa) scenarios, using the data obtained from propagation...... measurements in Austin, US, and Aalborg, Denmark, at 2, 10, 18, and 38 GHz. A comparison of different LOS probability models is performed for the Aalborg environment. Both single-slope and dual-slope omnidirectional path loss models are investigated to analyze and contrast their root-mean-square (RMS) errors...

Evolutionistic or revolutionary paths? A PACS maturity model for strategic situational planning.

Science.gov (United States)

van de Wetering, Rogier; Batenburg, Ronald; Lederman, Reeva

2010-07-01

While many hospitals are re-evaluating their current Picture Archiving and Communication System (PACS), few have a mature strategy for PACS deployment. Furthermore, strategies for implementation, strategic and situational planning methods for the evolution of PACS maturity are scarce in the scientific literature. Consequently, in this paper we propose a strategic planning method for PACS deployment. This method builds upon a PACS maturity model (PMM), based on the elaboration of the strategic alignment concept and the maturity growth path concept previously developed in the PACS domain. First, we review the literature on strategic planning for information systems and information technology and PACS maturity. Secondly, the PMM is extended by applying four different strategic perspectives of the Strategic Alignment Framework whereupon two types of growth paths (evolutionistic and revolutionary) are applied that focus on a roadmap for PMM. This roadmap builds a path to get from one level of maturity and evolve to the next. An extended method for PACS strategic planning is developed. This method defines eight distinctive strategies for PACS strategic situational planning that allow decision-makers in hospitals to decide which approach best suits their hospitals' current situation and future ambition and what in principle is needed to evolve through the different maturity levels. The proposed method allows hospitals to strategically plan for PACS maturation. It is situational in that the required investments and activities depend on the alignment between the hospital strategy and the selected growth path. The inclusion of both strategic alignment and maturity growth path concepts make the planning method rigorous, and provide a framework for further empirical research and clinical practice.

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.

Image-based path planning for automated virtual colonoscopy navigation

Science.gov (United States)

Hong, Wei

2008-03-01

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

Origin of path independence between cumulative CO2 emissions and global warming

Science.gov (United States)

Seshadri, Ashwin K.

2017-11-01

Observations and GCMs exhibit approximate proportionality between cumulative carbon dioxide (CO2) emissions and global warming. Here we identify sufficient conditions for the relationship between cumulative CO2 emissions and global warming to be independent of the path of CO2 emissions; referred to as "path independence". Our starting point is a closed form expression for global warming in a two-box energy balance model (EBM), which depends explicitly on cumulative emissions, airborne fraction and time. Path independence requires that this function can be approximated as depending on cumulative emissions alone. We show that path independence arises from weak constraints, occurring if the timescale for changes in cumulative emissions (equal to ratio between cumulative emissions and emissions rate) is small compared to the timescale for changes in airborne fraction (which depends on CO2 uptake), and also small relative to a derived climate model parameter called the damping-timescale, which is related to the rate at which deep-ocean warming affects global warming. Effects of uncertainties in the climate model and carbon cycle are examined. Large deep-ocean heat capacity in the Earth system is not necessary for path independence, which appears resilient to climate modeling uncertainties. However long time-constants in the Earth system carbon cycle are essential, ensuring that airborne fraction changes slowly with timescale much longer than the timescale for changes in cumulative emissions. Therefore path independence between cumulative emissions and warming cannot arise for short-lived greenhouse gases.

A hybrid metaheuristic DE/CS algorithm for UCAV three-dimension path planning.

Science.gov (United States)

Wang, Gaige; Guo, Lihong; Duan, Hong; Wang, Heqi; Liu, Luo; Shao, Mingzhen

2012-01-01

Three-dimension path planning for uninhabited combat air vehicle (UCAV) is a complicated high-dimension optimization problem, which primarily centralizes on optimizing the flight route considering the different kinds of constrains under complicated battle field environments. A new hybrid metaheuristic differential evolution (DE) and cuckoo search (CS) algorithm is proposed to solve the UCAV three-dimension path planning problem. DE is applied to optimize the process of selecting cuckoos of the improved CS model during the process of cuckoo updating in nest. The cuckoos can act as an agent in searching the optimal UCAV path. And then, the UCAV can find the safe path by connecting the chosen nodes of the coordinates while avoiding the threat areas and costing minimum fuel. This new approach can accelerate the global convergence speed while preserving the strong robustness of the basic CS. The realization procedure for this hybrid metaheuristic approach DE/CS is also presented. In order to make the optimized UCAV path more feasible, the B-Spline curve is adopted for smoothing the path. To prove the performance of this proposed hybrid metaheuristic method, it is compared with basic CS algorithm. The experiment shows that the proposed approach is more effective and feasible in UCAV three-dimension path planning than the basic CS model.

Using GPS RO L1 data for calibration of the atmospheric path delay model for data reduction of the satellite altimetery observations.

Science.gov (United States)

Petrov, L.

2017-12-01

Processing satellite altimetry data requires the computation of path delayin the neutral atmosphere that is used for correcting ranges. The path delayis computed using numerical weather models and the accuracy of its computationdepends on the accuracy of numerical weather models. Accuracy of numerical modelsof numerical weather models over Antarctica and Greenland where there is a very sparse network of ground stations, is not well known. I used the dataset of GPS RO L1 data, computed predicted path delay for ROobservations using the numerical whether model GEOS-FPIT, formed the differences with observed path delay and used these differences for computationof the corrections to the a priori refractivity profile. These profiles wereused for computing corrections to the a priori zenith path delay. The systematic patter of these corrections are used for de-biasing of the the satellite altimetry results and for characterization of the systematic errorscaused by mismodeling atmosphere.

Path integral representation of Lorentzian spinfoam model, asymptotics and simplicial geometries

International Nuclear Information System (INIS)

Han, Muxin; Krajewski, Thomas

2014-01-01

A new path integral representation of Lorentzian Engle–Pereira–Rovelli–Livine spinfoam model is derived by employing the theory of unitary representation of SL(2,C). The path integral representation is taken as a starting point of semiclassical analysis. The relation between the spinfoam model and classical simplicial geometry is studied via the large-spin asymptotic expansion of the spinfoam amplitude with all spins uniformly large. More precisely, in the large-spin regime, there is an equivalence between the spinfoam critical configuration (with certain nondegeneracy assumption) and a classical Lorentzian simplicial geometry. Such an equivalence relation allows us to classify the spinfoam critical configurations by their geometrical interpretations, via two types of solution-generating maps. The equivalence between spinfoam critical configuration and simplical geometry also allows us to define the notion of globally oriented and time-oriented spinfoam critical configuration. It is shown that only at the globally oriented and time-oriented spinfoam critical configuration, the leading-order contribution of spinfoam large-spin asymptotics gives precisely an exponential of Lorentzian Regge action of General Relativity. At all other (unphysical) critical configurations, spinfoam large-spin asymptotics modifies the Regge action at the leading-order approximation. (paper)

An Empirical Outdoor-to-Indoor Path Loss Model from below 6 GHz to cm-Wave Frequency Bands

DEFF Research Database (Denmark)

Rodriguez Larrad, Ignacio; Nguyen, Huan Cong; Kovács, István Z.

2017-01-01

This letter presents an empirical multi-frequency outdoor-to-indoor path loss model. The model is based on measurements performed on the exact same set of scenarios for different frequency bands ranging from traditional cellular allocations below 6 GHz (0.8, 2, 3.5 and 5.2 GHz), up to cm-wave fre......This letter presents an empirical multi-frequency outdoor-to-indoor path loss model. The model is based on measurements performed on the exact same set of scenarios for different frequency bands ranging from traditional cellular allocations below 6 GHz (0.8, 2, 3.5 and 5.2 GHz), up to cm...

Modelling human behaviours and reactions under dangerous environment

OpenAIRE

Kang, J; Wright, D K; Qin, S F; Zhao, Y

2005-01-01

This paper describes the framework of a real-time simulation system to model human behavior and reactions in dangerous environments. The system utilizes the latest 3D computer animation techniques, combined with artificial intelligence, robotics and psychology, to model human behavior, reactions and decision making under expected/unexpected dangers in real-time in virtual environments. The development of the system includes: classification on the conscious/subconscious behaviors and reactions...

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.

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.

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

International Nuclear Information System (INIS)

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

2003-01-01

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

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.)

Computational comparison of quantum-mechanical models for multistep direct reactions

International Nuclear Information System (INIS)

Koning, A.J.; Akkermans, J.M.

1993-01-01

We have carried out a computational comparison of all existing quantum-mechanical models for multistep direct (MSD) reactions. The various MSD models, including the so-called Feshbach-Kerman-Koonin, Tamura-Udagawa-Lenske and Nishioka-Yoshida-Weidenmueller models, have been implemented in a single computer system. All model calculations thus use the same set of parameters and the same numerical techniques; only one adjustable parameter is employed. The computational results have been compared with experimental energy spectra and angular distributions for several nuclear reactions, namely, 90 Zr(p,p') at 80 MeV, 209 Bi(p,p') at 62 MeV, and 93 Nb(n,n') at 25.7 MeV. In addition, the results have been compared with the Kalbach systematics and with semiclassical exciton model calculations. All quantum MSD models provide a good fit to the experimental data. In addition, they reproduce the systematics very well and are clearly better than semiclassical model calculations. We furthermore show that the calculated predictions do not differ very strongly between the various quantum MSD models, leading to the conclusion that the simplest MSD model (the Feshbach-Kerman-Koonin model) is adequate for the analysis of experimental data

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.

Development of a prediction model of severe reaction in boiled egg challenges.

Science.gov (United States)

Sugiura, Shiro; Matsui, Teruaki; Nakagawa, Tomoko; Sasaki, Kemal; Nakata, Joon; Kando, Naoyuki; Ito, Komei

2016-07-01

We have proposed a new scoring system (Anaphylaxis SCoring Aichi: ASCA) for a quantitative evaluation of the anaphylactic reaction that is observed in an oral food challenge (OFC). Furthermore, the TS/Pro (Total Score of ASCA/cumulative protein dose) can be a marker to represent the overall severity of a food allergy. We aimed to develop a prediction model for a severe allergic reaction that is provoked in a boiled egg white challenge. We used two separate datasets to develop and validate the prediction model, respectively. The development dataset included 198 OFCs, that tested positive. The validation dataset prospectively included 140 consecutive OFCs, irrespective of the result. A 'severe reaction' was defined as a TS/Pro higher than 31 (the median score of the development dataset). A multivariate logistic regression analysis was performed to identify the factors associated with a severe reaction and develop the prediction model. The following four factors were independently associated with a severe reaction: ovomucoid specific IgE class (OM-sIgE: 0-6), aged 5 years or over, a complete avoidance of egg, and a total IgE prediction model. The model showed good discrimination in a receiver operating characteristic analysis; area under the curve (AUC) = 0.84 in development dataset, AUC = 0.85 in validation dataset. The prediction model significantly improved the AUC in both datasets compared to OM-sIgE alone. This simple scoring prediction model was useful for avoiding risky OFC. Copyright © 2016 Japanese Society of Allergology. Production and hosting by Elsevier B.V. All rights reserved.

One-dimensional isothermal multicomponent diffusion-reaction model and its application to methanol synthesis over commercial Cu-based catalyst

Directory of Open Access Journals (Sweden)

Lei Kun

2015-03-01

Full Text Available The present work was a study on global reaction rate of methanol synthesis. We measured experimentally the global reaction rate in the internal recycle gradientless reactor over catalyst SC309. The diffusion-reaction model of methanol synthesis was suggested. For model we chose the hydrogenation of CO and CO2 as key reaction. CO and CO2 were key components in our model. The internal diffusion effectiveness factors of CO and CO2 in the catalyst were calculated by the numerical integration. A comparison with the experiment showed that all the absolute values of the relative error were less than 10%. The simulation results showed that decreasing reaction temperature and catalyst diameter were conducive to reduce the influence of the internal diffusion on the methanol synthesis.

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.

Modeling a Single SEP Event from Multiple Vantage Points Using the iPATH Model

Science.gov (United States)

Hu, Junxiang; Li, Gang; Fu, Shuai; Zank, Gary; Ao, Xianzhi

2018-02-01

Using the recently extended 2D improved Particle Acceleration and Transport in the Heliosphere (iPATH) model, we model an example gradual solar energetic particle event as observed at multiple locations. Protons and ions that are energized via the diffusive shock acceleration mechanism are followed at a 2D coronal mass ejection-driven shock where the shock geometry varies across the shock front. The subsequent transport of energetic particles, including cross-field diffusion, is modeled by a Monte Carlo code that is based on a stochastic differential equation method. Time intensity profiles and particle spectra at multiple locations and different radial distances, separated in longitudes, are presented. The results shown here are relevant to the upcoming Parker Solar Probe mission.

Two-dimensional velocity models for paths from Pahute Mesa and Yucca Flat to Yucca Mountain

International Nuclear Information System (INIS)

Walck, M.C.; Phillips, J.S.

1990-11-01

Vertical acceleration recordings of 21 underground nuclear explosions recorded at stations at Yucca Mountain provide the data for development of three two-dimensional crystal velocity profiles for portions of the Nevada Test Site. Paths from Area 19, Area 20 (both Pahute Mesa), and Yucca Flat to Yucca Mountain have been modeled using asymptotic ray theory travel time and synthetic seismogram techniques. Significant travel time differences exist between the Yucca Flat and Pahute Mesa source areas; relative amplitude patterns at Yucca Mountain also shift with changing source azimuth. The three models, UNEPM1, UNEPM2, and UNEYF1, successfully predict the travel time and amplitude data for all three paths. 24 refs., 34 figs., 8 tabs

Optimal multigrid algorithms for the massive Gaussian model and path integrals

International Nuclear Information System (INIS)

Brandt, A.; Galun, M.

1996-01-01

Multigrid algorithms are presented which, in addition to eliminating the critical slowing down, can also eliminate the open-quotes volume factorclose quotes. The elimination of the volume factor removes the need to produce many independent fine-grid configurations for averaging out their statistical deviations, by averaging over the many samples produced on coarse grids during the multigrid cycle. Thermodynamic limits of observables can be calculated to relative accuracy var-epsilon r in just O(var-epsilon r -2 ) computer operations, where var-epsilon r is the error relative to the standard deviation of the observable. In this paper, we describe in detail the calculation of the susceptibility in the one-dimensional massive Gaussian model, which is also a simple example of path integrals. Numerical experiments show that the susceptibility can be calculated to relative accuracy var-epsilon r in about 8 var-epsilon r -2 random number generations, independent of the mass size

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....

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...

Diabatic models with transferrable parameters for generalized chemical reactions

International Nuclear Information System (INIS)

Reimers, Jeffrey R; McKemmish, Laura K; McKenzie, Ross H; Hush, Noel S

2017-01-01

Diabatic models applied to adiabatic electron-transfer theory yield many equations involving just a few parameters that connect ground-state geometries and vibration frequencies to excited-state transition energies and vibration frequencies to the rate constants for electron-transfer reactions, utilizing properties of the conical-intersection seam linking the ground and excited states through the Pseudo Jahn-Teller effect. We review how such simplicity in basic understanding can also be obtained for general chemical reactions. The key feature that must be recognized is that electron-transfer (or hole transfer) processes typically involve one electron (hole) moving between two orbitals, whereas general reactions typically involve two electrons or even four electrons for processes in aromatic molecules. Each additional moving electron leads to new high-energy but interrelated conical-intersection seams that distort the shape of the critical lowest-energy seam. Recognizing this feature shows how conical-intersection descriptors can be transferred between systems, and how general chemical reactions can be compared using the same set of simple parameters. Mathematical relationships are presented depicting how different conical-intersection seams relate to each other, showing that complex problems can be reduced into an effective interaction between the ground-state and a critical excited state to provide the first semi-quantitative implementation of Shaik’s “twin state” concept. Applications are made (i) demonstrating why the chemistry of the first-row elements is qualitatively so different to that of the second and later rows, (ii) deducing the bond-length alternation in hypothetical cyclohexatriene from the observed UV spectroscopy of benzene, (iii) demonstrating that commonly used procedures for modelling surface hopping based on inclusion of only the first-derivative correction to the Born-Oppenheimer approximation are valid in no region of the chemical

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.)

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

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.

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)

Studies in the reaction dynamics of beam-gas chemiluminescent reactions

International Nuclear Information System (INIS)

Prisant, M.G.

1984-01-01

This thesis develops techniques for the analysis and interpretation of data obtained from beam-gas chemiluminescence experiments. These techniques are applied to experimental studies of atom transfer reactions of the type A + BC → AB + C. A procedure is developed for determining the product rotational alignment in the center-of-mass frame from polarization measurements of chemiluminescent atom-diatom exchange reactions under beam-gas conditions. Knowledge of a vector property of a reaction, such as product alignment, provides information on the disposition of angular momentum by a chemical reaction. Fluorescence polarization and hence product alignment are measured for two prototype reactions. The reaction of metastable calcium atoms with hydrogen-chloride gas yields highly aligned calcium-chloride product which exhibits little variation of alignment with vibrational state. The reaction of ground-state calcium with fluorine gas yields moderately aligned product which shows strong variation of alignment with vibration. A multi-surface direct-interaction model is developed to interpret product alignment and population data. The predictions of this model for the reaction of calcium with fluorine show reasonable agreement with experiment

The association between choice stepping reaction time and falls in older adults--a path analysis model

NARCIS (Netherlands)

Pijnappels, M.A.G.M.; Delbaere, K.; Sturnieks, D.L.; Lord, S.R.

2010-01-01

Background: choice stepping reaction time (CSRT) is a functional measure that has been shown to significantly discriminate older fallers from non-fallers. Objective: to investigate how physiological and cognitive factors mediate the association between CSRT performance and multiple falls by use of

Students' Visualisation of Chemical Reactions--Insights into the Particle Model and the Atomic Model

Science.gov (United States)

Cheng, Maurice M. W.

2018-01-01

This paper reports on an interview study of 18 Grade 10-12 students' model-based reasoning of a chemical reaction: the reaction of magnesium and oxygen at the submicro level. It has been proposed that chemical reactions can be conceptualised using two models: (i) the "particle model," in which a reaction is regarded as the simple…

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

H∞ control for path tracking of autonomous underwater vehicle motion

Directory of Open Access Journals (Sweden)

Lin-Lin Wang

2015-05-01

Full Text Available In order to simplify the design of path tracking controller and solve the problem relating to nonlinear dynamic model of autonomous underwater vehicle motion planning, feedback linearization method is first adopted to transform the nonlinear dynamic model into an equivalent pseudo-linear dynamic model in horizontal coordinates. Then considering wave disturbance effect, mixed-sensitivity method of H∞ robust control is applied to design state-feedback controller for this equivalent dynamic model. Finally, control law of pseudo-linear dynamic model is transformed into state (surge velocity and yaw angular rate tracking control law of nonlinear dynamic model through inverse coordinate transformation. Simulation indicates that autonomous underwater vehicle path tracking is successfully implemented with this proposed method, and the influence of parameter variation in autonomous underwater vehicle dynamic model on its tracking performance is reduced by H∞ controller. All the results show that the method proposed in this article is effective and feasible.

Precompound decay models for medium energy nuclear reactions

International Nuclear Information System (INIS)

Blann, M.

1989-11-01

The formulations used for precompound decay models are presented and explained in terms of the physics of the intranuclear cascade model. Several features of spectra of medium energy (10--1000 MeV) reactions are summarized. Results of precompound plus evaporation calculations from the code ALICE are compared with a wide body of proton, alpha, and heavy ion induced reaction data to illustrate both the power and deficiencies of predicting yield of these reactions in the medium energy regime. 23 refs., 13 figs

Modeling Human Steering Behavior During Path Following in Teleoperation of Unmanned Ground Vehicles.

Science.gov (United States)

Mirinejad, Hossein; Jayakumar, Paramsothy; Ersal, Tulga

2018-04-01

This paper presents a behavioral model representing the human steering performance in teleoperated unmanned ground vehicles (UGVs). Human steering performance in teleoperation is considerably different from the performance in regular onboard driving situations due to significant communication delays in teleoperation systems and limited information human teleoperators receive from the vehicle sensory system. Mathematical models capturing the teleoperation performance are a key to making the development and evaluation of teleoperated UGV technologies fully simulation based and thus more rapid and cost-effective. However, driver models developed for the typical onboard driving case do not readily address this need. To fill the gap, this paper adopts a cognitive model that was originally developed for a typical highway driving scenario and develops a tuning strategy that adjusts the model parameters in the absence of human data to reflect the effect of various latencies and UGV speeds on driver performance in a teleoperated path-following task. Based on data collected from a human subject test study, it is shown that the tuned model can predict both the trend of changes in driver performance for different driving conditions and the best steering performance of human subjects in all driving conditions considered. The proposed model with the tuning strategy has a satisfactory performance in predicting human steering behavior in the task of teleoperated path following of UGVs. The established model is a suited candidate to be used in place of human drivers for simulation-based studies of UGV mobility in teleoperation systems.

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.

A bat algorithm with mutation for UCAV path planning.

Science.gov (United States)

Wang, Gaige; Guo, Lihong; Duan, Hong; Liu, Luo; Wang, Heqi

2012-01-01

Path planning for uninhabited combat air vehicle (UCAV) is a complicated high dimension optimization problem, which mainly centralizes on optimizing the flight route considering the different kinds of constrains under complicated battle field environments. Original bat algorithm (BA) is used to solve the UCAV path planning problem. Furthermore, a new bat algorithm with mutation (BAM) is proposed to solve the UCAV path planning problem, and a modification is applied to mutate between bats during the process of the new solutions updating. Then, the UCAV can find the safe path by connecting the chosen nodes of the coordinates while avoiding the threat areas and costing minimum fuel. This new approach can accelerate the global convergence speed while preserving the strong robustness of the basic BA. The realization procedure for original BA and this improved metaheuristic approach BAM is also presented. To prove the performance of this proposed metaheuristic method, BAM is compared with BA and other population-based optimization methods, such as ACO, BBO, DE, ES, GA, PBIL, PSO, and SGA. The experiment shows that the proposed approach is more effective and feasible in UCAV path planning than the other models.

Non-universal spreading exponents in a catalytic reaction model

International Nuclear Information System (INIS)

De Andrade, Marcelo F; Figueiredo, W

2011-01-01

We investigated the dependence of the spreading critical exponents and the ultimate survival probability exponent on the initial configuration of a nonequilibrium catalytic reaction model. The model considers the competitive reactions between two different monomers, A and B, where we take into account the energy couplings between nearest neighbor monomers, and the adsorption energies, as well as the temperature T of the catalyst. For each value of T the model shows distinct absorbing states, with different concentrations of the two monomers. Employing an epidemic analysis, we established the behavior of the spreading exponents as we started the Monte Carlo simulations with different concentrations of the monomers. The exponents were determined as a function of the initial concentration ρ A, ini of A monomers. We have also considered initial configurations with correlations for a fixed concentration of A monomers. From the determination of three spreading exponents, and the ultimate survival probability exponent, we checked the validity of the generalized hyperscaling relation for a continuous set of initial states, random and correlated, which are dependent on the temperature of the catalyst

Software module for geometric product modeling and NC tool path generation

International Nuclear Information System (INIS)

Sidorenko, Sofija; Dukovski, Vladimir

2003-01-01

The intelligent CAD/CAM system named VIRTUAL MANUFACTURE is created. It is consisted of four intelligent software modules: the module for virtual NC machine creation, the module for geometric product modeling and automatic NC path generation, the module for virtual NC machining and the module for virtual product evaluation. In this paper the second intelligent software module is presented. This module enables feature-based product modeling carried out via automatic saving of the designed product geometric features as knowledge data. The knowledge data are afterwards applied for automatic NC program generation for the designed product NC machining. (Author)

Modeling Electric Double-Layers Including Chemical Reaction Effects

DEFF Research Database (Denmark)

Paz-Garcia, Juan Manuel; Johannesson, Björn; Ottosen, Lisbeth M.

2014-01-01

A physicochemical and numerical model for the transient formation of an electric double-layer between an electrolyte and a chemically-active flat surface is presented, based on a finite elements integration of the nonlinear Nernst-Planck-Poisson model including chemical reactions. The model works...... for symmetric and asymmetric multi-species electrolytes and is not limited to a range of surface potentials. Numerical simulations are presented, for the case of a CaCO3 electrolyte solution in contact with a surface with rate-controlled protonation/deprotonation reactions. The surface charge and potential...... are determined by the surface reactions, and therefore they depends on the bulk solution composition and concentration...

Multicomponent modelling of Portland cement hydration reactions

NARCIS (Netherlands)

Ukrainczyk, N.; Koenders, E.A.B.; Van Breugel, K.

2012-01-01

The prospect of cement and concrete technologies depends on more in depth understanding of cement hydration reactions. Hydration reaction models simulate the development of the microstructures that can finally be used to estimate the cement based material properties that influence performance and

Family caregiver adjustment and stroke survivor impairment: A path analytic model.

Science.gov (United States)

Pendergrass, Anna; Hautzinger, Martin; Elliott, Timothy R; Schilling, Oliver; Becker, Clemens; Pfeiffer, Klaus

2017-05-01

Depressive symptoms are a common problem among family caregivers of stroke survivors. The purpose of this study was to examine the association between care recipient's impairment and caregiver depression, and determine the possible mediating effects of caregiver negative problem-orientation, mastery, and leisure time satisfaction. The evaluated model was derived from Pearlin's stress process model of caregiver adjustment. We analyzed baseline data from 122 strained family members who were assisting stroke survivors in Germany for a minimum of 6 months and who consented to participate in a randomized clinical trial. Depressive symptoms were measured with the Center for Epidemiological Studies Depression Scale. The cross-sectional data were analyzed using path analysis. The results show an adequate fit of the model to the data, χ2(1, N = 122) = 0.17, p = .68; comparative fit index = 1.00; root mean square error of approximation: p caregiver depressive symptoms. Results indicate that caregivers at risk for depression reported a negative problem orientation, low caregiving mastery, and low leisure time satisfaction. The situation is particularly affected by the frequency of stroke survivor problematic behavior, and by the degree of their impairments in activities of daily living. The findings provide empirical support for the Pearlin's stress model and emphasize how important it is to target these mediators in health promotion interventions for family caregivers of stroke survivors. (PsycINFO Database Record (c) 2017 APA, 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.

The Stochastic Early Reaction, Inhibition, and late Action (SERIA model for antisaccades.

Directory of Open Access Journals (Sweden)

Eduardo A Aponte

2017-08-01

Full Text Available The antisaccade task is a classic paradigm used to study the voluntary control of eye movements. It requires participants to suppress a reactive eye movement to a visual target and to concurrently initiate a saccade in the opposite direction. Although several models have been proposed to explain error rates and reaction times in this task, no formal model comparison has yet been performed. Here, we describe a Bayesian modeling approach to the antisaccade task that allows us to formally compare different models on the basis of their evidence. First, we provide a formal likelihood function of actions (pro- and antisaccades and reaction times based on previously published models. Second, we introduce the Stochastic Early Reaction, Inhibition, and late Action model (SERIA, a novel model postulating two different mechanisms that interact in the antisaccade task: an early GO/NO-GO race decision process and a late GO/GO decision process. Third, we apply these models to a data set from an experiment with three mixed blocks of pro- and antisaccade trials. Bayesian model comparison demonstrates that the SERIA model explains the data better than competing models that do not incorporate a late decision process. Moreover, we show that the early decision process postulated by the SERIA model is, to a large extent, insensitive to the cue presented in a single trial. Finally, we use parameter estimates to demonstrate that changes in reaction time and error rate due to the probability of a trial type (pro- or antisaccade are best explained by faster or slower inhibition and the probability of generating late voluntary prosaccades.

A Full Disturbance Model for Reaction Wheels

NARCIS (Netherlands)

Le, M.P.; Ellenbroek, Marcellinus Hermannus Maria; Seiler, R; van Put, P.; Cottaar, E.J.E.

2014-01-01

Reaction wheels are rotating devices used for the attitude control of spacecraft. However, reaction wheels also generate undesired disturbances in the form of vibrations, which may have an adverse effect on the pointing accuracy and stability of spacecraft (optical) payloads. A disturbance model for

Photon path length distributions for cloudy skies – oxygen A-Band measurements and model calculations

Directory of Open Access Journals (Sweden)

O. Funk

2003-03-01

Full Text Available This paper addresses the statistics underlying cloudy sky radiative transfer (RT by inspection of the distribution of the path lengths of solar photons. Recent studies indicate that this approach is promising, since it might reveal characteristics about the diffusion process underlying atmospheric radiative transfer (Pfeilsticker, 1999. Moreover, it uses an observable that is directly related to the atmospheric absorption and, therefore, of climatic relevance. However, these studies are based largely on the accuracy of the measurement of the photon path length distribution (PPD. This paper presents a refined analysis method based on high resolution spectroscopy of the oxygen A-band. The method is validated by Monte Carlo simulation atmospheric spectra. Additionally, a new method to measure the effective optical thickness of cloud layers, based on fitting the measured differential transmissions with a 1-dimensional (discrete ordinate RT model, is presented. These methods are applied to measurements conducted during the cloud radar inter-comparison campaign CLARE’98, which supplied detailed cloud structure information, required for the further analysis. For some exemplary cases, measured path length distributions and optical thicknesses are presented and backed by detailed RT model calculations. For all cases, reasonable PPDs can be retrieved and the effects of the vertical cloud structure are found. The inferred cloud optical thicknesses are in agreement with liquid water path measurements. Key words. Meteorology and atmospheric dynamics (radiative processes; instruments and techniques

Photon path length distributions for cloudy skies – oxygen A-Band measurements and model calculations

Directory of Open Access Journals (Sweden)

O. Funk

Full Text Available This paper addresses the statistics underlying cloudy sky radiative transfer (RT by inspection of the distribution of the path lengths of solar photons. Recent studies indicate that this approach is promising, since it might reveal characteristics about the diffusion process underlying atmospheric radiative transfer (Pfeilsticker, 1999. Moreover, it uses an observable that is directly related to the atmospheric absorption and, therefore, of climatic relevance. However, these studies are based largely on the accuracy of the measurement of the photon path length distribution (PPD. This paper presents a refined analysis method based on high resolution spectroscopy of the oxygen A-band. The method is validated by Monte Carlo simulation atmospheric spectra. Additionally, a new method to measure the effective optical thickness of cloud layers, based on fitting the measured differential transmissions with a 1-dimensional (discrete ordinate RT model, is presented. These methods are applied to measurements conducted during the cloud radar inter-comparison campaign CLARE’98, which supplied detailed cloud structure information, required for the further analysis. For some exemplary cases, measured path length distributions and optical thicknesses are presented and backed by detailed RT model calculations. For all cases, reasonable PPDs can be retrieved and the effects of the vertical cloud structure are found. The inferred cloud optical thicknesses are in agreement with liquid water path measurements.

Key words. Meteorology and atmospheric dynamics (radiative processes; instruments and techniques

Modeling thermal spike driven reactions at low temperature and application to zirconium carbide radiation damage

Science.gov (United States)

Ulmer, Christopher J.; Motta, Arthur T.

2017-11-01

The development of TEM-visible damage in materials under irradiation at cryogenic temperatures cannot be explained using classical rate theory modeling with thermally activated reactions since at low temperatures thermal reaction rates are too low. Although point defect mobility approaches zero at low temperature, the thermal spikes induced by displacement cascades enable some atom mobility as it cools. In this work a model is developed to calculate "athermal" reaction rates from the atomic mobility within the irradiation-induced thermal spikes, including both displacement cascades and electronic stopping. The athermal reaction rates are added to a simple rate theory cluster dynamics model to allow for the simulation of microstructure evolution during irradiation at cryogenic temperatures. The rate theory model is applied to in-situ irradiation of ZrC and compares well at cryogenic temperatures. The results show that the addition of the thermal spike model makes it possible to rationalize microstructure evolution in the low temperature regime.

Neutron fraction and neutrino mean free path predictions in relativistic mean field models

International Nuclear Information System (INIS)

Hutauruk, P.T.P.; Williams, C.K.; Sulaksono, A.; Mart, T.

2004-01-01

The equation of state (EOS) of dense matter and neutrino mean free path (NMFP) in a neutron star have been studied by using relativistic mean field models motivated by effective field theory. It is found that the models predict too large proton fractions, although one of the models (G2) predicts an acceptable EOS. This is caused by the isovector terms. Except G2, the other two models predict anomalous NMFP's. In order to minimize the anomaly, besides an acceptable EOS, a large M* is favorable. A model with large M* retains the regularity in the NMFP even for a small neutron fraction

Application of a non-equilibrium reaction model for describing horizontal well performance in foamy oil

Energy Technology Data Exchange (ETDEWEB)

Luigi, A.; Saputelli, B.; Carlas, M.; Canache, P.; Lopez, E. [DPVS Exploracion y Produccion (Venezuela)

1998-12-31

This study was designed to determine the activation energy ranges and frequency factor ranges in chemical reactions in heavy oils of the Orinoco Belt in Venezuela, in order to account for the kinetics of physical changes that occur in the morphology of gas-oil dispersion. A non-equilibrium reaction model was used to model foamy oil behaviour observed at SDZ-182 horizontal well in the Zuata field. Results showed that activation energy for the first reaction ranged from 0 to 0.01 BTU/lb-mol and frequency factor from 0.001 to 1000 l/day. For the second reaction the activation energy was 50x10{sub 3} BTU/lb-mol and the frequency factor 2.75x10{sub 1}2 l/day. The second reaction was highly sensitive to the modifications in activation energy and frequency factor. However, both the activation energy and frequency factor were independent of variations for the first reaction. In the case of the activation energy, the results showed that the high sensitivity of this parameter reflected the impact that temperature has on the representation of foamy oil behaviour. 8 refs., 2 tabs., 6 figs.

Finite element modeling of contaminant transport in soils including the effect of chemical reactions.

Science.gov (United States)

Javadi, A A; Al-Najjar, M M

2007-05-17

The movement of chemicals through soils to the groundwater is a major cause of degradation of water resources. In many cases, serious human and stock health implications are associated with this form of pollution. Recent studies have shown that the current models and methods are not able to adequately describe the leaching of nutrients through soils, often underestimating the risk of groundwater contamination by surface-applied chemicals, and overestimating the concentration of resident solutes. Furthermore, the effect of chemical reactions on the fate and transport of contaminants is not included in many of the existing numerical models for contaminant transport. In this paper a numerical model is presented for simulation of the flow of water and air and contaminant transport through unsaturated soils with the main focus being on the effects of chemical reactions. The governing equations of miscible contaminant transport including advection, dispersion-diffusion and adsorption effects together with the effect of chemical reactions are presented. The mathematical framework and the numerical implementation of the model are described in detail. The model is validated by application to a number of test cases from the literature and is then applied to the simulation of a physical model test involving transport of contaminants in a block of soil with particular reference to the effects of chemical reactions. Comparison of the results of the numerical model with the experimental results shows that the model is capable of predicting the effects of chemical reactions with very high accuracy. The importance of consideration of the effects of chemical reactions is highlighted.

Artificial pheromone for path selection by a foraging swarm of robots.

Science.gov (United States)

Campo, Alexandre; Gutiérrez, Alvaro; Nouyan, Shervin; Pinciroli, Carlo; Longchamp, Valentin; Garnier, Simon; Dorigo, Marco

2010-11-01

Foraging robots involved in a search and retrieval task may create paths to navigate faster in their environment. In this context, a swarm of robots that has found several resources and created different paths may benefit strongly from path selection. Path selection enhances the foraging behavior by allowing the swarm to focus on the most profitable resource with the possibility for unused robots to stop participating in the path maintenance and to switch to another task. In order to achieve path selection, we implement virtual ants that lay artificial pheromone inside a network of robots. Virtual ants are local messages transmitted by robots; they travel along chains of robots and deposit artificial pheromone on the robots that are literally forming the chain and indicating the path. The concentration of artificial pheromone on the robots allows them to decide whether they are part of a selected path. We parameterize the mechanism with a mathematical model and provide an experimental validation using a swarm of 20 real robots. We show that our mechanism favors the selection of the closest resource is able to select a new path if a selected resource becomes unavailable and selects a newly detected and better resource when possible. As robots use very simple messages and behaviors, the system would be particularly well suited for swarms of microrobots with minimal abilities.

Analysis on influence factors of China's CO2 emissions based on Path-STIRPAT model

International Nuclear Information System (INIS)

Li Huanan; Mu Hailin; Zhang Ming; Li Nan

2011-01-01

With the intensification of global warming and continued growth in energy consumption, China is facing increasing pressure to cut its CO 2 (carbon dioxide) emissions down. This paper discusses the driving forces influencing China's CO 2 emissions based on Path-STIRPAT model-a method combining Path analysis with STIRPAT (stochastic impacts by regression on population, affluence and technology) model. The analysis shows that GDP per capita (A), industrial structure (IS), population (P), urbanization level (R) and technology level (T) are the main factors influencing China's CO 2 emissions, which exert an influence interactively and collaboratively. The sequence of the size of factors' direct influence on China's CO 2 emission is A>T>P>R>IS, while that of factors' total influence is A>R>P>T>IS. One percent increase in A, IS, P, R and T leads to 0.44, 1.58, 1.31, 1.12 and -1.09 percentage change in CO 2 emission totally, where their direct contribution is 0.45, 0.07, 0.63, 0.08, 0.92, respectively. Improving T is the most important way for CO 2 reduction in China. - Highlights: → We analyze the driving forces influencing China's CO 2 emissions. → Five macro factors like per capita GDP are the main influencing factors. → These factors exert an influence interactively and collaboratively. → Different factors' direct and total influence on China's CO 2 emission is different. → Improving technology level is the most important way for CO 2 reduction in China.

A minimal path searching approach for active shape model (ASM)-based segmentation of the lung

Science.gov (United States)

Guo, Shengwen; Fei, Baowei

2009-02-01

We are developing a minimal path searching method for active shape model (ASM)-based segmentation for detection of lung boundaries on digital radiographs. With the conventional ASM method, the position and shape parameters of the model points are iteratively refined and the target points are updated by the least Mahalanobis distance criterion. We propose an improved searching strategy that extends the searching points in a fan-shape region instead of along the normal direction. A minimal path (MP) deformable model is applied to drive the searching procedure. A statistical shape prior model is incorporated into the segmentation. In order to keep the smoothness of the shape, a smooth constraint is employed to the deformable model. To quantitatively assess the ASM-MP segmentation, we compare the automatic segmentation with manual segmentation for 72 lung digitized radiographs. The distance error between the ASM-MP and manual segmentation is 1.75 +/- 0.33 pixels, while the error is 1.99 +/- 0.45 pixels for the ASM. Our results demonstrate that our ASM-MP method can accurately segment the lung on digital radiographs.

A Minimal Path Searching Approach for Active Shape Model (ASM)-based Segmentation of the Lung.

Science.gov (United States)

Guo, Shengwen; Fei, Baowei

2009-03-27

We are developing a minimal path searching method for active shape model (ASM)-based segmentation for detection of lung boundaries on digital radiographs. With the conventional ASM method, the position and shape parameters of the model points are iteratively refined and the target points are updated by the least Mahalanobis distance criterion. We propose an improved searching strategy that extends the searching points in a fan-shape region instead of along the normal direction. A minimal path (MP) deformable model is applied to drive the searching procedure. A statistical shape prior model is incorporated into the segmentation. In order to keep the smoothness of the shape, a smooth constraint is employed to the deformable model. To quantitatively assess the ASM-MP segmentation, we compare the automatic segmentation with manual segmentation for 72 lung digitized radiographs. The distance error between the ASM-MP and manual segmentation is 1.75 ± 0.33 pixels, while the error is 1.99 ± 0.45 pixels for the ASM. Our results demonstrate that our ASM-MP method can accurately segment the lung on digital radiographs.

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.

The evaluation of a virtual education system based on the DeLone and McLean model:  A path analysis [version 1; referees: 2 approved

Directory of Open Access Journals (Sweden)

Zohreh Mahmoodi

2017-09-01

Full Text Available Background: The Internet has dramatically influenced the introduction of virtual education. Virtual education is a term that involves online education and e-learning. This study was conducted to evaluate a virtual education system based on the DeLone and McLean model. Methods: This descriptive analytical study was conducted using the census method on all the students of the Nursing and Midwifery Department of Alborz University of Medical Sciences who had taken at least one online course in 2016-2017. Data were collected using a researcher-made questionnaire based on the DeLone and McLean model in six domains and then analyzed in SPSS-16 and LISREL-8.8 using the path analysis. Results: The goodness of fit indices (GFI of the model represent the desirability and good fit of the model, and the rational nature of the adjusted relationships between the variables based on a conceptual model (GFI = 0.98; RMSEA = 0.014.The results showed that system quality has the greatest impact on the net benefits of the system through both direct and indirect paths (β=0.52, service quality through the indirect path (β=0.03 and user satisfaction through the direct path (β=0.73. Conclusions: According to the results, system quality has the greatest overall impact on the net benefits of the system, both directly and indirectly by affecting user satisfaction and the intention to use. System quality should therefore be further emphasized, to use these systems more efficiently.

The evaluation of a virtual education system based on the DeLone and McLean model:  A path analysis [version 2; referees: 3 approved

Directory of Open Access Journals (Sweden)

Zohreh Mahmoodi

2017-09-01

Full Text Available Background: The Internet has dramatically influenced the introduction of virtual education. Virtual education is a term that involves online education and e-learning. This study was conducted to evaluate a virtual education system based on the DeLone and McLean model. Methods: This descriptive analytical study was conducted using the census method on all the students of the Nursing and Midwifery Department of Alborz University of Medical Sciences who had taken at least one online course in 2016-2017. Data were collected using a researcher-made questionnaire based on the DeLone and McLean model in six domains and then analyzed in SPSS-16 and LISREL-8.8 using the path analysis. Results: The goodness of fit indices (GFI of the model represent the desirability and good fit of the model, and the rational nature of the adjusted relationships between the variables based on a conceptual model (GFI = 0.98; RMSEA = 0.014.The results showed that system quality has the greatest impact on the net benefits of the system through both direct and indirect paths (β=0.52, service quality through the indirect path (β=0.03 and user satisfaction through the direct path (β=0.73. Conclusions: According to the results, system quality has the greatest overall impact on the net benefits of the system, both directly and indirectly by affecting user satisfaction and the intention to use. System quality should therefore be further emphasized, to use these systems more efficiently.

Developing and Validating Path-Dependent Uncertainty Estimates for use with the Regional Seismic Travel Time (RSTT) Model

Science.gov (United States)

Begnaud, M. L.; Anderson, D. N.; Phillips, W. S.; Myers, S. C.; Ballard, S.

2016-12-01

The Regional Seismic Travel Time (RSTT) tomography model has been developed to improve travel time predictions for regional phases (Pn, Sn, Pg, Lg) in order to increase seismic location accuracy, especially for explosion monitoring. The RSTT model is specifically designed to exploit regional phases for location, especially when combined with teleseismic arrivals. The latest RSTT model (version 201404um) has been released (http://www.sandia.gov/rstt). Travel time uncertainty estimates for RSTT are determined using one-dimensional (1D), distance-dependent error models, that have the benefit of being very fast to use in standard location algorithms, but do not account for path-dependent variations in error, and structural inadequacy of the RSTTT model (e.g., model error). Although global in extent, the RSTT tomography model is only defined in areas where data exist. A simple 1D error model does not accurately model areas where RSTT has not been calibrated. We are developing and validating a new error model for RSTT phase arrivals by mathematically deriving this multivariate model directly from a unified model of RSTT embedded into a statistical random effects model that captures distance, path and model error effects. An initial method developed is a two-dimensional path-distributed method using residuals. The goals for any RSTT uncertainty method are for it to be both readily useful for the standard RSTT user as well as improve travel time uncertainty estimates for location. We have successfully tested using the new error model for Pn phases and will demonstrate the method and validation of the error model for Sn, Pg, and Lg phases.

Multi-criteria comparative evaluation of spallation reaction models

Science.gov (United States)

Andrianov, Andrey; Andrianova, Olga; Konobeev, Alexandr; Korovin, Yury; Kuptsov, Ilya

2017-09-01

This paper presents an approach to a comparative evaluation of the predictive ability of spallation reaction models based on widely used, well-proven multiple-criteria decision analysis methods (MAVT/MAUT, AHP, TOPSIS, PROMETHEE) and the results of such a comparison for 17 spallation reaction models in the presence of the interaction of high-energy protons with natPb.

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.

Modeling human behaviors and reactions under dangerous environment.

Science.gov (United States)

Kang, J; Wright, D K; Qin, S F; Zhao, Y

2005-01-01

This paper describes the framework of a real-time simulation system to model human behavior and reactions in dangerous environments. The system utilizes the latest 3D computer animation techniques, combined with artificial intelligence, robotics and psychology, to model human behavior, reactions and decision making under expected/unexpected dangers in real-time in virtual environments. The development of the system includes: classification on the conscious/subconscious behaviors and reactions of different people; capturing different motion postures by the Eagle Digital System; establishing 3D character animation models; establishing 3D models for the scene; planning the scenario and the contents; and programming within Virtools Dev. Programming within Virtools Dev is subdivided into modeling dangerous events, modeling character's perceptions, modeling character's decision making, modeling character's movements, modeling character's interaction with environment and setting up the virtual cameras. The real-time simulation of human reactions in hazardous environments is invaluable in military defense, fire escape, rescue operation planning, traffic safety studies, and safety planning in chemical factories, the design of buildings, airplanes, ships and trains. Currently, human motion modeling can be realized through established technology, whereas to integrate perception and intelligence into virtual human's motion is still a huge undertaking. The challenges here are the synchronization of motion and intelligence, the accurate modeling of human's vision, smell, touch and hearing, the diversity and effects of emotion and personality in decision making. There are three types of software platforms which could be employed to realize the motion and intelligence within one system, and their advantages and disadvantages are discussed.

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.

Structural equation models from paths to networks

CERN Document Server

Westland, J Christopher

2015-01-01

This compact reference surveys the full range of available structural equation modeling (SEM) methodologies.  It reviews applications in a broad range of disciplines, particularly in the social sciences where many key concepts are not directly observable.  This is the first book to present SEM’s development in its proper historical context–essential to understanding the application, strengths and weaknesses of each particular method.  This book also surveys the emerging path and network approaches that complement and enhance SEM, and that will grow in importance in the near future.  SEM’s ability to accommodate unobservable theory constructs through latent variables is of significant importance to social scientists.  Latent variable theory and application are comprehensively explained, and methods are presented for extending their power, including guidelines for data preparation, sample size calculation, and the special treatment of Likert scale data.  Tables of software, methodologies and fit st...

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.

Associations among physical symptoms, fear of cancer recurrence, and emotional well-being among Chinese American breast cancer survivors: a path model.

Science.gov (United States)

Cho, Dalnim; Chu, Qiao; Lu, Qian

2018-06-01

Most existing studies on fear of cancer recurrence (FCR) are exploratory without theoretical underpinnings and have been conducted among non-Hispanic Whites. Based on theoretical models, we hypothesized that more physical symptoms (pain and fatigue) would be associated with higher FCR, which, in turn would be related to lower emotional well-being among Chinese American breast cancer survivors. Participants were 77 Chinese American women who were diagnosed with breast cancer of stages 0-III. A cross-sectional path analysis was conducted with a bootstrapping method. The final model showed that indirect paths from pain interference to emotional well-being and from fatigue to emotional well-being via FCR were significant. That is, higher levels of pain interference and fatigue were associated with higher FCR, which was further related to lower emotional well-being. To our best knowledge, this is the first theory-driven study that investigates FCR experiences among Chinese American breast cancer survivors. Our study might provide a more comprehensive understanding of FCR as it simultaneously shows predictors and a psychological consequence of FCR. Results need to be replicated in large, racially/ethnically diverse samples and longitudinal studies.

A touch-probe path generation method through similarity analysis between the feature vectors in new and old models

Energy Technology Data Exchange (ETDEWEB)

Jeon, Hye Sung; Lee, Jin Won; Yang, Jeong Sam [Dept. of Industrial Engineering, Ajou University, Suwon (Korea, Republic of)

2016-10-15

The On-machine measurement (OMM), which measures a work piece during or after the machining process in the machining center, has the advantage of measuring the work piece directly within the work space without moving it. However, the path generation procedure used to determine the measuring sequence and variables for the complex features of a target work piece has the limitation of requiring time-consuming tasks to generate the measuring points and mostly relies on the proficiency of the on-site engineer. In this study, we propose a touch-probe path generation method using similarity analysis between the feature vectors of three-dimensional (3-D) shapes for the OMM. For the similarity analysis between a new 3-D model and existing 3-D models, we extracted the feature vectors from models that can describe the characteristics of a geometric shape model; then, we applied those feature vectors to a geometric histogram that displays a probability distribution obtained by the similarity analysis algorithm. In addition, we developed a computer-aided inspection planning system that corrects non-applied measuring points that are caused by minute geometry differences between the two models and generates the final touch-probe path.

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 ...

Analytically solvable models of reaction-diffusion systems

Energy Technology Data Exchange (ETDEWEB)

Zemskov, E P; Kassner, K [Institut fuer Theoretische Physik, Otto-von-Guericke-Universitaet, Universitaetsplatz 2, 39106 Magdeburg (Germany)

2004-05-01

We consider a class of analytically solvable models of reaction-diffusion systems. An analytical treatment is possible because the nonlinear reaction term is approximated by a piecewise linear function. As particular examples we choose front and pulse solutions to illustrate the matching procedure in the one-dimensional case.

Kinetic modelling of hydro-treatment reactions by study of different chemical groups; Modelisation cinetique des reactions d`hydrotraitement par regroupement en familles chimiques

Energy Technology Data Exchange (ETDEWEB)

Bonnardot, J

1998-11-19

Hydro-treatment of petroleum shortcuts permits elimination of unwanted components in order to increase combustion in engine and to decrease atmospheric pollution. Hydro-desulfurization (HDS), Hydro-denitrogenation (HDN) and Hydrogenation of aromatics (HDA) of a LCO (Light Cycle Oil)-Type gas oil have been studied using a new pilot at a fixed temperature with a NiMo/Al{sub 2}O{sub 3} catalyst. A hydrodynamic study showed that reactions occurring in the up-flow fixed bed reactor that has been used during the experiments, were governed exclusively by chemical reaction rates and not by diffusion. Through detailed chemical analysis, height chemical groups have been considered: three aromatics groups, one sulfided group, one nitrogenized and NH{sub 3}, H{sub 2}S, H{sub 2}. Two Langmuir-Hinshelwood-type kinetic models with either one or two types of sites have been established. The model with two types of site - one site of hydrogenation and one site of hydrogenolysis - showed a better fit in the modeling of the experimental results. This model enables to forecast the influence of partial pressure of H{sub 2}S and partial pressure of H{sub 2} on hydro-treatment reactions of a LCO-type gas oil. (author) 119 refs.

Complement activation in leprosy: a retrospective study shows elevated circulating terminal complement complex in reactional leprosy.

Science.gov (United States)

Bahia El Idrissi, N; Hakobyan, S; Ramaglia, V; Geluk, A; Morgan, B Paul; Das, P Kumar; Baas, F

2016-06-01

Mycobacterium leprae infection gives rise to the immunologically and histopathologically classified spectrum of leprosy. At present, several tools for the stratification of patients are based on acquired immunity markers. However, the role of innate immunity, particularly the complement system, is largely unexplored. The present retrospective study was undertaken to explore whether the systemic levels of complement activation components and regulators can stratify leprosy patients, particularly in reference to the reactional state of the disease. Serum samples from two cohorts were analysed. The cohort from Bangladesh included multi-bacillary (MB) patients with (n = 12) or without (n = 46) reaction (R) at intake and endemic controls (n = 20). The cohort from Ethiopia included pauci-bacillary (PB) (n = 7) and MB (n = 23) patients without reaction and MB (n = 15) patients with reaction. The results showed that the activation products terminal complement complex (TCC) (P ≤ 0·01), C4d (P ≤ 0·05) and iC3b (P ≤ 0·05) were specifically elevated in Bangladeshi patients with reaction at intake compared to endemic controls. In addition, levels of the regulator clusterin (P ≤ 0·001 without R; P < 0·05 with R) were also elevated in MB patients, irrespective of a reaction. Similar analysis of the Ethiopian cohort confirmed that, irrespective of a reaction, serum TCC levels were increased significantly in patients with reactions compared to patients without reactions (P ≤ 0·05). Our findings suggests that serum TCC levels may prove to be a valuable tool in diagnosing patients at risk of developing reactions. © 2016 British Society for Immunology.

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.

Structure-reactivity modeling using mixture-based representation of chemical reactions.

Science.gov (United States)

Polishchuk, Pavel; Madzhidov, Timur; Gimadiev, Timur; Bodrov, Andrey; Nugmanov, Ramil; Varnek, Alexandre

2017-09-01

We describe a novel approach of reaction representation as a combination of two mixtures: a mixture of reactants and a mixture of products. In turn, each mixture can be encoded using an earlier reported approach involving simplex descriptors (SiRMS). The feature vector representing these two mixtures results from either concatenated product and reactant descriptors or the difference between descriptors of products and reactants. This reaction representation doesn't need an explicit labeling of a reaction center. The rigorous "product-out" cross-validation (CV) strategy has been suggested. Unlike the naïve "reaction-out" CV approach based on a random selection of items, the proposed one provides with more realistic estimation of prediction accuracy for reactions resulting in novel products. The new methodology has been applied to model rate constants of E2 reactions. It has been demonstrated that the use of the fragment control domain applicability approach significantly increases prediction accuracy of the models. The models obtained with new "mixture" approach performed better than those required either explicit (Condensed Graph of Reaction) or implicit (reaction fingerprints) reaction center labeling.

Robust Path Planning and Feedback Design Under Stochastic Uncertainty

Science.gov (United States)

Blackmore, Lars

2008-01-01

Autonomous vehicles require optimal path planning algorithms to achieve mission goals while avoiding obstacles and being robust to uncertainties. The uncertainties arise from exogenous disturbances, modeling errors, and sensor noise, which can be characterized via stochastic models. Previous work defined a notion of robustness in a stochastic setting by using the concept of chance constraints. This requires that mission constraint violation can occur with a probability less than a prescribed value.In this paper we describe a novel method for optimal chance constrained path planning with feedback design. The approach optimizes both the reference trajectory to be followed and the feedback controller used to reject uncertainty. Our method extends recent results in constrained control synthesis based on convex optimization to solve control problems with nonconvex constraints. This extension is essential for path planning problems, which inherently have nonconvex obstacle avoidance constraints. Unlike previous approaches to chance constrained path planning, the new approach optimizes the feedback gain as wellas the reference trajectory.The key idea is to couple a fast, nonconvex solver that does not take into account uncertainty, with existing robust approaches that apply only to convex feasible regions. By alternating between robust and nonrobust solutions, the new algorithm guarantees convergence to a global optimum. We apply the new method to an unmanned aircraft and show simulation results that demonstrate the efficacy of the approach.

A reaction-based paradigm to model reactive chemical transport in groundwater with general kinetic and equilibrium reactions

International Nuclear Information System (INIS)

Zhang, Fan; Yeh, Gour-Tsyh; Parker, Jack C.; Brooks, Scott C; Pace, Molly; Kim, Young Jin; Jardine, Philip M.; Watson, David B.

2007-01-01

This paper presents a reaction-based water quality transport model in subsurface flow systems. Transport of chemical species with a variety of chemical and physical processes is mathematically described by M. partial differential equations (PDEs). Decomposition via Gauss-Jordan column reduction of the reaction network transforms M. species reactive transport equations into two sets of equations: a set of thermodynamic equilibrium equations representing NE equilibrium reactions and a set of reactive transport equations of M-NE kinetic-variables involving no equilibrium reactions (a kinetic-variable is a linear combination of species). The elimination of equilibrium reactions from reactive transport equations allows robust and efficient numerical integration. The model solves the PDEs of kinetic-variables rather than individual chemical species, which reduces the number of reactive transport equations and simplifies the reaction terms in the equations. A variety of numerical methods are investigated for solving the coupled transport and reaction equations. Simulation comparisons with exact solutions were performed to verify numerical accuracy and assess the effectiveness of various numerical strategies to deal with different application circumstances. Two validation examples involving simulations of uranium transport in soil columns are presented to evaluate the ability of the model to simulate reactive transport with complex reaction networks involving both kinetic and equilibrium reactions

A reaction-based paradigm to model reactive chemical transport in groundwater with general kinetic and equilibrium reactions.

Science.gov (United States)

Zhang, Fan; Yeh, Gour-Tsyh; Parker, Jack C; Brooks, Scott C; Pace, Molly N; Kim, Young-Jin; Jardine, Philip M; Watson, David B

2007-06-16

This paper presents a reaction-based water quality transport model in subsurface flow systems. Transport of chemical species with a variety of chemical and physical processes is mathematically described by M partial differential equations (PDEs). Decomposition via Gauss-Jordan column reduction of the reaction network transforms M species reactive transport equations into two sets of equations: a set of thermodynamic equilibrium equations representing N(E) equilibrium reactions and a set of reactive transport equations of M-N(E) kinetic-variables involving no equilibrium reactions (a kinetic-variable is a linear combination of species). The elimination of equilibrium reactions from reactive transport equations allows robust and efficient numerical integration. The model solves the PDEs of kinetic-variables rather than individual chemical species, which reduces the number of reactive transport equations and simplifies the reaction terms in the equations. A variety of numerical methods are investigated for solving the coupled transport and reaction equations. Simulation comparisons with exact solutions were performed to verify numerical accuracy and assess the effectiveness of various numerical strategies to deal with different application circumstances. Two validation examples involving simulations of uranium transport in soil columns are presented to evaluate the ability of the model to simulate reactive transport with complex reaction networks involving both kinetic and equilibrium reactions.

A model expansion criterion for treating surface topography in ray path calculations using the eikonal equation

International Nuclear Information System (INIS)

Ma, Ting; Zhang, Zhongjie

2014-01-01

Irregular surface topography has revolutionized how seismic traveltime is calculated and the data are processed. There are two main schemes for dealing with an irregular surface in the seismic first-arrival traveltime calculation: (1) expanding the model and (2) flattening the surface irregularities. In the first scheme, a notional infill medium is added above the surface to expand the physical space into a regular space, as required by the eikonal equation solver. Here, we evaluate the chosen propagation velocity in the infill medium through ray path tracking with the eikonal equation-solved traveltime field, and observe that the ray paths will be physically unrealistic for some values of this propagation velocity. The choice of a suitable propagation velocity in the infill medium is crucial for seismic processing of irregular topography. Our model expansion criterion for dealing with surface topography in the calculation of traveltime and ray paths using the eikonal equation highlights the importance of both the propagation velocity of the infill physical medium and the topography gradient. (paper)

Multi-scale modeling of diffusion-controlled reactions in polymers: renormalisation of reactivity parameters.

Science.gov (United States)

Everaers, Ralf; Rosa, Angelo

2012-01-07

The quantitative description of polymeric systems requires hierarchical modeling schemes, which bridge the gap between the atomic scale, relevant to chemical or biomolecular reactions, and the macromolecular scale, where the longest relaxation modes occur. Here, we use the formalism for diffusion-controlled reactions in polymers developed by Wilemski, Fixman, and Doi to discuss the renormalisation of the reactivity parameters in polymer models with varying spatial resolution. In particular, we show that the adjustments are independent of chain length. As a consequence, it is possible to match reactions times between descriptions with different resolution for relatively short reference chains and to use the coarse-grained model to make quantitative predictions for longer chains. We illustrate our results by a detailed discussion of the classical problem of chain cyclization in the Rouse model, which offers the simplest example of a multi-scale descriptions, if we consider differently discretized Rouse models for the same physical system. Moreover, we are able to explore different combinations of compact and non-compact diffusion in the local and large-scale dynamics by varying the embedding dimension.

Path Transmissibility Analysis Considering Two Types of Correlations in Hydropower Stations

Directory of Open Access Journals (Sweden)

Baoping Zhi

2013-01-01

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

Minimum dose method for walking-path planning of nuclear facilities

International Nuclear Information System (INIS)

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

2015-01-01

Highlights: • For radiation environment, the environment model is proposed. • For the least dose walking path problem, a path-planning method is designed. • The path-planning virtual–real mixed simulation program is developed. • The program can plan walking path and simulate. - Abstract: A minimum dose method based on staff walking road network model was proposed for the walking-path planning in nuclear facilities. A virtual–reality simulation program was developed using C# programming language and Direct X engine. The simulation program was used in simulations dealing with virtual nuclear facilities. Simulation results indicated that the walking-path planning method was effective in providing safety for people walking in nuclear facilities

Modeling transport and reaction in an electric DC field

Energy Technology Data Exchange (ETDEWEB)

Arnerdal, K.; Neretnieks, I. [Dept. of Chemical Engineering and Technology, Royal Inst. of Tech. (Sweden)

2001-07-01

Remediation of contaminated soils from heavy metals can be accomplished by subjecting the soil to an electric DC field. In an electric field dissolved metals will move to either the cathode or the anode depending on their charges. During the course of remediation, precipitated and sorbed species will dissolve as the solute is depleted. Our previous remediation experiments on kaolinite soil and sandy loam show high remediation efficiency. In new experiments we studied the reaction and transport of copper in sand and sand/bentonite mixtures with a constant applied potential. For clays with high pH buffer capacity and cation exchange capacity the results were not satisfying, because of insufficient desorption of the metals from the clay. The parameters measured at different time intervals were potential gradient, current density, pH and metal concentration. We present a mathematical and numerical model that is used for interpretation of the results from the remediation experiments. The model uses electromigration and diffusion to describe the transport of heavy metals and other ions. The remediation experiments are supplemented by batch experiments used to assess the acid neutralisation capacity and sorption distribution coefficients at different pH's for the heavy metal ions. These are essential data needed for the modelling and can be used to assess if a remediation could be accomplished within reasonable time. The results show that the reaction data used to explain acid neutralisation capacity estimated in batch experiments can be used to model the main trends of the development of the current density and the potential profile. However the pH profile and the free copper concentration can not be modelled with this equilibrium description. (orig.)

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.

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%).

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.

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.

Nonlinear control of the Salnikov model reaction

DEFF Research Database (Denmark)

Recke, Bodil; Jørgensen, Sten Bay

1999-01-01

This paper explores different nonlinear control schemes, applied to a simple model reaction. The model is the Salnikov model, consisting of two ordinary differential equations. The control strategies investigated are I/O-linearisation, Exact linearisation, exact linearisation combined with LQR...

Job Stress and Related Factors Among Iranian Male Staff Using a Path Analysis Model.

Science.gov (United States)

Azad-Marzabadi, Esfandiar; Gholami Fesharaki, Mohammad

2016-06-01

In recent years, job stress has been cited as a risk factor for some diseases. Given the importance of this subject, we established a new model for classifying job stress among Iranian male staff using path analysis. This cross-sectional study was done on male staff in Tehran, Iran, 2013. The participants in the study were selected using a proportional stratum sampling method. The tools used included nine questionnaires (1- HSE questionnaire; 2- GHQ questionnaire; 3- Beck depression inventory; 4- Framingham personality type; 5- Azad-Fesharaki's physical activity questionnaire; 6- Adult attachment style questionnaire; 7- Azad socioeconomic questionnaire; 8- Job satisfaction survey; and 9- demographic questionnaire). A total of 575 individuals (all male) were recruited for the study. Their mean (±SD) age was 33.49 (±8.9) and their mean job experience was 12.79 (±8.98) years. The pathway of job stress among Iranian male staff showed an adequate model fit (RMSEA=0.021, GFI=0.99, AGFI=0.97, P=0.136). In addition, the total effect of variables like personality type (β=0.283), job satisfaction (β=0.287), and age (β=0.108) showed a positive relationship with job stress, while variables like general health (β=-0.151) and depression (β=-0.242) showed the reverse effect on job stress. According to the results of this study, we can conclude that our suggested model is suited to explaining the pathways of stress among Iranian male staff.

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.

Investigation of Prediction Accuracy, Sensitivity, and Parameter Stability of Large-Scale Propagation Path Loss Models for 5G Wireless Communications

DEFF Research Database (Denmark)

Sun, Shu; Rappaport, Theodore S.; Thomas, Timothy

2016-01-01

This paper compares three candidate large-scale propagation path loss models for use over the entire microwave and millimeter-wave (mmWave) radio spectrum: the alpha–beta–gamma (ABG) model, the close-in (CI) free-space reference distance model, and the CI model with a frequency-weighted path loss...... exponent (CIF). Each of these models has been recently studied for use in standards bodies such as 3rd Generation Partnership Project (3GPP) and for use in the design of fifth generation wireless systems in urban macrocell, urban microcell, and indoor office and shopping mall scenarios. Here, we compare...

Reaction Wheel Disturbance Model Extraction Software - RWDMES

Science.gov (United States)

Blaurock, Carl

2009-01-01

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

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.

Nonlinear electromechanical modelling and dynamical behavior analysis of a satellite reaction wheel

Science.gov (United States)

Aghalari, Alireza; Shahravi, Morteza

2017-12-01

The present research addresses the satellite reaction wheel (RW) nonlinear electromechanical coupling dynamics including dynamic eccentricity of brushless dc (BLDC) motor and gyroscopic effects, as well as dry friction of shaft-bearing joints (relative small slip) and bearing friction. In contrast to other studies, the rotational velocity of the flywheel is considered to be controllable, so it is possible to study the reaction wheel dynamical behavior in acceleration stages. The RW is modeled as a three-phases BLDC motor as well as flywheel with unbalances on a rigid shaft and flexible bearings. Improved Lagrangian dynamics for electromechanical systems is used to obtain the mathematical model of the system. The developed model can properly describe electromechanical nonlinear coupled dynamical behavior of the satellite RW. Numerical simulations show the effectiveness of the presented approach.

Classical kinematic model for direct reactions of oriented reagents

International Nuclear Information System (INIS)

Schechter, I.; Prisant, M.G.; Levine, R.D.

1987-01-01

A simple kinematic model based on the concept of an orientation-dependent critical configuration for reaction is introduced and applied. The model serves two complementary purposes. In the predictive mode the model provides an easily implemented procedure for computing the reactivity of oriented reagents (including those actually amenable to measure) from a given potential energy surface. The predictions of the model are compared against classical trajectory results for the H + D 2 reaction. By use of realistic potential energy surfaces the model is applied to the Li + HF and O + HCl reactions where the HX molecules are pumped by a polarized laser. A given classical trajectory is deemed reactive or not according to whether it can surmount the barrier at that particular orientation. The essential difference with the model of Levine and Bernstein is that the averaging over initial conditions is performed by using a Monte Carlo integration. One can therefore use the correct orientation-dependent shape (and not only height) of the barrier to reaction and, furthermore, use oriented or aligned reagents. Since the only numerical step is a Monte Carlo sampling of initial conditions, very many trajectories can be run. This suffices to determine the reaction cross section for different initial conditions. To probe the products, they have employed the kinematic approach of Elsum and Gordon. The result is a model where, under varying initial conditions, examining final-state distributions or screening different potential energy surfaces can be efficiently carried out

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''

A study on the hierarchy model of nuclear reactions

International Nuclear Information System (INIS)

Kitazoe, Yasuhiro; Sekiya, Tamotsu

1975-01-01

The application of the hierarchy model of nuclear reaction is discussed, and the hierarchy model means that the compound nucleus state is formed after several steps, at least, one step of reaction. This model was applied to the analysis of the observed cross sections of 235 U and some other elements. Neglecting exchange scattering effect, the equations for the total neutron cross section of 235 U were obtained. One of these equations describes explicitly the hierarchy of the transition from intermediate reaction state Xm into the compound nucleus state Xs, and another one describes the cross section averaged over an energy interval larger than the average level spacing of compound nucleus eigenvalues. The hierarchy of reaction mechanism was investigated in more detail, and the hierarchy model was applied to the case of unresolved energy region. It was not tried to evaluate the strength function in the mass region (A>140), since the effect of nuclear deformation was neglected in the task. (Iwase, T.)

Practical enhancement factor model based on GM for multiple parallel reactions: Piperazine (PZ) CO2 capture

DEFF Research Database (Denmark)

Gaspar, Jozsef; Fosbøl, Philip Loldrup

2017-01-01

Reactive absorption is a key process for gas separation and purification and it is the main technology for CO2 capture. Thus, reliable and simple mathematical models for mass transfer rate calculation are essential. Models which apply to parallel interacting and non-interacting reactions, for all......, desorption and pinch conditions.In this work, we apply the GM model to multiple parallel reactions. We deduce the model for piperazine (PZ) CO2 capture and we validate it against wetted-wall column measurements using 2, 5 and 8 molal PZ for temperatures between 40 °C and 100 °C and CO2 loadings between 0.......23 and 0.41 mol CO2/2 mol PZ. We show that overall second order kinetics describes well the reaction between CO2 and PZ accounting for the carbamate and bicarbamate reactions. Here we prove the GM model for piperazine and MEA but we expect that this practical approach is applicable for various amines...

A coupling alternative to reactive transport simulations for long-term prediction of chemical reactions in heterogeneous CO2 storage systems

Directory of Open Access Journals (Sweden)

M. De Lucia

2015-02-01

Full Text Available Fully coupled, multi-phase reactive transport simulations of CO2 storage systems can be approximated by a simplified one-way coupling of hydrodynamics and reactive chemistry. The main characteristics of such systems, and hypotheses underlying the proposed alternative coupling, are (i that the presence of CO2 is the only driving force for chemical reactions and (ii that its migration in the reservoir is only marginally affected by immobilisation due to chemical reactions. In the simplified coupling, the exposure time to CO2 of each element of the hydrodynamic grid is estimated by non-reactive simulations and the reaction path of one single batch geochemical model is applied to each grid element during its exposure time. In heterogeneous settings, analytical scaling relationships provide the dependency of velocity and amount of reactions to porosity and gas saturation. The analysis of TOUGHREACT fully coupled reactive transport simulations of CO2 injection in saline aquifer, inspired to the Ketzin pilot site (Germany, both in homogeneous and heterogeneous settings, confirms that the reaction paths predicted by fully coupled simulations in every element of the grid show a high degree of self-similarity. A threshold value for the minimum concentration of dissolved CO2 considered chemically active is shown to mitigate the effects of the discrepancy between dissolved CO2 migration in non-reactive and fully coupled simulations. In real life, the optimal threshold value is unknown and has to be estimated, e.g. by means of 1-D or 2-D simulations, resulting in an uncertainty ultimately due to the process de-coupling. However, such uncertainty is more than acceptable given that the alternative coupling enables using grids of the order of millions of elements, profiting from much better description of heterogeneous reservoirs at a fraction of the calculation time of fully coupled models.

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.