PP: A graphics post-processor for the EQ6 reaction path code
Stockman, H.W.
1994-09-01
The PP code is a graphics post-processor and plotting program for EQ6, a popular reaction-path code. PP runs on personal computers, allocates memory dynamically, and can handle very large reaction path runs. Plots of simple variable groups, such as fluid and solid phase composition, can be obtained with as few as two keystrokes. Navigation through the list of reaction path variables is simple and efficient. Graphics files can be exported for inclusion in word processing documents and spreadsheets, and experimental data may be imported and superposed on the reaction path runs. The EQ6 thermodynamic database can be searched from within PP, to simplify interpretation of complex plots.
CERN. Geneva
2017-01-01
Join the path of code linting and discover how it can help you reach higher levels of programming enlightenment. Today we will cover how to embrace code linters to offload cognitive strain on preserving style standards in your code base as well as avoiding error-prone constructs. Additionally, I will show you the journey ahead for integrating several code linters in the programming tools your already use with very little effort.
An interactive code (NETPATH) for modeling NET geochemical reactions along a flow PATH, version 2.0
Plummer, L. Niel; Prestemon, Eric C.; Parkhurst, David L.
1994-01-01
NETPATH is an interactive Fortran 77 computer program used to interpret net geochemical mass-balance reactions between an initial and final water along a hydrologic flow path. Alternatively, NETPATH computes the mixing proportions of two to five initial waters and net geochemical reactions that can account for the observed composition of a final water. The program utilizes previously defined chemical and isotopic data for waters from a hydrochemical system. For a set of mineral and (or) gas phases hypothesized to be the reactive phases in the system, NETPATH calculates the mass transfers in every possible combination of the selected phases that accounts for the observed changes in the selected chemical and (or) isotopic compositions observed along the flow path. The calculations are of use in interpreting geochemical reactions, mixing proportions, evaporation and (or) dilution of waters, and mineral mass transfer in the chemical and isotopic evolution of natural and environmental waters. Rayleigh distillation calculations are applied to each mass-balance model that satisfies the constraints to predict carbon, sulfur, nitrogen, and strontium isotopic compositions at the end point, including radiocarbon dating. DB is an interactive Fortran 77 computer program used to enter analytical data into NETPATH, and calculate the distribution of species in aqueous solution. This report describes the types of problems that can be solved, the methods used to solve problems, and the features available in the program to facilitate these solutions. Examples are presented to demonstrate most of the applications and features of NETPATH. The codes DB and NETPATH can be executed in the UNIX or DOS1 environment. This report replaces U.S. Geological Survey Water-Resources Investigations Report 91-4078, by Plummer and others, which described the original release of NETPATH, version 1.0 (dated December, 1991), and documents revisions and enhancements that are included in version 2.0. 1 The
On the Reaction Path Hamiltonian
孙家钟; 李泽生
1994-01-01
A vector-fiber bundle structure of the reaction path Hamiltonian, which has been introduced by Miller, Handy and Adams, is explored with respect to molecular vibrations orthogonal to the reaction path. The symmetry of the fiber bundle is characterized by the real orthogonal group O(3N- 7) for the dynamical system with N atoms. Under the action of group O(3N- 7). the kinetic energy of the reaction path Hamiltonian is left invariant. Furthermore , the invariant behaviour of the Hamiltonian vector fields is investigated.
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.
Coded Path Protection: Efficient Conversion of Sharing to Coding
Avci, Serhat Nazim
2011-01-01
Link failures in wide area networks are common and cause significant data losses. Mesh-based protection schemes offer high capacity efficiency but they are slow and require complex signaling. Additionally, real-time reconfiguration of a cross-connect threatens their transmission integrity. On the other hand, coding-based protection schemes are proactive. Therefore, they have higher restoration speed, lower signaling complexity, and higher transmission integrity. This paper introduces a coding-based protection scheme, named Coded Path Protection (CPP). In CPP, a backup copy of the primary data is encoded with other data streams, resulting in capacity savings. This paper presents an optimal and simple capacity placement and coding group formation algorithm. The algorithm converts the sharing structure of any solution of a Shared Path Protection (SPP) technique into a coding structure with minimum extra capacity. We conducted quantitative and qualitative comparisons of our technique with the SPP and, another tec...
Reaction path synthesis methodology for waste minimization
HU; Shanying; LI; Mingheng; LI; Yourun; SHEN; Jingzhu; LIU
2004-01-01
It is a key step for reducing waste generation in chemical processes to design optimal reaction paths. In this paper, methods of waste minimization for reaction path synthesis problems are proposed to realize eco-industrial production mode with minimum waste emission. A new conception of simple stoichiometric reaction is presented for reaction path synthesis problem. All simple stoichiometric reactions can be obtained by mathematical transformation for atom matrix of a reaction system. Based on the conception, a two-tier optimization method for complex reaction path synthesis problems is addressed. The first step is to determine the economic optimal overall reactions, and the second step to decompose each overall reaction into several sub-reactions and find out the best thermodynamic feasible reaction path. Further, a method of reaction path synthesis with waste closed-cycle is proposed based on simple stoichiometric reactions for achieving zero waste emission to poly-generation problem of multi-products. Case studies show that the proposed methods can efficiently solve practical reaction path synthesis problems.
Analyzing Complex Reaction Mechanisms Using Path Sampling.
van Erp, Titus S; Moqadam, Mahmoud; Riccardi, Enrico; Lervik, Anders
2016-11-08
We introduce an approach to analyze collective variables (CVs) regarding their predictive power for a reaction. The method is based on already available path sampling data produced by, for instance, transition interface sampling or forward flux sampling, which are path sampling methods used for efficient computation of reaction rates. By a search in CV space, a measure of predictiveness can be optimized and, in addition, the number of CVs can be reduced using projection operations which keep this measure invariant. The approach allows testing hypotheses on the reaction mechanism but could, in principle, also be used to construct the phase-space committor surfaces without the need of additional trajectory sampling. The procedure is illustrated for a one-dimensional double-well potential, a theoretical model for an ion-transfer reaction in which the solvent structure can lower the barrier, and an ab initio molecular dynamics study of water auto-ionization. The analysis technique enhances the quantitative interpretation of path sampling data which can provide clues on how chemical reactions can be steered in desired directions.
Szymanski, Maciej; Barciszewski, Jan
2017-11-01
In December of 1966 the last nucleotide triplet in the genetic code has been assigned (Brenner et al., 1967 [1]) thus completing years of studies aimed at deciphering the nature of the relationship between the sequences of genes and proteins. The end product, the table of the genetic code, was a crowning achievement of the quest to unravel the basic mechanisms underlying functioning of all living organisms on the molecular level. Copyright © 2017 Elsevier B.V. All rights reserved.
Efficient path sampling on multiple reaction channels
van Erp, Titus S.
2007-01-01
Due to the time scale problem, rare events are not accessible by straight forward molecular dynamics. The presence of multiple reaction channels complicates the problem even further. The feasibility of the standard free energy based methods relies strongly on the success in finding a proper reaction coordinate. This can be very difficult task in high-dimensional complex systems and even more if several distinct reaction channels exist. Moreover, even if a proper reaction coordinate can be fou...
The thermodynamic natural path in chemical reaction kinetics
Moishe garfinkle
2000-01-01
Full Text Available The Natural Path approach to chemical reaction kinetics was developed to bridge the considerable gap between the Mass Action mechanistic approach and the non-mechanistic irreversible thermodynamic approach. The Natural Path approach can correlate empirical kinetic data with a high degree precision, as least equal to that achievable by the Mass-Action rate equations, but without recourse mechanistic considerations. The reaction velocities arising from the particular rate equation chosen by kineticists to best represent the kinetic behavior of a chemical reaction are the natural outcome of the Natural Path approach. Moreover, by virtue of its thermodynamic roots, equilibrium thermodynamic functions can be extracted from reaction kinetic data with considerable accuracy. These results support the intrinsic validity of the Natural Path approach.
Reaction Path Optimization with Holonomic Constraints and Kinetic Energy Potentials.
Brokaw, Jason B; Haas, Kevin R; Chu, Jhih-Wei
2009-08-11
Two methods are developed to enhance the stability, efficiency, and robustness of reaction path optimization using a chain of replicas. First, distances between replicas are kept equal during path optimization via holonomic constraints. Finding a reaction path is, thus, transformed into a constrained optimization problem. This approach avoids force projections for finding minimum energy paths (MEPs), and fast-converging schemes such as quasi-Newton methods can be readily applied. Second, we define a new objective function - the total Hamiltonian - for reaction path optimization, by combining the kinetic energy potential of each replica with its potential energy function. Minimizing the total Hamiltonian of a chain determines a minimum Hamiltonian path (MHP). If the distances between replicas are kept equal and a consistent force constant is used, then the kinetic energy potentials of all replicas have the same value. The MHP in this case is the most probable isokinetic path. Our results indicate that low-temperature kinetic energy potentials (optimization and can significantly reduce the required steps of minimization by 2-3 times without causing noticeable differences between a MHP and MEP. These methods are applied to three test cases, the C7eq-to-Cax isomerization of an alanine dipeptide, the (4)C1-to-(1)C4 transition of an α-d-glucopyranose, and the helix-to-sheet transition of a GNNQQNY heptapeptide. By applying the methods developed in this work, convergence of reaction path optimization can be achieved for these complex transitions, involving full atomic details and a large number of replicas (>100). For the case of helix-to-sheet transition, we identify pathways whose energy barriers are consistent with experimental measurements. Further, we develop a method based on the work energy theorem to quantify the accuracy of reaction paths and to determine whether the atoms used to define a path are enough to provide quantitative estimation of energy barriers.
Nonlinear reaction coordinate analysis in the reweighted path ensemble
Lechner, W.; Rogal, J.; Juraszek, J.; Ensing, B.; Bolhuis, P.G.
2010-01-01
We present a flexible nonlinear reaction coordinate analysis method for the transition path ensemble based on the likelihood maximization approach developed by Peters and Trout [J. Chem. Phys. 125, 054108 (2006)] . By parametrizing the reaction coordinate by a string of images in a collective variab
Transfer reaction code with nonlocal interactions
Titus, L J; Nunes, F M
2016-01-01
We present a suite of codes (NLAT for nonlocal adiabatic transfer) to calculate the transfer cross section for single-nucleon transfer reactions, $(d,N)$ or $(N,d)$, including nonlocal nucleon-target interactions, within the adiabatic distorted wave approximation. For this purpose, we implement an iterative method for solving the second order nonlocal differential equation, for both scattering and bound states. The final observables that can be obtained with NLAT are differential angular distributions for the cross sections of $A(d,N)B$ or $B(N,d)A$. Details on the implementation of the T-matrix to obtain the final cross sections within the adiabatic distorted wave approximation method are also provided. This code is suitable to be applied for deuteron induced reactions in the range of $E_d=10-70$ MeV, and provides cross sections with $4\\%$ accuracy.
Transfer reaction code with nonlocal interactions
Titus, L. J.; Ross, A.; Nunes, F. M.
2016-10-01
We present a suite of codes (NLAT for nonlocal adiabatic transfer) to calculate the transfer cross section for single-nucleon transfer reactions, (d , N) or (N , d) , including nonlocal nucleon-target interactions, within the adiabatic distorted wave approximation. For this purpose, we implement an iterative method for solving the second order nonlocal differential equation, for both scattering and bound states. The final observables that can be obtained with NLAT are differential angular distributions for the cross sections of A(d , N) B or B(N , d) A. Details on the implementation of the T-matrix to obtain the final cross sections within the adiabatic distorted wave approximation method are also provided. This code is suitable to be applied for deuteron induced reactions in the range of Ed =10-70 MeV, and provides cross sections with 4% accuracy.
A benchmark for reaction coordinates in the transition path ensemble.
Li, Wenjin; Ma, Ao
2016-04-01
The molecular mechanism of a reaction is embedded in its transition path ensemble, the complete collection of reactive trajectories. Utilizing the information in the transition path ensemble alone, we developed a novel metric, which we termed the emergent potential energy, for distinguishing reaction coordinates from the bath modes. The emergent potential energy can be understood as the average energy cost for making a displacement of a coordinate in the transition path ensemble. Where displacing a bath mode invokes essentially no cost, it costs significantly to move the reaction coordinate. Based on some general assumptions of the behaviors of reaction and bath coordinates in the transition path ensemble, we proved theoretically with statistical mechanics that the emergent potential energy could serve as a benchmark of reaction coordinates and demonstrated its effectiveness by applying it to a prototypical system of biomolecular dynamics. Using the emergent potential energy as guidance, we developed a committor-free and intuition-independent method for identifying reaction coordinates in complex systems. We expect this method to be applicable to a wide range of reaction processes in complex biomolecular systems.
The enzymatic reaction catalyzed by lactate dehydrogenase exhibits one dominant reaction path
Masterson, Jean E.; Schwartz, Steven D.
2014-10-01
Enzymes are the most efficient chemical catalysts known, but the exact nature of chemical barrier crossing in enzymes is not fully understood. Application of transition state theory to enzymatic reactions indicates that the rates of all possible reaction paths, weighted by their relative probabilities, must be considered in order to achieve an accurate calculation of the overall rate. Previous studies in our group have shown a single mechanism for enzymatic barrier passage in human heart lactate dehydrogenase (LDH). To ensure that this result was not due to our methodology insufficiently sampling reactive phase space, we implement high-perturbation transition path sampling in both microcanonical and canonical regimes for the reaction catalyzed by human heart LDH. We find that, although multiple, distinct paths through reactive phase space are possible for this enzymatic reaction, one specific reaction path is dominant. Since the frequency of these paths in a canonical ensemble is inversely proportional to the free energy barriers separating them from other regions of phase space, we conclude that the rarer reaction paths are likely to have a negligible contribution. Furthermore, the non-dominate reaction paths correspond to altered reactive conformations and only occur after multiple steps of high perturbation, suggesting that these paths may be the result of non-biologically significant changes to the structure of the enzymatic active site.
CHENG Yuxin; ZHANG Lei; YI Na; XIANG Haige
2007-01-01
Bit-interleaved coded modulation (BICM) is suitable to bandwidth-efficient communication systems. Hybrid automatic repeat request (HARQ) can provide more reliability to high-speed wireless data transmission. A new path weight complementary convolutional (PWCC) code used in the type-ll BICM-HARQ system is proposed. The PWCC code is composed of the original code and the complimentary code. The path in trellis with large hamming weight of the complimentary code is designed to compensate for the path in trellis with small hamming weight of the original code. Hence, both of the original code and the complimentary code can achieve the performance of the good code criterion of corresponding code rate. The throughput efficiency of the BICM-HARQ system wit PWCC code is higher than repeat code system, a little higher than puncture code system in low signal-to-noise ratio (SNR) values and much higher than puncture code system, the same as repeat code system in high SNR values. These results are confirmed by the simulation.
Exploring chemical reaction mechanisms through harmonic Fourier beads path optimization.
Khavrutskii, Ilja V; Smith, Jason B; Wallqvist, Anders
2013-10-28
Here, we apply the harmonic Fourier beads (HFB) path optimization method to study chemical reactions involving covalent bond breaking and forming on quantum mechanical (QM) and hybrid QM∕molecular mechanical (QM∕MM) potential energy surfaces. To improve efficiency of the path optimization on such computationally demanding potentials, we combined HFB with conjugate gradient (CG) optimization. The combined CG-HFB method was used to study two biologically relevant reactions, namely, L- to D-alanine amino acid inversion and alcohol acylation by amides. The optimized paths revealed several unexpected reaction steps in the gas phase. For example, on the B3LYP∕6-31G(d,p) potential, we found that alanine inversion proceeded via previously unknown intermediates, 2-iminopropane-1,1-diol and 3-amino-3-methyloxiran-2-ol. The CG-HFB method accurately located transition states, aiding in the interpretation of complex reaction mechanisms. Thus, on the B3LYP∕6-31G(d,p) potential, the gas phase activation barriers for the inversion and acylation reactions were 50.5 and 39.9 kcal∕mol, respectively. These barriers determine the spontaneous loss of amino acid chirality and cleavage of peptide bonds in proteins. We conclude that the combined CG-HFB method further advances QM and QM∕MM studies of reaction mechanisms.
Nuclear reactions in Monte Carlo codes.
Ferrari, A; Sala, P R
2002-01-01
The physics foundations of hadronic interactions as implemented in most Monte Carlo codes are presented together with a few practical examples. The description of the relevant physics is presented schematically split into the major steps in order to stress the different approaches required for the full understanding of nuclear reactions at intermediate and high energies. Due to the complexity of the problem, only a few semi-qualitative arguments are developed in this paper. The description will be necessarily schematic and somewhat incomplete, but hopefully it will be useful for a first introduction into this topic. Examples are shown mostly for the high energy regime, where all mechanisms mentioned in the paper are at work and to which perhaps most of the readers are less accustomed. Examples for lower energies can be found in the references.
State Space Path Integrals for Electronically Nonadiabatic Reaction Rates
Duke, Jessica Ryan
2016-01-01
We present a state-space-based path integral method to calculate the rate of electron transfer (ET) in multi-state, multi-electron condensed-phase processes. We employ an exact path integral in discrete electronic states and continuous Cartesian nuclear variables to obtain a transition state theory (TST) estimate to the rate. A dynamic recrossing correction to the TST rate is then obtained from real-time dynamics simulations using mean field ring polymer molecular dynamics. We employ two different reaction coordinates in our simulations and show that, despite the use of mean field dynamics, the use of an accurate dividing surface to compute TST rates allows us to achieve remarkable agreement with Fermi's golden rule rates for nonadiabatic ET in the normal regime of Marcus theory. Further, we show that using a reaction coordinate based on electronic state populations allows us to capture the turnover in rates for ET in the Marcus inverted regime.
Compliance Verification Paths for Residential and Commercial Energy Codes
Conover, David R.; Makela, Eric J.; Fannin, Jerica D.; Sullivan, Robin S.
2011-10-10
This report looks at different ways to verify energy code compliance and to ensure that the energy efficiency goals of an adopted document are achieved. Conformity assessment is the body of work that ensures compliance, including activities that can ensure residential and commercial buildings satisfy energy codes and standards. This report identifies and discusses conformity-assessment activities and provides guidance for conducting assessments.
An Enforceable Incentive Scheme in Wireless Multi-path Inter-session Network Coding Game
Zhuoqun Xia
2012-02-01
Full Text Available There are some selfish nodes in wireless mesh networks multi-path inter-session network coding; and all selfish nodes maximize their earnings through the game. In this paper, a stimulus scheme is proposed which is suit for selfish nodes game in a multi-path inter-session network coding game. In the multi-path transmission, we use the watch dog checks the existence of selfish nodes. After selfish nodes are detected, we modified the multi-path protocols. For multi-path selfish nodes, we adopt non-cooperation method to punish it; and that the priority forwarding is used to active cooperation nodes. It is proved that Nash equilibrium is acquired for all players to obey the incentive scheme honestly. Experiments verify the theoretical analysis.
Birkholz, Adam B; Schlegel, H Bernhard
2015-12-28
The development of algorithms to optimize reaction pathways between reactants and products is an active area of study. Existing algorithms typically describe the path as a discrete series of images (chain of states) which are moved downhill toward the path, using various reparameterization schemes, constraints, or fictitious forces to maintain a uniform description of the reaction path. The Variational Reaction Coordinate (VRC) method is a novel approach that finds the reaction path by minimizing the variational reaction energy (VRE) of Quapp and Bofill. The VRE is the line integral of the gradient norm along a path between reactants and products and minimization of VRE has been shown to yield the steepest descent reaction path. In the VRC method, we represent the reaction path by a linear expansion in a set of continuous basis functions and find the optimized path by minimizing the VRE with respect to the linear expansion coefficients. Improved convergence is obtained by applying constraints to the spacing of the basis functions and coupling the minimization of the VRE to the minimization of one or more points along the path that correspond to intermediates and transition states. The VRC method is demonstrated by optimizing the reaction path for the Müller-Brown surface and by finding a reaction path passing through 5 transition states and 4 intermediates for a 10 atom Lennard-Jones cluster.
Research of multi-path routing based on network coding in space information networks
Yu Geng
2014-06-01
Full Text Available A multi-path routing algorithm based on network coding is proposed for combating long propagation delay and high bit error rate of space information networks. On the basis of traditional multi-path routing, the algorithm uses a random linear network coding strategy to code data packets. Code number is determined by the next hop link status and the number of current received packets sent by the upstream node together. The algorithm improves retransmission and cache mechanisms through using redundancy caused by network coding. Meanwhile, the algorithm also adopts the flow distribution strategy based on time delay to balance network load. Simulation results show that the proposed routing algorithm can effectively improve packet delivery rate, reduce packet delay, and enhance network performance.
Geochemical controls on shale groundwaters: Results of reaction path modeling
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.
Thermochemistry, reaction paths, and kinetics on the tert-isooctane radical reaction with O2.
Snitsiriwat, Suarwee; Bozzelli, Joseph W
2014-07-03
Thermochemical properties of tert-isooctane hydroperoxide and its radicals are determined by computational chemistry. Enthalpies are determined using isodesmic reactions with B3LYP density function and CBS QB3 methods. Application of group additivity with comparison to calculated values is illustrated. Entropy and heat capacities are determined using geometric parameters and frequencies from the B3LYP/6-31G(d,p) calculations for the lowest energy conformer. Internal rotor potentials are determined for the tert-isooctane hydroperoxide and its radicals in order to identify isomer energies. Recommended values derived from the most stable conformers of tert-isooctane hydroperoxide of are -77.85 ± 0.44 kcal mol(-1). Isooctane is a highly branched molecule, and its structure has a significant effect on its thermochemistry and reaction barriers. Intramolecular interactions are shown to have a significant effect on the enthalpy of the isooctane parent and its radicals on peroxy/peroxide systems, the R• + O2 well depths and unimolecular reaction barriers. Bond dissociation energies and well depths, for tert-isooctane hydroperoxide → R• + O2 are 33.5 kcal mol(-1) compared to values of ∼38 to 40 kcal mol(-1) for the smaller tert-butyl-O2 → R• + O2. Transition states and kinetic parameters for intramolecular hydrogen atom transfer and molecular elimination channels are characterized to evaluate reaction paths and kinetics. Kinetic parameters are determined versus pressure and temperature for the chemically activated formation and unimolecular dissociation of the peroxide adducts. Multifrequency quantum RRK (QRRK) analysis is used for k(E) with master equation analysis for falloff. The major reaction paths at 1000 K are formation of isooctane plus HO2 followed by cyclic ether plus OH. Stabilization of the tert-isooctane hydroperoxy radical becomes important at lower temperatures.
Liu, Haiyan; Lu, Zhenyu; Cisneros, G Andres; Yang, Weitao
2004-07-08
The determination of reaction paths for enzyme systems remains a great challenge for current computational methods. In this paper we present an efficient method for the determination of minimum energy reaction paths with the ab initio quantum mechanical/molecular mechanical approach. Our method is based on an adaptation of the path optimization procedure by Ayala and Schlegel for small molecules in gas phase, the iterative quantum mechanical/molecular mechanical (QM/MM) optimization method developed earlier in our laboratory and the introduction of a new metric defining the distance between different structures in the configuration space. In this method we represent the reaction path by a discrete set of structures. For each structure we partition the atoms into a core set that usually includes the QM subsystem and an environment set that usually includes the MM subsystem. These two sets are optimized iteratively: the core set is optimized to approximate the reaction path while the environment set is optimized to the corresponding energy minimum. In the optimization of the core set of atoms for the reaction path, we introduce a new metric to define the distances between the points on the reaction path, which excludes the soft degrees of freedom from the environment set and includes extra weights on coordinates describing chemical changes. Because the reaction path is represented by discrete structures and the optimization for each can be performed individually with very limited coupling, our method can be executed in a natural and efficient parallelization, with each processor handling one of the structures. We demonstrate the applicability and efficiency of our method by testing it on two systems previously studied by our group, triosephosphate isomerase and 4-oxalocrotonate tautomerase. In both cases the minimum energy paths for both enzymes agree with the previously reported paths.
Dynamic coding of goal-directed paths by orbital prefrontal cortex.
Young, James J; Shapiro, Matthew L
2011-04-20
Adapting successfully to new situations relies on integrating memory of similar circumstances with the outcomes of past actions. Here, we tested how reward history and recent memory influenced coding by orbital prefrontal cortex (OFC) neurons. Rats were trained to find food in plus maze tasks that required both the OFC and the hippocampus, and unit activity was recorded during stable performance, reversal learning, and strategy switching. OFC firing distinguished different rewarded paths, journeys from a start arm to a goal arm. Activity of individual cells and the population correlated with performance as rats learned newly rewarded outcomes. Activity was similar during reversal, an OFC-dependent task, and strategy switching, an OFC-independent task, suggesting that OFC associates information about paths and outcomes both when it is required for performance and when it is not. Path-selective OFC cells fired differently during overlapping journeys that led to different goals or from different starts, resembling journey-dependent coding by hippocampal neurons. Local field potentials (LFPs) recorded simultaneously in the OFC and the hippocampus oscillated coherently in the theta band (5-12 Hz) during stable performance. LFP coherence diminished when rats adapted to altered reward contingencies and followed different paths. Thus, OFC neurons appear to participate in a distributed network including the hippocampus that associates spatial paths, recent memory, and integrated reward history.
Reaction paths of the water-assisted neutral hydrolysis of ethyl acetate.
Yamabe, Shinichi; Tsuchida, Noriko; Hayashida, Yousuke
2005-08-18
Density functional theory calculations were conducted on the title reactions with explicit inclusion of a variety of water molecules. Concerted reaction paths were examined first in the reaction model, ester(H2O)n --> MeCOOH(H2O)(n-1)EtOH, with n = 1-4. Their Gibbs activation energies are much larger than the experimental value, and the concerted paths are unfavorable. Various stepwise paths were investigated, and the ester(H2O)4 reactant gives a likely stepwise path. The n = 4 based reaction models, n = 4 + 5 and n = 4 + 12, were found to have similar proton-relay shapes with good hydrogen-bond directionality. The distinction of either the concerted or the stepwise path is described by the position of only one proton in the "junction" water molecule.
MicroFract: An image based code for microstructural crack path prediction
Sundararaghavan, Veera; Srivastava, Siddhartha
Brittle failure is prevalent in ceramics, fiber composites and metals where the microstructural cracks propagate in the path of least resistance following weak interfaces and grain boundaries. We formulate an image-based methodology for identifying the path of least resistance in the microstructure. In this approach, a user specifies the line direction of the macroscopic crack and a cohesive energy map corresponding to the weak and strong interfaces in the microstructure. The path of least resistance is formulated as a process of minimizing a discretized cost function based on an Ising-type energy model. The main advantage of this algorithm is that it can be exactly solved by the max-flow min-cut theorem. The results are shown via 2D examples from literature and the code and examples are made available to the community.
Identifying codes and locating-dominating sets on paths and cycles
Chen, Chunxia; Miao, Zhengke
2009-01-01
Let $G=(V,E)$ be a graph and let $r\\ge 1$ be an integer. For a set $D \\subseteq V$, define $N_r[x] = \\{y \\in V: d(x, y) \\leq r\\}$ and $D_r(x) = N_r[x] \\cap D$, where $d(x,y)$ denotes the number of edges in any shortest path between $x$ and $y$. $D$ is known as an $r$-identifying code ($r$-locating-dominating set, respectively), if for all vertices $x\\in V$ ($x \\in V\\backslash D$, respectively), $D_r(x)$ are all nonempty and different. In this paper, we provide complete results for $r$-identifying codes in paths and odd cycles; we also give complete results for 2-locating-dominating sets in cycles.
A chemical reaction network solver for the astrophysics code NIRVANA
Ziegler, U.
2016-02-01
Context. Chemistry often plays an important role in astrophysical gases. It regulates thermal properties by changing species abundances and via ionization processes. This way, time-dependent cooling mechanisms and other chemistry-related energy sources can have a profound influence on the dynamical evolution of an astrophysical system. Modeling those effects with the underlying chemical kinetics in realistic magneto-gasdynamical simulations provide the basis for a better link to observations. Aims: The present work describes the implementation of a chemical reaction network solver into the magneto-gasdynamical code NIRVANA. For this purpose a multispecies structure is installed, and a new module for evolving the rate equations of chemical kinetics is developed and coupled to the dynamical part of the code. A small chemical network for a hydrogen-helium plasma was constructed including associated thermal processes which is used in test problems. Methods: Evolving a chemical network within time-dependent simulations requires the additional solution of a set of coupled advection-reaction equations for species and gas temperature. Second-order Strang-splitting is used to separate the advection part from the reaction part. The ordinary differential equation (ODE) system representing the reaction part is solved with a fourth-order generalized Runge-Kutta method applicable for stiff systems inherent to astrochemistry. Results: A series of tests was performed in order to check the correctness of numerical and technical implementation. Tests include well-known stiff ODE problems from the mathematical literature in order to confirm accuracy properties of the solver used as well as problems combining gasdynamics and chemistry. Overall, very satisfactory results are achieved. Conclusions: The NIRVANA code is now ready to handle astrochemical processes in time-dependent simulations. An easy-to-use interface allows implementation of complex networks including thermal processes
Molecular codes in biological and chemical reaction networks.
Görlich, Dennis; Dittrich, Peter
2013-01-01
Shannon's theory of communication has been very successfully applied for the analysis of biological information. However, the theory neglects semantic and pragmatic aspects and thus cannot directly be applied to distinguish between (bio-) chemical systems able to process "meaningful" information from those that do not. Here, we present a formal method to assess a system's semantic capacity by analyzing a reaction network's capability to implement molecular codes. We analyzed models of chemical systems (martian atmosphere chemistry and various combustion chemistries), biochemical systems (gene expression, gene translation, and phosphorylation signaling cascades), an artificial chemistry, and random reaction networks. Our study suggests that different chemical systems possess different semantic capacities. No semantic capacity was found in the model of the martian atmosphere chemistry, the studied combustion chemistries, and highly connected random networks, i.e. with these chemistries molecular codes cannot be implemented. High semantic capacity was found in the studied biochemical systems and in random reaction networks where the number of second order reactions is twice the number of species. We conclude that our approach can be applied to evaluate the information processing capabilities of a chemical system and may thus be a useful tool to understand the origin and evolution of meaningful information, e.g. in the context of the origin of life.
Molecular codes in biological and chemical reaction networks.
Dennis Görlich
Full Text Available Shannon's theory of communication has been very successfully applied for the analysis of biological information. However, the theory neglects semantic and pragmatic aspects and thus cannot directly be applied to distinguish between (bio- chemical systems able to process "meaningful" information from those that do not. Here, we present a formal method to assess a system's semantic capacity by analyzing a reaction network's capability to implement molecular codes. We analyzed models of chemical systems (martian atmosphere chemistry and various combustion chemistries, biochemical systems (gene expression, gene translation, and phosphorylation signaling cascades, an artificial chemistry, and random reaction networks. Our study suggests that different chemical systems possess different semantic capacities. No semantic capacity was found in the model of the martian atmosphere chemistry, the studied combustion chemistries, and highly connected random networks, i.e. with these chemistries molecular codes cannot be implemented. High semantic capacity was found in the studied biochemical systems and in random reaction networks where the number of second order reactions is twice the number of species. We conclude that our approach can be applied to evaluate the information processing capabilities of a chemical system and may thus be a useful tool to understand the origin and evolution of meaningful information, e.g. in the context of the origin of life.
Visualized kinematics code for two-body nuclear reactions
Lee, E. J.; Chae, K. Y.
2016-05-01
The one or few nucleon transfer reaction has been a great tool for investigating the single-particle properties of a nucleus. Both stable and exotic beams are utilized to study transfer reactions in normal and inverse kinematics, respectively. Because many energy levels of the heavy recoil from the two-body nuclear reaction can be populated by using a single beam energy, identifying each populated state, which is not often trivial owing to high level-density of the nucleus, is essential. For identification of the energy levels, a visualized kinematics code called VISKIN has been developed by utilizing the Java programming language. The development procedure, usage, and application of the VISKIN is reported.
Topological studies on IRC paths of the isomerization reaction of silicon methyl- nitrene
石彦波; 郑世钧; 孟令鹏
1999-01-01
On the basis of kinetic study of isomerization reaction of H3Si-N, ab initio （RHF, UHF/6-31G） calculations on some points of the singlet and triplet reaction paths were carried out. The breakage and formation of chemical bond in the reaction are discussed. The calculated results show that there is a transitional structure of three-membered ring on each of reaction paths. A ’structural transition region’ and a ’structural transition state’ in both of studied reaction are found. Our previous conclusion that the structure transition state （STS） always appears before the energy transition state （ETS） in endothermic reaction and after ETS in exothermic reaction is further confirmed. The relationship between the change of spin density distribution and the structural transition state are investigated.
EMPIRE: Nuclear Reaction Model Code System for Data Evaluation
Herman, M.; Capote, R.; Carlson, B. V.; Obložinský, P.; Sin, M.; Trkov, A.; Wienke, H.; Zerkin, V.
2007-12-01
EMPIRE is a modular system of nuclear reaction codes, comprising various nuclear models, and designed for calculations over a broad range of energies and incident particles. A projectile can be a neutron, proton, any ion (including heavy-ions) or a photon. The energy range extends from the beginning of the unresolved resonance region for neutron-induced reactions (∽ keV) and goes up to several hundred MeV for heavy-ion induced reactions. The code accounts for the major nuclear reaction mechanisms, including direct, pre-equilibrium and compound nucleus ones. Direct reactions are described by a generalized optical model (ECIS03) or by the simplified coupled-channels approach (CCFUS). The pre-equilibrium mechanism can be treated by a deformation dependent multi-step direct (ORION + TRISTAN) model, by a NVWY multi-step compound one or by either a pre-equilibrium exciton model with cluster emission (PCROSS) or by another with full angular momentum coupling (DEGAS). Finally, the compound nucleus decay is described by the full featured Hauser-Feshbach model with γ-cascade and width-fluctuations. Advanced treatment of the fission channel takes into account transmission through a multiple-humped fission barrier with absorption in the wells. The fission probability is derived in the WKB approximation within the optical model of fission. Several options for nuclear level densities include the EMPIRE-specific approach, which accounts for the effects of the dynamic deformation of a fast rotating nucleus, the classical Gilbert-Cameron approach and pre-calculated tables obtained with a microscopic model based on HFB single-particle level schemes with collective enhancement. A comprehensive library of input parameters covers nuclear masses, optical model parameters, ground state deformations, discrete levels and decay schemes, level densities, fission barriers, moments of inertia and γ-ray strength functions. The results can be converted into ENDF-6 formatted files using the
Rare events via multiple reaction channels sampled by path replica exchange
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 separate
Plumlee, G. S.; Ridley, W. I.; Debraal, J. D.; Reed, M. H.
1993-01-01
Chemical reaction path calculations were used to model the minerals that might have formed at or near the Martian surface as a result of volcano or meteorite impact driven hydrothermal systems; weathering at the Martian surface during an early warm, wet climate; and near-zero or sub-zero C brine-regolith reactions in the current cold climate. Although the chemical reaction path calculations carried out do not define the exact mineralogical evolution of the Martian surface over time, they do place valuable geochemical constraints on the types of minerals that formed from an aqueous phase under various surficial and geochemically complex conditions.
Optimized Generation of Data-Path from C Codes for FPGAs
Guo, Zhi; Najjar, Walid; Vissers, Kees
2011-01-01
FPGAs, as computing devices, offer significant speedup over microprocessors. Furthermore, their configurability offers an advantage over traditional ASICs. However, they do not yet enjoy high-level language programmability, as microprocessors do. This has become the main obstacle for their wider acceptance by application designers. ROCCC is a compiler designed to generate circuits from C source code to execute on FPGAs, more specifically on CSoCs. It generates RTL level HDLs from frequently executing kernels in an application. In this paper, we describe ROCCC's system overview and focus on its data path generation. We compare the performance of ROCCC-generated VHDL code with that of Xilinx IPs. The synthesis result shows that ROCCC-generated circuit takes around 2x ~ 3x area and runs at comparable clock rate.
DFT study on adduct reaction paths of GaN MOCVD growth
SHI; JunCao; ZUO; Ran; MENG; SuCi
2013-01-01
The adduct reaction paths for GaN growth by metal organic chemical vapor deposition (MOCVD) were studied by quantum chemical calculations employing density functional theory (DFT). Five possible adduct reaction paths with or without the ex-cess NH3were proposed and the corresponding potential energy surfaces were calculated. From the calculation results, it is concluded that after the formation of DMGNH2from TMG:NH3, the further decomposition paths have very slim probability because of the high energy barriers; whereas the oligomerization pathway to form oligomers [DMGNH2]x(x=2, 3) is probable,because of zero energy barrier. Since the oligomers tend to further polymerize, the nanoparticles are easily formed through this path. When NH3is in excess, TMG:NH3 tends to combine with the second NH3to form two new complexes: the coordination-bonded compound H3N:TMG:NH3and the hydrogen-bonded compound TMG:NH3 NH3. The formation of hydrogen-bonded compound TMG:NH3 NH3 will be more probable because of the lower energy than H3N:TMG:NH3. By comparing the potential energy surfaces in five adduct reaction paths, we postulate that, under the growth conditions of GaN MOCVD, the formation of hydrogen-bonded compound TMG:NH3 NH3 followed by the reversible decomposition may be the main reaction path for GaN thin film growth; while the adduct oligomerization path to generate oligomers [DMGNH2]2 and [DMGNH2]3might be the main reaction path for nanoparticles formation.
Zheng, Jingjing; Truhlar, Donald G
2012-01-01
Complex molecules often have many structures (conformations) of the reactants and the transition states, and these structures may be connected by coupled-mode torsions and pseudorotations; some but not all structures may have hydrogen bonds in the transition state or reagents. A quantitative theory of the reaction rates of complex molecules must take account of these structures, their coupled-mode nature, their qualitatively different character, and the possibility of merging reaction paths at high temperature. We have recently developed a coupled-mode theory called multi-structural variational transition state theory (MS-VTST) and an extension, called multi-path variational transition state theory (MP-VTST), that includes a treatment of the differences in the multi-dimensional tunneling paths and their contributions to the reaction rate. The MP-VTST method was presented for unimolecular reactions in the original paper and has now been extended to bimolecular reactions. The MS-VTST and MP-VTST formulations of variational transition state theory include multi-faceted configuration-space dividing surfaces to define the variational transition state. They occupy an intermediate position between single-conformation variational transition state theory (VTST), which has been used successfully for small molecules, and ensemble-averaged variational transition state theory (EA-VTST), which has been used successfully for enzyme kinetics. The theories are illustrated and compared here by application to three thermal rate constants for reactions of ethanol with hydroxyl radical--reactions with 4, 6, and 14 saddle points.
Coding the Assembly of Polyoxotungstates with a Programmable Reaction System.
Ruiz de la Oliva, Andreu; Sans, Victor; Miras, Haralampos N; Long, De-Liang; Cronin, Leroy
2017-05-01
Chemical transformations are normally conducted in batch or flow mode, thereby allowing the chemistry to be temporally or spatially controlled, but these approaches are not normally combined dynamically. However, the investigation of the underlying chemistry masked by the self-assembly processes that often occur in one-pot reactions and exploitation of the potential of complex chemical systems requires control in both time and space. Additionally, maintaining the intermediate constituents of a self-assembled system "off equilibrium" and utilizing them dynamically at specific time intervals provide access to building blocks that cannot coexist under one-pot conditions and ultimately to the formation of new clusters. Herein, we implement the concept of a programmable networked reaction system, allowing us to connect discrete "one-pot" reactions that produce the building block{W11O38} ≡ {W11} under different conditions and control, in real time, the assembly of a series of polyoxometalate clusters {W12O42} ≡ {W12}, {W22O74} ≡ {W22} 1a, {W34O116} ≡ {W34} 2a, and {W36O120} ≡ {W36} 3a, using pH and ultraviolet-visible monitoring. The programmable networked reaction system reveals that is possible to assemble a range of different clusters using {W11}-based building blocks, demonstrating the relationship between the clusters within the family of iso-polyoxotungstates, with the final structural motif being entirely dependent on the building block libraries generated in each separate reaction space within the network. In total, this approach led to the isolation of five distinct inorganic clusters using a "fixed" set of reagents and using a fully automated sequence code, rather than five entirely different reaction protocols. As such, this approach allows us to discover, record, and implement complex one-pot reaction syntheses in a more general way, increasing the yield and reproducibility and potentially giving access to nonspecialists.
Reaction paths of the water-assisted solvolysis of N,N-dimethylformamide.
Tsuchida, Noriko; Satou, Harumi; Yamabe, Shinichi
2007-07-19
Density functional theory calculations were conducted on the title reactions with explicit inclusion of a variety of water molecules, H-CO-NMe2+MeOH+(H2O)n-->H-CO-OMe+HNMe2+(H2O)n. Geometries of transition states, reactant-like complexes and product-like ones were determined by the use of RB3LYP/6-31G(d) SCRF=dipole. Concerted paths were examined with n=0-3. Their Gibbs activation energies are larger than the experimental value. Stepwise paths were also investigated with n=2-4. The n=4 model has the energy close to the experimental value. However, when the catalytic water molecules were added to the n=4 one, the stepwise path was switched to the concerted one. A systematic comparison of the concerted path with n=2+1, 2+2, 2+3, 2+4, 2+5, 2+4+4, and 2+5+5 models was made, and the water-dimer based reaction path was found to be most favorable. The contrast between the concerted path of the amide solvolysis (and hydrolysis) and the stepwise one of the ester hydrolysis was discussed in terms of the frontier-orbital theory.
Minyaev, Ruslan M.; Quapp, Wolfgang; Schmidt, Benjamin; Getmanskii, Ilya V.; Koval, Vitaliy V.
2013-11-01
Quantum chemical (CCSD(full)/6-311++G(3df,3pd), CCSD(T)(full)/6-311++G(3df,3pd)) and density function theory (B3LYP/6-311++G(3df,3pd)) calculations were performed for the SN2 nucleophile substitution reactions CH4 + H- → CH4 + H- and CH4 + F- → CH3F + H-. The calculated gradient reaction pathways for both reactions have an unusual behavior. An unusual stationary point of index 2 lies on the gradient reaction path. Using Newton trajectories for the reaction path, we can detect VRI point at which the reaction path branches.
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.
Self-consistent collective coordinate for reaction path and inertial mass
Wen, Kai
2016-01-01
We propose a numerical method to determine the optimal collective reaction path for the nucleus-nucleus collision, based on the adiabatic self-consistent collective coordinate (ASCC) method. We use an iterative method combining the imaginary-time evolution and the finite amplitude method, for the solution of the ASCC coupled equations. It is applied to the simplest case, the $\\alpha-\\alpha$ scattering. We determine the collective path, the potential, and the inertial mass. The results are compared with other methods, such as the constrained Hartree-Fock method, the Inglis's cranking formula, and the adiabatic time-dependent Hartree-Fock (ATDHF) method.
Unified path integral approach to theories of diffusion-influenced reactions
Prüstel, Thorsten; Meier-Schellersheim, Martin
2017-08-01
Building on mathematical similarities between quantum mechanics and theories of diffusion-influenced reactions, we develop a general approach for computational modeling of diffusion-influenced reactions that is capable of capturing not only the classical Smoluchowski picture but also alternative theories, as is here exemplified by a volume reactivity model. In particular, we prove the path decomposition expansion of various Green's functions describing the irreversible and reversible reaction of an isolated pair of molecules. To this end, we exploit a connection between boundary value and interaction potential problems with δ - and δ'-function perturbation. We employ a known path-integral-based summation of a perturbation series to derive a number of exact identities relating propagators and survival probabilities satisfying different boundary conditions in a unified and systematic manner. Furthermore, we show how the path decomposition expansion represents the propagator as a product of three factors in the Laplace domain that correspond to quantities figuring prominently in stochastic spatially resolved simulation algorithms. This analysis will thus be useful for the interpretation of current and the design of future algorithms. Finally, we discuss the relation between the general approach and the theory of Brownian functionals and calculate the mean residence time for the case of irreversible and reversible reactions.
Word meaning in the ventral visual path: a perceptual to conceptual gradient of semantic coding.
Borghesani, Valentina; Pedregosa, Fabian; Buiatti, Marco; Amadon, Alexis; Eger, Evelyn; Piazza, Manuela
2016-12-01
The meaning of words referring to concrete items is thought of as a multidimensional representation that includes both perceptual (e.g., average size, prototypical color) and conceptual (e.g., taxonomic class) dimensions. Are these different dimensions coded in different brain regions? In healthy human subjects, we tested the presence of a mapping between the implied real object size (a perceptual dimension) and the taxonomic categories at different levels of specificity (conceptual dimensions) of a series of words, and the patterns of brain activity recorded with functional magnetic resonance imaging in six areas along the ventral occipito-temporal cortical path. Combining multivariate pattern classification and representational similarity analysis, we found that the real object size implied by a word appears to be primarily encoded in early visual regions, while the taxonomic category and sub-categorical cluster in more anterior temporal regions. This anteroposterior gradient of information content indicates that different areas along the ventral stream encode complementary dimensions of the semantic space.
Dynamic path bifurcation in the Beckmann reaction: support from kinetic analyses.
Yamamoto, Yutaro; Hasegawa, Hiroto; Yamataka, Hiroshi
2011-06-03
The reactions of oximes to amides, known as the Beckmann rearrangement, may undergo fragmentation to form carbocations + nitriles when the migrating groups have reasonable stability as cations. The reactions of oxime sulfonates of 1-substituted-phenyl-2-propanone derivatives (7-X) and related substrates (8-X, 9a-X) in aqueous CH(3)CN gave both rearrangement products (amides) and fragmentation products (alcohols), the ratio of which depends on the system; the reactions of 7-X gave amides predominantly, whereas 9a-X yielded alcohols as the major product. The logk-logk plots between the systems gave excellent linear correlations with slopes of near unity. The results support the occurrence of path bifurcation after the rate-determining TS of the Beckmann rearrangement/fragmentation reaction, which has previously been proposed on the basis of molecular dynamics simulations. It was concluded that path-bifurcation phenomenon could be more common than thought and that a reactivity-selectivity argument based on the traditional TS theory may not always be applicable even to a well-known textbook organic reaction.
Chen, Huifang; Fan, Guangyu; Xie, Lei; Cui, Jun-Hong
2013-11-04
Due to the characteristics of underwater acoustic channel, media access control (MAC) protocols designed for underwater acoustic sensor networks (UWASNs) are quite different from those for terrestrial wireless sensor networks. Moreover, in a sink-oriented network with event information generation in a sensor field and message forwarding to the sink hop-by-hop, the sensors near the sink have to transmit more packets than those far from the sink, and then a funneling effect occurs, which leads to packet congestion, collisions and losses, especially in UWASNs with long propagation delays. An improved CDMA-based MAC protocol, named path-oriented code assignment (POCA) CDMA MAC (POCA-CDMA-MAC), is proposed for UWASNs in this paper. In the proposed MAC protocol, both the round-robin method and CDMA technology are adopted to make the sink receive packets from multiple paths simultaneously. Since the number of paths for information gathering is much less than that of nodes, the length of the spreading code used in the POCA-CDMA-MAC protocol is shorter greatly than that used in the CDMA-based protocols with transmitter-oriented code assignment (TOCA) or receiver-oriented code assignment (ROCA). Simulation results show that the proposed POCA-CDMA-MAC protocol achieves a higher network throughput and a lower end-to-end delay compared to other CDMA-based MAC protocols.
Huifang Chen
2013-11-01
Full Text Available Due to the characteristics of underwater acoustic channel, media access control (MAC protocols designed for underwater acoustic sensor networks (UWASNs are quite different from those for terrestrial wireless sensor networks. Moreover, in a sink-oriented network with event information generation in a sensor field and message forwarding to the sink hop-by-hop, the sensors near the sink have to transmit more packets than those far from the sink, and then a funneling effect occurs, which leads to packet congestion, collisions and losses, especially in UWASNs with long propagation delays. An improved CDMA-based MAC protocol, named path-oriented code assignment (POCA CDMA MAC (POCA-CDMA-MAC, is proposed for UWASNs in this paper. In the proposed MAC protocol, both the round-robin method and CDMA technology are adopted to make the sink receive packets from multiple paths simultaneously. Since the number of paths for information gathering is much less than that of nodes, the length of the spreading code used in the POCA-CDMA-MAC protocol is shorter greatly than that used in the CDMA-based protocols with transmitter-oriented code assignment (TOCA or receiver-oriented code assignment (ROCA. Simulation results show that the proposed POCA-CDMA-MAC protocol achieves a higher network throughput and a lower end-to-end delay compared to other CDMA-based MAC protocols.
Modeling Proton- and Light Ion-Induced Reactions at Low Energies in the MARS15 Code
Rakhno, I. L. [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States); Mokhov, N. V. [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States); Gudima, K. K. [National Academy of Sciences, Cisineu (Moldova)
2015-04-25
An implementation of both ALICE code and TENDL evaluated nuclear data library in order to describe nuclear reactions induced by low-energy projectiles in the Monte Carlo code MARS15 is presented. Comparisons between results of modeling and experimental data on reaction cross sections and secondary particle distributions are shown.
Transition Path Sampling Study of the Reaction Catalyzed by Purine Nucleoside Phosphorylase
Saen-oon, Suwipa; Schramm, Vern L.; Schwartz, Steven D.
2010-01-01
The Transition Path Sampling (TPS) method is a powerful technique for studying rare events in complex systems, that allows description of reactive events in atomic detail without prior knowledge of reaction coordinates and transition states. We have applied TPS in combination with a hybrid Quantum Mechanical/Molecular Mechanical (QM/MM) method to study the enzyme human purine nucleoside phosphorylase (hPNP). This enzyme catalyzes the reversible phosphorolysis of 6-oxypurine (deoxy)nucleosides to generate the corresponding purine base and (deoxy)ribose 1-phosphate. Hundreds of reactive trajectories were generated. Analysis of this transition path ensembles provides insight into the detailed mechanistic dynamics of reaction in the enzyme. Our studies have indicated a reaction mechanism involving the cleavage of the N-ribosidic bond to form transition states with substantial ribooxacarbenium ion character, that is then followed by conformational changes in the enzyme and the ribosyl group leading to migration of the anomeric carbon of the ribosyl group toward phosphate to form the product ribose 1-phosphate. This latter process is crucial in PNP, because several strong H-bonds form between active site residues in order to capture and align the phosphate nucleophile. Calculations of the commitment probability along reactive paths demonstrated the presence of a broad energy barrier at the transition state. Analysis of these transition state structures showed that bond-breaking and bond-forming distances are not a good choice for the reaction coordinate, but that the pseudorotational phase of the ribose ring is also a significant variable. PMID:20664707
Walch, Stephen P.; Taylor, Peter R.
1995-01-01
The reaction of vinylidene (CH2C) with acetylene may be an initiating reaction in soot formation. We report minimum energy paths and accurate energetics for a pathway leading to vinylacetylene and for a number of isomers Of C4H4. The calculations use complete active space self-consistent field (CASSCF) derivative methods to characterize the stationary points and internally contacted configuration interaction (ICCI) and/or coupled cluster singles and doubles with a perturbational estimate of triple excitations (CCSD(T)) to determine the energetics. We find an entrance channel barrier of about 5 kcal/mol for the addition of vinylidene to acetylene, but no barriers above reactants for the reaction pathway leading to vinylacetylene.
安华良; 张丽丽; 苑保国; 赵新强; 王延吉
2014-01-01
Methyl N-phenyl carbamate (MPC), an important organic chemical, can be synthesized from aniline, CO2 and methanol. Catalyst Cu-Fe/ZrO2-SiO2 was first prepared and its catalytic performance for MPC synthesis was evaluated. Then the influence of solvent on the reaction path of MPC synthesis was investigated. It is found that the reaction intermediate is different with acetonitrile or methanol as a solvent. With acetonitrile as a solvent, the synthesis of MPC follows the reaction path with diphenyl urea as the intermediate, while with methanol as a solvent the reaction occurs via the reaction path with dimethyl carbonate as the intermediate. The catalytic mecha-nism of cooperative catalysis comprising metal sites, Lewis acid sites and Lewis base sites is proposed according to different reaction intermediates.
Automated Prediction of Catalytic Mechanism and Rate Law Using Graph-Based Reaction Path Sampling.
Habershon, Scott
2016-04-12
In a recent article [ J. Chem. Phys. 2015 , 143 , 094106 ], we introduced a novel graph-based sampling scheme which can be used to generate chemical reaction paths in many-atom systems in an efficient and highly automated manner. The main goal of this work is to demonstrate how this approach, when combined with direct kinetic modeling, can be used to determine the mechanism and phenomenological rate law of a complex catalytic cycle, namely cobalt-catalyzed hydroformylation of ethene. Our graph-based sampling scheme generates 31 unique chemical products and 32 unique chemical reaction pathways; these sampled structures and reaction paths enable automated construction of a kinetic network model of the catalytic system when combined with density functional theory (DFT) calculations of free energies and resultant transition-state theory rate constants. Direct simulations of this kinetic network across a range of initial reactant concentrations enables determination of both the reaction mechanism and the associated rate law in an automated fashion, without the need for either presupposing a mechanism or making steady-state approximations in kinetic analysis. Most importantly, we find that the reaction mechanism which emerges from these simulations is exactly that originally proposed by Heck and Breslow; furthermore, the simulated rate law is also consistent with previous experimental and computational studies, exhibiting a complex dependence on carbon monoxide pressure. While the inherent errors of using DFT simulations to model chemical reactivity limit the quantitative accuracy of our calculated rates, this work confirms that our automated simulation strategy enables direct analysis of catalytic mechanisms from first principles.
Nakayama Shinsuke
2017-01-01
Full Text Available We have developed an integrated code system dedicated for theoretical analysis and prediction of deuteron-induced reactions, which is called DEUteron-induced Reaction Analysis Code System (DEURACS. DEURACS consists of several calculation codes based on theoretical models to describe respective reaction mechanisms and it was successfully applied to (d,xp and (d,xn reactions. In the present work, the analysis of (d,xn reactions is extended to higher incident energy up to nearly 100 MeV and also DEURACS is applied to (d,xd reactions at 80 and 100 MeV. The DEURACS calculations reproduce the experimental double-differential cross sections for the (d,xn and (d,xd reactions well.
Nakayama, Shinsuke; Kouno, Hiroshi; Watanabe, Yukinobu; Iwamoto, Osamu; Ye, Tao; Ogata, Kazuyuki
2017-09-01
We have developed an integrated code system dedicated for theoretical analysis and prediction of deuteron-induced reactions, which is called DEUteron-induced Reaction Analysis Code System (DEURACS). DEURACS consists of several calculation codes based on theoretical models to describe respective reaction mechanisms and it was successfully applied to (d,xp) and (d,xn) reactions. In the present work, the analysis of (d,xn) reactions is extended to higher incident energy up to nearly 100 MeV and also DEURACS is applied to (d,xd) reactions at 80 and 100 MeV. The DEURACS calculations reproduce the experimental double-differential cross sections for the (d,xn) and (d,xd) reactions well.
Birkholz, Adam B; Schlegel, H Bernhard
2016-05-14
Reaction path optimization is being used more frequently as an alternative to the standard practice of locating a transition state and following the path downhill. The Variational Reaction Coordinate (VRC) method was proposed as an alternative to chain-of-states methods like nudged elastic band and string method. The VRC method represents the path using a linear expansion of continuous basis functions, allowing the path to be optimized variationally by updating the expansion coefficients to minimize the line integral of the potential energy gradient norm, referred to as the Variational Reaction Energy (VRE) of the path. When constraints are used to control the spacing of basis functions and to couple the minimization of the VRE with the optimization of one or more individual points along the path (representing transition states and intermediates), an approximate path as well as the converged geometries of transition states and intermediates along the path are determined in only a few iterations. This algorithmic efficiency comes at a high per-iteration cost due to numerical integration of the VRE derivatives. In the present work, methods for incorporating redundant internal coordinates and potential energy surface interpolation into the VRC method are described. With these methods, the per-iteration cost, in terms of the number of potential energy surface evaluations, of the VRC method is reduced while the high algorithmic efficiency is maintained.
Kudi: A free open-source python library for the analysis of properties along reaction paths.
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.
Coupling sample paths to the partial thermodynamic limit in stochastic chemical reaction networks
Levien, Ethan
2016-01-01
We present a new technique for reducing the variance in Monte Carlo estimators of stochastic chemical reaction networks. Our method makes use of the fact that many stochastic reaction networks converge to piecewise deterministic Markov processes in the large system-size limit. The statistics of the piecewise deterministic process can be obtained much more efficiently than those of the exact process. By coupling sample paths of the exact model to the piecewise deterministic process we are able to reduce the variance, and hence the computational complexity of the Monte Carlo estimator. In addition to rigorous results concerning the asymptotic behavior of our method, numerical simulations are performed on some simple biological models suggesting that significant computational gains are made for even moderate system-sizes.
Wang, Liangbing; Zhang, Wenbo; Wang, Shenpeng; Gao, Zehua; Luo, Zhiheng; Wang, Xu; Zeng, Rui; Li, Aowen; Li, Hongliang; Wang, Menglin; Zheng, Xusheng; Zhu, Junfa; Zhang, Wenhua; Ma, Chao; Si, Rui; Zeng, Jie
2016-12-22
Rh-based heterogeneous catalysts generally have limited selectivity relative to their homogeneous counterparts in hydroformylation reactions despite of the convenience of catalyst separation in heterogeneous catalysis. Here, we develop CoO-supported Rh single-atom catalysts (Rh/CoO) with remarkable activity and selectivity towards propene hydroformylation. By increasing Rh mass loading, isolated Rh atoms switch to aggregated clusters of different atomicity. During the hydroformylation, Rh/CoO achieves the optimal selectivity of 94.4% for butyraldehyde and the highest turnover frequency number of 2,065 h(-1) among the obtained atomic-scale Rh-based catalysts. Mechanistic studies reveal that a structural reconstruction of Rh single atoms in Rh/CoO occurs during the catalytic process, facilitating the adsorption and activation of reactants. In kinetic view, linear products are determined as the dominating products by analysing reaction paths deriving from the two most stable co-adsorbed configurations. As a bridge of homogeneous and heterogeneous catalysis, single-atom catalysts can be potentially applied in other industrial reactions.
Wang, Liangbing; Zhang, Wenbo; Wang, Shenpeng; Gao, Zehua; Luo, Zhiheng; Wang, Xu; Zeng, Rui; Li, Aowen; Li, Hongliang; Wang, Menglin; Zheng, Xusheng; Zhu, Junfa; Zhang, Wenhua; Ma, Chao; Si, Rui; Zeng, Jie
2016-12-01
Rh-based heterogeneous catalysts generally have limited selectivity relative to their homogeneous counterparts in hydroformylation reactions despite of the convenience of catalyst separation in heterogeneous catalysis. Here, we develop CoO-supported Rh single-atom catalysts (Rh/CoO) with remarkable activity and selectivity towards propene hydroformylation. By increasing Rh mass loading, isolated Rh atoms switch to aggregated clusters of different atomicity. During the hydroformylation, Rh/CoO achieves the optimal selectivity of 94.4% for butyraldehyde and the highest turnover frequency number of 2,065 h-1 among the obtained atomic-scale Rh-based catalysts. Mechanistic studies reveal that a structural reconstruction of Rh single atoms in Rh/CoO occurs during the catalytic process, facilitating the adsorption and activation of reactants. In kinetic view, linear products are determined as the dominating products by analysing reaction paths deriving from the two most stable co-adsorbed configurations. As a bridge of homogeneous and heterogeneous catalysis, single-atom catalysts can be potentially applied in other industrial reactions.
Amoeba-Inspired Heuristic Search Dynamics for Exploring Chemical Reaction Paths.
Aono, Masashi; Wakabayashi, Masamitsu
2015-09-01
We propose a nature-inspired model for simulating chemical reactions in a computationally resource-saving manner. The model was developed by extending our previously proposed heuristic search algorithm, called "AmoebaSAT [Aono et al. 2013]," which was inspired by the spatiotemporal dynamics of a single-celled amoeboid organism that exhibits sophisticated computing capabilities in adapting to its environment efficiently [Zhu et al. 2013]. AmoebaSAT is used for solving an NP-complete combinatorial optimization problem [Garey and Johnson 1979], "the satisfiability problem," and finds a constraint-satisfying solution at a speed that is dramatically faster than one of the conventionally known fastest stochastic local search methods [Iwama and Tamaki 2004] for a class of randomly generated problem instances [ http://www.cs.ubc.ca/~hoos/5/benchm.html ]. In cases where the problem has more than one solution, AmoebaSAT exhibits dynamic transition behavior among a variety of the solutions. Inheriting these features of AmoebaSAT, we formulate "AmoebaChem," which explores a variety of metastable molecules in which several constraints determined by input atoms are satisfied and generates dynamic transition processes among the metastable molecules. AmoebaChem and its developed forms will be applied to the study of the origins of life, to discover reaction paths for which expected or unexpected organic compounds may be formed via unknown unstable intermediates and to estimate the likelihood of each of the discovered paths.
Amoeba-Inspired Heuristic Search Dynamics for Exploring Chemical Reaction Paths
Aono, Masashi; Wakabayashi, Masamitsu
2015-09-01
We propose a nature-inspired model for simulating chemical reactions in a computationally resource-saving manner. The model was developed by extending our previously proposed heuristic search algorithm, called "AmoebaSAT [Aono et al. 2013]," which was inspired by the spatiotemporal dynamics of a single-celled amoeboid organism that exhibits sophisticated computing capabilities in adapting to its environment efficiently [Zhu et al. 2013]. AmoebaSAT is used for solving an NP-complete combinatorial optimization problem [Garey and Johnson 1979], "the satisfiability problem," and finds a constraint-satisfying solution at a speed that is dramatically faster than one of the conventionally known fastest stochastic local search methods [Iwama and Tamaki 2004] for a class of randomly generated problem instances [http://www.cs.ubc.ca/~hoos/5/benchm.html]. In cases where the problem has more than one solution, AmoebaSAT exhibits dynamic transition behavior among a variety of the solutions. Inheriting these features of AmoebaSAT, we formulate "AmoebaChem," which explores a variety of metastable molecules in which several constraints determined by input atoms are satisfied and generates dynamic transition processes among the metastable molecules. AmoebaChem and its developed forms will be applied to the study of the origins of life, to discover reaction paths for which expected or unexpected organic compounds may be formed via unknown unstable intermediates and to estimate the likelihood of each of the discovered paths.
Lim, Chong Wee
CaF2-structure CoSi2 layers were formed on Si(001) by reactive deposition epitaxy (RDE) and compared with CoSi2 layers obtained by conventional solid phase growth (SPG). In the case of RDE, CoSi 2 formation occurred during Co deposition at elevated temperature while for SPG, Co was deposited at 25°C and silicidation took place during subsequent annealing. My results demonstrate that RDE CoSi2 layers are epitaxial with a cube-on-cube relationship, 001CoSi2 ‖001Si and 100CoSi2 ‖100 Si . In contrast, SPG films are polycrystalline with a mixed 111/002/022/112 orientation. I attribute the striking difference to rapid Co diffusion during RDE for which the high Co/Si reactivity gives rise to a flux-limited reaction resulting in the direct formation of the disilicide phase. Initial formation of CoSi2(001) follows the Volmer-Weber mode with two families of island shapes: inverse pyramids and platelets. The rectangular-based pyramidal islands extend along orthogonal directions, bounded by four {111} CoSi2/Si interfaces, and grow with a cube-on-cube orientation with respect to Si(001). Platelet-shaped islands are bounded across their long directions by {111} twin planes and their narrow directions by 511CoSi2 ‖111Si interfaces. The top and bottom surfaces are {22¯1}, with 22¯1 CoSi2‖001 Si , and {1¯1¯1}, with 1¯1¯ 1CoSi2‖ 11¯1Si , respectively. The early stages of film growth (tCo ≤ 13 A) are dominated by the twinned platelets due to a combination of higher nucleation rates and rapid elongation along preferred directions. However, at tCo ≥ 13 A, island coalescence becomes significant as orthogonal platelets intersect and block elongation along fast growth directions. Further island growth becomes dominated by the untwinned islands. I show that high-flux low-energy Ar+ ion irradiation during RDE growth dramatically increases the area fraction of untwinned regions from 0.17 in films grown under standard magnetically balanced conditions in which the ratio
Transition path sampling with quantum/classical mechanics for reaction rates.
Gräter, Frauke; Li, Wenjin
2015-01-01
Predicting rates of biochemical reactions through molecular simulations poses a particular challenge for two reasons. First, the process involves bond formation and/or cleavage and thus requires a quantum mechanical (QM) treatment of the reaction center, which can be combined with a more efficient molecular mechanical (MM) description for the remainder of the system, resulting in a QM/MM approach. Second, reaction time scales are typically many orders of magnitude larger than the (sub-)nanosecond scale accessible by QM/MM simulations. Transition path sampling (TPS) allows to efficiently sample the space of dynamic trajectories from the reactant to the product state without an additional biasing potential. We outline here the application of TPS and QM/MM to calculate rates for biochemical reactions, by means of a simple toy system. In a step-by-step protocol, we specifically refer to our implementation within the MD suite Gromacs, which we have made available to the research community, and include practical advice on the choice of parameters.
Role of (, ) reactions in ADS, IAEA-benchmark and the Dubna Cascade Code
V Kumar; Harphool Kumawat; Manish Sharma
2007-02-01
Dubna Cascade Code (version-2004) has been used for the Monte Carlo simulation of the 1500 MW accelerator driven sub-critical system (ADS) with 233U + 232Th fuel using the IAEA benchmark. Neutron spectrum, cross-section of (, ) reactions, isotopic yield, heat spectra etc. are simulated. Many of these results that help in understanding the IAEA benchmark are presented. It is revealed that the code predicts the proton beam current required for the 1500 MW ADS for eff = 0.98 to be 11.6 mA. Radial distribution of heat is fairly in agreement with other codes like the EA-MC and it needs nearly 1% less enrichment than given by other codes. This may be because the code takes care of the role of larger order of the (, ) reactions. It is emphasized that there is a strong need to study (, ) reactions both theoretically and experimentally for better design.
Investigation at the atomic level of homologous enzymes reveals distinct reaction paths
Zoi, Ioanna; Schwartz, Steven D.
2015-03-01
Bacterial enzymes Escherichia coli and Vibrio cholerae 5' -Methylthioadenosine nucleosidases (MTANs) have different binding affinities for the same transition state analogue. This was surprising as these enzymes share 60% sequence identity, have almost identical active sites and act under the same mechanism. We performed Transition Path Sampling simulations of both enzymes to reveal the atomic details of the catalytic chemical step, to explain the inhibitor affinity differences. Unlike EcMTAN, VcMTAN has multiple distinct transition states, which is an indication that multiple sets of coordinated protein motions can reach a transition state. We also identified the important residues that participate in each enzyme's reaction coordinate and explained their contribution. Subtle dynamic differences manifest in difference of reaction coordinate and transition state structure and also suggest that MTANs differ from most ribosyl transferases. As experimental approaches report averages regarding reaction coordinate information, this study offers, previously unavailable, detailed knowledge to the explanation of bacterial MTANs catalytic mechanism, and could have a significant impact on pharmaceutical design. We acknowledge the support of the National Institutes of Health through Grant GM068036.
Mixed quantum-classical reaction path dynamics of C2H5F --> C2H4 + HF.
Stopera, Christopher J; Bladow, Landon L; Thweatt, W David; Page, Michael
2008-11-20
A mixed quantum-classical method for calculating product energy partitioning based on a reaction path Hamiltonian is presented and applied to HF elimination from fluoroethane. The goal is to describe the effect of the potential energy release on the product energies using a simple model of quantized transverse vibrational modes coupled to a classical reaction path via the path curvature. Calculations of the minimum energy path were done at the B3LYP/6-311++G(2d,2p) and MP2/6-311++G** levels of theory, followed by energy-partitioning dynamics calculations. The results for the final HF vibrational state distribution were found to be in good qualitative agreement with both experimental studies and quasiclassical trajectory simulations.
Chemical reaction path modeling of hydrothermal processes on Mars: Preliminary results
Plumlee, Geoffrey S.; Ridley, W. Ian
1992-01-01
Hydrothermal processes are thought to have had significant roles in the development of surficial mineralogies and morphological features on Mars. For example, a significant proportion of the Martian soil could consist of the erosional products of hydrothermally altered impact melt sheets. In this model, impact-driven, vapor-dominated hydrothermal systems hydrothermally altered the surrounding rocks and transported volatiles such as S and Cl to the surface. Further support for impact-driven hydrothermal alteration on Mars was provided by studies of the Ries crater, Germany, where suevite deposits were extensively altered to montmorillonite clays by inferred low-temperature (100-130 C) hydrothermal fluids. It was also suggested that surface outflow from both impact-driven and volcano-driven hydrothermal systems could generate the valley networks, thereby eliminating the need for an early warm wet climate. We use computer-driven chemical reaction path calculation to model chemical processes which were likely associated with postulated Martian hydrothermal systems.
U.S. Sodium Fast Reactor Codes and Methods: Current Capabilities and Path Forward
Brunett, A. J.; Fanning, T. H.
2017-06-26
The United States has extensive experience with the design, construction, and operation of sodium cooled fast reactors (SFRs) over the last six decades. Despite the closure of various facilities, the U.S. continues to dedicate research and development (R&D) efforts to the design of innovative experimental, prototype, and commercial facilities. Accordingly, in support of the rich operating history and ongoing design efforts, the U.S. has been developing and maintaining a series of tools with capabilities that envelope all facets of SFR design and safety analyses. This paper provides an overview of the current U.S. SFR analysis toolset, including codes such as SAS4A/SASSYS-1, MC2-3, SE2-ANL, PERSENT, NUBOW-3D, and LIFE-METAL, as well as the higher-fidelity tools (e.g. PROTEUS) being integrated into the toolset. Current capabilities of the codes are described and key ongoing development efforts are highlighted for some codes.
Wong, Kin-Yiu; Xu, Yuqing; Xu, Liang
2015-11-01
Enzymatic reactions are integral components in many biological functions and malfunctions. The iconic structure of each reaction path for elucidating the reaction mechanism in details is the molecular structure of the rate-limiting transition state (RLTS). But RLTS is very hard to get caught or to get visualized by experimentalists. In spite of the lack of explicit molecular structure of the RLTS in experiment, we still can trace out the RLTS unique "fingerprints" by measuring the isotope effects on the reaction rate. This set of "fingerprints" is considered as a most direct probe of RLTS. By contrast, for computer simulations, oftentimes molecular structures of a number of TS can be precisely visualized on computer screen, however, theoreticians are not sure which TS is the actual rate-limiting one. As a result, this is an excellent stage setting for a perfect "marriage" between experiment and theory for determining the structure of RLTS, along with the reaction mechanism, i.e., experimentalists are responsible for "fingerprinting", whereas theoreticians are responsible for providing candidates that match the "fingerprints". In this Review, the origin of isotope effects on a chemical reaction is discussed from the perspectives of classical and quantum worlds, respectively (e.g., the origins of the inverse kinetic isotope effects and all the equilibrium isotope effects are purely from quantum). The conventional Bigeleisen equation for isotope effect calculations, as well as its refined version in the framework of Feynman's path integral and Kleinert's variational perturbation (KP) theory for systematically incorporating anharmonicity and (non-parabolic) quantum tunneling, are also presented. In addition, the outstanding interplay between theory and experiment for successfully deducing the RLTS structures and the reaction mechanisms is demonstrated by applications on biochemical reactions, namely models of bacterial squalene-to-hopene polycyclization and RNA 2'-O
YANG,En-Cui(杨恩翠); ZHAO,Xiao-Jun(赵小军); TIAN,Peng(田鹏); HAO,Jin-Ku(郝金库)
2004-01-01
The two possible reaction paths of producing ethane on coupling reaction of methane through plasma were theoretically investigated by B3LYP and MP2 methods with 6-311G* respectively and further compared with the previous results calculated from B3LYP/6-31G*.The new investigated results consistently confirmed the previous conclusion.And the influences of the calculation methods and basis sets on the calculated results were also discussed.
Determination of 68Ga production parameters by different reactions using ALICE and TALYS codes
Mahdi Sadeghi; Tayeb Kakavand; Leila Mokhtari; Zohreh Gholamzadeh
2009-02-01
Gallium-68 (1/2 = 68 min, + = 89%) is an important positron-emitting radionuclide for positron emission tomography and used in nuclear medicine for diagnosing tumours. This study gives a suitable reaction to produce 68Ga. Gallium-68 excitation function via 68Zn(, ) 68Ga, 68Zn(, 2) 68Ga, 70Zn(, 3) 68Ga and 65Cu(, ) 68Ga reactions were calculated by ALICE-91 and TALYS-1.0 codes. The calculated excitation function of 68Zn(, ) 68Ga reaction was compared with the reported measurement and evaluations. Requisite thickness of the targets was obtained by SRIM code for each reaction. The 68Ga production yield was evaluated using excitation function and stopping power.
Yu, Pengfei; Wang, Hailong; Chen, Jianyong; Shen, Shengping
2017-07-01
In this study, the conservation laws οf dissipative mechanical-diffusion-electrochemical reaction system are systematically obtained based on Noether's theorem. According to linear, irreversible thermodynamics, dissipative phenomena can be described by an irreversible force and an irreversible flow. Additionally, the Lagrange function, L and the generalized Hamilton least-action principle are proposed to be used to obtain the conservation integrals. A group of these integrals, including the J-, M-, and L-integrals, can be then obtained using the classical Noether approach for dissipative processes. The relation between the J-integral and the energy release rate is illustrated. The path-independence of the J-integral is then proven. The J-integral, derived based on Noether's theorem, is a line integral, contrary to the propositions of existing published works that describe it both as a line and an area integral. Herein, we prove that the outcomes are identical, and identify the physical meaning of the area integral, a concept that was not explained previously. To show that the J-integral can dominate the distribution of the corresponding field quantities, an example of a partial, stress-diffusion coupling process is disscussed.
The solubility of (Ba,Sr)SO 4 precipitates: Thermodynamic equilibrium and reaction path analysis
Felmy, Andrew R.; Rai, Dhanpat; Moore, Dean A.
1993-09-01
The solubility of (Ba,Sr)SO 4 precipitates, varying in SrSO 4 mole fraction from 0.05-0.90, was investigated at room temperature with an equilibration period extending to almost three years. The data show that on or before 315 days of equilibration the precipitates reach a reversible equilibrium with the aqueous solution. The reversibility of this equilibrium was verified both by the attainment of steady-state concentrations with time and by heating the samples to perturb the equilibrium and then observing the slow return to the initial equilibrium state. The dissolution of the (Ba,Sr)SO 4 precipitates does not, in general, follow limiting reaction paths as defined by the Lippmann solutus or stoichiometric dissolution curves. In addition, activity coefficient calculations for the BaSO 4 and SrSO 4 components of the solid phase, using either total bulk analysis or near-surface analysis of the component mole fractions, do not satisfy the Gibbs-Duhem equation, demonstrating that a single solid-solution phase does not control both the aqueous Ba and Sr concentrations. Instead, our long-term equilibration data can be explained by the unavoidable formation of small amounts of barite and substitution of Sr into a solid-solution phase with the BaSO 4 component of the solid-solution phase never reaching thermodynamic equilibrium with the aqueous phase.
SurfKin: an ab initio kinetic code for modeling surface reactions.
Le, Thong Nguyen-Minh; Liu, Bin; Huynh, Lam K
2014-10-05
In this article, we describe a C/C++ program called SurfKin (Surface Kinetics) to construct microkinetic mechanisms for modeling gas-surface reactions. Thermodynamic properties of reaction species are estimated based on density functional theory calculations and statistical mechanics. Rate constants for elementary steps (including adsorption, desorption, and chemical reactions on surfaces) are calculated using the classical collision theory and transition state theory. Methane decomposition and water-gas shift reaction on Ni(111) surface were chosen as test cases to validate the code implementations. The good agreement with literature data suggests this is a powerful tool to facilitate the analysis of complex reactions on surfaces, and thus it helps to effectively construct detailed microkinetic mechanisms for such surface reactions. SurfKin also opens a possibility for designing nanoscale model catalysts.
Tian, Jun-Long; Li, Xian; Yan, Shi-Wei; Wu, Xi-Zhen; Li, Zhu-Xia
2009-08-01
the collision of very heavy nuclei 197Au+197Au at 15 A MeV has been studied within the improved quantum molecular dynamics model. A class of ternary events satisfying nearly complete balance of mass numbers is selected. The experimental mass distributions for the system 197Au+197Au ternary fission fragments, the heaviest (A1), the intermediate (A2) and the lightest (A3), are reproduced well. The mean free path of nucleons in the reaction system is studied and the shorter mean free path is responsible for the ternary fission with three mass comparable fragments, in which the two-body dissipation mechanism plays a dominant role.
Cotter, Simon L.
2016-10-01
Efficient analysis and simulation of multiscale stochastic systems of chemical kinetics is an ongoing area for research, and is the source of many theoretical and computational challenges. In this paper, we present a significant improvement to the constrained approach, which is a method for computing effective dynamics of slowly changing quantities in these systems, but which does not rely on the quasi-steady-state assumption (QSSA). The QSSA can cause errors in the estimation of effective dynamics for systems where the difference in timescales between the "fast" and "slow" variables is not so pronounced. This new application of the constrained approach allows us to compute the effective generator of the slow variables, without the need for expensive stochastic simulations. This is achieved by finding the null space of the generator of the constrained system. For complex systems where this is not possible, or where the constrained subsystem is itself multiscale, the constrained approach can then be applied iteratively. This results in breaking the problem down into finding the solutions to many small eigenvalue problems, which can be efficiently solved using standard methods. Since this methodology does not rely on the quasi steady-state assumption, the effective dynamics that are approximated are highly accurate, and in the case of systems with only monomolecular reactions, are exact. We will demonstrate this with some numerics, and also use the effective generators to sample paths of the slow variables which are conditioned on their endpoints, a task which would be computationally intractable for the generator of the full system.
Reaction paths and equilibrium end-points in solid-solution aqueous-solution systems
Glynn, P.D.; Reardon, E.J.; Plummer, L.N.; 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.
Maximally Distant Codes Allocation Using Chemical Reaction Optimization with Enhanced Exploration
Taisir Eldos
2016-01-01
Full Text Available Error correcting codes, also known as error controlling codes, are sets of codes with redundancy that provides for error detection and correction, for fault tolerant operations like data transmission over noisy channels or data retention using storage media with possible physical defects. The challenge is to find a set of m codes out of 2n available n-bit combinations, such that the aggregate hamming distance among those codewords and/or the minimum distance is maximized. Due to the prohibitively large solution spaces of practically sized problems, greedy algorithms are used to generate quick and dirty solutions. However, modern evolutionary search techniques like genetic algorithms, swarm particles, gravitational search, and others, offer more feasible solutions, yielding near optimal solutions in exchange for some computational time. The Chemical Reaction Optimization (CRO, which is inspired by the molecular reactions towards a minimal energy state, emerged recently as an efficient optimization technique. However, like the other techniques, its internal dynamics are hard to control towards convergence, yielding poor performance in many situations. In this research, we proposed an enhanced exploration strategy to overcome this problem, and compared it with the standard threshold based exploration strategy in solving the maximally distant codes allocation problem. Test results showed that the enhancement provided better performance on most metrics.
Lin, Ping; Yang, Weitao; Pedersen, Lars C.; Negishi, Masa; Pedersen, Lee G.
The enzymatic transfer of a sulfuryl group from the ubiquitous biological source of sulfate 3?-phosphoadenosine 5?-phosphosulfate (PAPS) to estrogen is investigated by the pseudo-bond quantum mechanical/molecular mechanical method (QM/MM) method. Calculations of the reaction path are performed starting with models based on two crystal structures, which differ in information about the cofactor and substrates. In addition, a subsequent relaxation of the enzyme was performed with the found transition state frozen, followed by redetermination of the path. An activation barrier of 22 kcal/mol is estimated. The reaction mechanism features a proton transfer from the estrogen to a catalytic histidine followed by the rate determining SO3 transfer. The mechanism found is largely dissociative.
Mattson, Earl [Idaho National Lab. (INL), Idaho Falls, ID (United States); Smith, Robert [Idaho National Lab. (INL), Idaho Falls, ID (United States); Fujita, Yoshiko [Idaho National Lab. (INL), Idaho Falls, ID (United States); McLing, Travis [Idaho National Lab. (INL), Idaho Falls, ID (United States); Neupane, Ghanashyam [Idaho National Lab. (INL), Idaho Falls, ID (United States); Palmer, Carl [Idaho National Lab. (INL), Idaho Falls, ID (United States); Reed, David [Idaho National Lab. (INL), Idaho Falls, ID (United States); Thompson, Vicki [Idaho National Lab. (INL), Idaho Falls, ID (United States)
2015-03-01
The project was aimed at demonstrating that the geothermometric predictions can be improved through the application of multi-element reaction path modeling that accounts for lithologic and tectonic settings, while also accounting for biological influences on geochemical temperature indicators. The limited utilization of chemical signatures by individual traditional geothermometer in the development of reservoir temperature estimates may have been constraining their reliability for evaluation of potential geothermal resources. This project, however, was intended to build a geothermometry tool which can integrate multi-component reaction path modeling with process-optimization capability that can be applied to dilute, low-temperature water samples to consistently predict reservoir temperature within ±30 °C. The project was also intended to evaluate the extent to which microbiological processes can modulate the geochemical signals in some thermal waters and influence the geothermometric predictions.
Modification of EXIFON code and analysis of O16+n reactions in En=20-50 MeV
Murata, Toru [Nippon Nuclear Fuel Development Co. Ltd., Oarai, Ibaraki (Japan)
1997-03-01
To evaluate the nuclear data concerning neutron induced reactions of O-16 and N-14 in the incident energy range of 20-50 MeV, the statistical multistep reaction code EXIFON was modified to include the outgoing channels of deuteron, triton and He-3. The calculated double differential cross sections (DDXs) with the modified code are compared with experimental DDXs. (author)
A reaction-diffusion-based coding rate control mechanism for camera sensor networks.
Yamamoto, Hiroshi; Hyodo, Katsuya; Wakamiya, Naoki; Murata, Masayuki
2010-01-01
A wireless camera sensor network is useful for surveillance and monitoring for its visibility and easy deployment. However, it suffers from the limited capacity of wireless communication and a network is easily overflown with a considerable amount of video traffic. In this paper, we propose an autonomous video coding rate control mechanism where each camera sensor node can autonomously determine its coding rate in accordance with the location and velocity of target objects. For this purpose, we adopted a biological model, i.e., reaction-diffusion model, inspired by the similarity of biological spatial patterns and the spatial distribution of video coding rate. Through simulation and practical experiments, we verify the effectiveness of our proposal.
Development of the SPIKE code for analysis of the sodium-water reaction
Hwang, Sung Tai; Park, Jin Ho; Choi, Jong Hyeun; Kim, Tae Joon [Korea Atomic Energy Research Institute, Taejon (Korea)
1998-08-01
In the secondary loop of liquid metal reactors, including SG, water leak into sodium causes the sudden increase of pressure by the H{sub 2} and heat generated from reaction. At few miliseconds after leak, a sharp and short-lived increase of pressure is generated and its propagation depends on the acoustic constraint characteristics of secondary loop. As increasing leak amount of water, another pressure increase is caused by H{sub 2} and its transients depends on the resistance of pressure opening system, such as rupture disc. For prediction of the transients of initial spike pressure, a code of SPIKE was developed. The code was based on the following simplifications and assumptions: combination of total and half release of H{sub 2} rate, spherical shape of H{sub 2} bubble, compressible and Newtonian fluid for sodium. The program was built in FOTRAN language and consisted of 5 modules. Several sample calculations were performed to test the code and to determine the scale down factor of experimental facilities for experimental verification of the code: parameter study of the variables in chemical reaction model, comparison study with results calculated by superposition methods for simple piping structures, comparison study with results calculated by previous researchers, and calculation for KALIMER models of various size. With these calculation results, the generally predicted phenomena of sodium water reaction can be explained and the calculated ones by SPIKE code were well agreed with the previous study. And the scale down factor can be determined. (author). 88 refs., 99 figs., 39 tabs.
Nonelastic nuclear reactions induced by light ions with the BRIEFF code
Duarte, H
2010-01-01
The intranuclear cascade (INC) code BRIC has been extended to compute nonelastic reactions induced by light ions on target nuclei. In our approach the nucleons of the incident light ion move freely inside the mean potential of the ion in its center-of-mass frame while the center-of-mass of the ion obeys to equations of motion dependant on the mean nuclear+Coulomb potential of the target nucleus. After transformation of the positions and momenta of the nucleons of the ion into the target nucleus frame, the collision term between the nucleons of the target and of the ion is computed taking into account the partial or total breakup of the ion. For reactions induced by low binding energy systems like deuteron, the Coulomb breakup of the ion at the surface of the target nucleus is an important feature. Preliminary results of nucleon production in light ion induced reactions are presented and discussed.
Frauzem, Rebecca; Kongpanna, Pichayapan; Roh, Kosan
carbonate (DMC) [2]. In this work, through a computer-aided framework for process network synthesis-design, a network of conversion processes that all use emitted CO2 is investigated. CO2 is emitted into the environment from various sources: power generation, industrial processes, transportation...... and commercial processes. Within these there are high-purity emissions and low-purity emissions. Rather than sending these to the atmosphere, it is possible to collect them and use them for other purposes. Targeting some of the largest contributors: power generation, manufacturing, chemical industry...... through the reactions. Studies and detailed simulations have been performed on CO2 conversion to methanol, synthesis gas processes, dimethyl carbonate production, and other processes. The detailed simulations are performed on the paths that are selected based on basic calculations on each path. Then...
Gonzalez, Carlos A; Squitieri, Emilio; Franco, Hector J; Rincon, Luis C
2017-01-26
The Kohn-Sham density functional theory (DFT) formalism has been used to investigate the influence of the stationary behavior of the electron density (ρ(r⃗;s)) along a minimum energy path on the corresponding stationary conditions observed in the total potential energy of the reactive system, information theory measures (Shannon information entropy and Onicescu information energy), and chemical reactivity indexes (the chemical hardness). The theoretical treatment presented in this work, combined with DFT calculations on 3 different test reactions: Ḣ' + H2, Ḣ' + CH4 and H(-) + CH4, suggest that for any reactive system, properties that can be cast as a functional of the electron density, must exhibit stationary points along the IRC path modulated by the corresponding stationary behavior of the electron density.
Marcos Antonio Klunk
Full Text Available ABSTRACTDiagenetic reactions, characterized by the dissolution and precipitation of minerals at low temperatures, control the quality of sedimentary rocks as hydrocarbon reservoirs. Geochemical modeling, a tool used to understand diagenetic processes, is performed through computer codes based on thermodynamic and kinetic parameters. In a comparative study, we reproduced the diagenetic reactions observed in Snorre Field reservoir sandstones, Norwegian North Sea. These reactions had been previously modeled in the literature using DISSOL-THERMAL code. In this study, we modeled the diagenetic reactions in the reservoirs using Geochemist's Workbench (GWB and TOUGHREACT software, based on a convective-diffusive-reactive model and on the thermodynamic and kinetic parameters compiled for each reaction. TOUGHREACT and DISSOL-THERMAL modeling showed dissolution of quartz, K-feldspar and plagioclase in a similar temperature range from 25 to 80°C. In contrast, GWB modeling showed dissolution of albite, plagioclase and illite, as well as precipitation of quartz, K-feldspar and kaolinite in the same temperature range. The modeling generated by the different software for temperatures of 100, 120 and 140°C showed similarly the dissolution of quartz, K-feldspar, plagioclase and kaolinite, but differed in the precipitation of albite and illite. At temperatures of 150 and 160°C, GWB and TOUGHREACT produced different results from the DISSOL-THERMAL, except for the dissolution of quartz, plagioclase and kaolinite. The comparative study allows choosing the numerical modeling software whose results are closer to the diagenetic reactions observed in the petrographic analysis of the modeled reservoirs.
Greef, Charles; Petropavlovskikh, Viatcheslav; Nilsen, Oyvind; Khattatov, Boris; Plam, Mikhail; Gardner, Patrick; Hall, John
2008-04-01
Small non-coding RNA sequences have recently been discovered as unique identifiers of certain bacterial species, raising the possibility that they can be used as highly specific Biowarfare Agent detection markers in automated field deployable integrated detection systems. Because they are present in high abundance they could allow genomic based bacterial species identification without the need for pre-assay amplification. Further, a direct detection method would obviate the need for chemical labeling, enabling a rapid, efficient, high sensitivity mechanism for bacterial detection. Surface Plasmon Resonance enhanced Common Path Interferometry (SPR-CPI) is a potentially market disruptive, high sensitivity dual technology that allows real-time direct multiplex measurement of biomolecule interactions, including small molecules, nucleic acids, proteins, and microbes. SPR-CPI measures differences in phase shift of reflected S and P polarized light under Total Internal Reflection (TIR) conditions at a surface, caused by changes in refractive index induced by biomolecular interactions within the evanescent field at the TIR interface. The measurement is performed on a microarray of discrete 2-dimensional areas functionalized with biomolecule capture reagents, allowing simultaneous measurement of up to 100 separate analytes. The optical beam encompasses the entire microarray, allowing a solid state detector system with no scanning requirement. Output consists of simultaneous voltage measurements proportional to the phase differences resulting from the refractive index changes from each microarray feature, and is automatically processed and displayed graphically or delivered to a decision making algorithm, enabling a fully automatic detection system capable of rapid detection and quantification of small nucleic acids at extremely sensitive levels. Proof-of-concept experiments on model systems and cell culture samples have demonstrated utility of the system, and efforts are in
Reconciling transition path time and rate measurements in reactions with large entropic barriers
Makarov, Dmitrii E.
2017-02-01
Recent experiments and simulation studies showed that protein/DNA folding barriers inferred from folding rates or from potentials of mean force are often much higher than the barriers estimated from the distributions of transition path times. Here a toy model is used to explain a possible origin of this effect: It is shown that when the transition in question involves an entropic barrier, the one-dimensional Langevin model commonly used to interpret experimental data, while adequately predicting the transition rate, fails to describe the properties of the subset of the trajectories that form the transition path ensemble; the latter may still be describable in terms of a one-dimensional model, but with a different potential, just as observed experimentally.
Badin, E. J.; Calvin, M.
1950-02-01
A comparison of the rates of fixation of Carbon 14 dioxide in algae for the processes of photosynthesis, photoreduction and the hydrogen-oxygen-carbon dioxide dark reaction has been made. For the same series of experiments, rates of incorporation of tracer carbon into the separate soluble components using the radiogram method have been determined. The mechanism of carbon dioxide uptake has been shown to occur via two distinct paths. In all cases studied, essentially the same compounds appear radioactive. The distribution with time, however, differs markedly.
Walch, Stephen P.; Rohlfing, Celeste Mcmichael; Melius, Carl F.; Bauschlicher, Charles W., Jr.
1988-01-01
The potential energy surface for the H + O2 to HO2(asterisk) to HO + O reaction has been investigated in the region of the minimum energy path using CASSCF/contracted CI (CCI) calculations with a large basis set. The results show no barrier for the addition of an H atom to O2, in agreement with previous studies. A crossing between the surface for electrostatic (OH dipole-O quadrupole) interaction and that for the formation of an O-O chemical bond, at r(infinity) of about 5.5 a(0), results in a small (about 0.5 kcal/mol) barrier.
Badin, Elmer J.; Calvin, Melvin
1950-02-01
A comparison of the rates of fixation of Carbon 14 dioxide in algae for the processes of photosynthesis, photoreduction and the hydrogen-oxygen-carbon dioxide dark reaction has been made. For the same series of experiments, rates of incorporation of tracer carbon into the separate soluble components using the radiogram method have been determined. The mechanism of carbon dioxide uptake has been shown to occur via two distinct paths. In all cases studied, essentially the same compounds appear radioactive. The distribution with time, however, differs markedly.
Atomic-scale study of transformation paths in unmixing and ordering reactions
Blavette, D.; Pareige-Schmuck, C.; Danoix, F. [CNRS, Mont Saint Aignan (France). Fac. des Sci. de Rouen; Stiller, K.
1997-06-01
The tomographic atom-probe (TAP) is a new high resolution nanoanalytical microscope, which provides three-dimensional maps of chemical heterogeneities in a metallic material on a near-atomic scale. Application of the TAP to unmixing and ordering in metallic alloys is discussed and illustrated through various examples (spinodal decomposition in FeCr ferritic phases, nucleation and growth of LI{sub 2} ordered precipitates in nickel based alloys, precipitation in maraging steels). The role of the TAP in the investigation of transformation paths in these systems is discussed. (orig.). 17 refs.
Chenel, A. [Laboratoire de Chimie Physique, UMR 8000 and CNRS, Université Paris-Sud, F-91405 Orsay (France); Meier, C. [Laboratoire Collisions, Agrégats, Réactivité, UMR 5589, IRSAMC, Université Paul Sabatier, F-31062 Toulouse (France); Dive, G. [Centre d’Ingéniérie des Protéines, Université de Liège, Sart Tilman, B6, B-4000 Liège (Belgium); Desouter-Lecomte, M. [Laboratoire de Chimie Physique, UMR 8000 and CNRS, Université Paris-Sud, F-91405 Orsay (France); Département de Chimie, Université de Liège, Bât B6c, Sart Tilman, B4000 Liège (Belgium)
2015-01-14
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.
Collins, Peter; Ezra, Gregory S; Wiggins, Stephen
2013-01-01
We study reaction dynamics on a model potential energy surface exhibiting post-transition state bifurcation in the vicinity of a valley ridge inflection point. We compute fractional yields of products reached after the VRI region is traversed, both with and without dissipation. It is found that apparently minor variations in the potential lead to significant changes in the reaction dynamics. Moreover, when dissipative effects are incorporated, the product ratio depends in a complicated and highly non-monotonic fashion on the dissipation parameter. Dynamics in the vicinity of the VRI point itself play essentially no role in determining the product ratio, except in the highly dissipative regime.
Joshi, Neeraj Kumar; Fuyuki, Masanori; Wada, Akihide
2014-02-20
Spectral and kinetic behavior of thermal cis-to-trans isomerization of 4-aminoazobenzene (AAB) is examined in various solvents of different polarities. In contrast to azobenzene (AB), it is found the rate of thermal isomerization of AAB is highly dependent on solvent polarity. Accelerated rates are observed in polar solvents as compared to nonpolar solvents. Moreover, a decrease in the barrier height with an increase in medium polarity is observed. Our observations suggest that inversion is the preferred pathway in cis-to-trans thermal isomerization in a nonpolar medium; however, in a polar medium, the isomerization path deviates from the inversion route and rotational behavior is incorporated. Differences in the kinetics and in mechanisms of isomerization in different media are rationalized in terms of modulation in barrier height by polarity of the medium and solute-solvent interaction. It is found that kinetics as well as the mechanism of thermal isomerization in AAB is controlled by the polarity of the medium.
Kuesters, Tim; Mueller, Thomas; Renner, Joerg
2016-04-01
different grain sizes (fluid reservoir was regularly sampled to monitor the compositional evolution (Na, K, Ca, Si, Al, Fe, and Mg) and pH. The temporal evolution of the fluid was compared to a numerical simulation which combines the iPhreeqC application library (thermodynamic calculations) with a self-coded FORTRAN program (dissolution / growth kinetic, mineral nucleation, crystal size distribution and reactive surface area). Experimental and modelling results both indicate a fast increase of Na, Ca, K and Si related to kinetically controlled dissolution of plg, Kfs and qtz. The concentrations of Al, Mg, and Fe reach a maximum in the first two days followed by a rapid decrease caused by clay mineral precipitation. Measured rates depend on the properties of the starting material controlling the effective element flux. The reaction path modelling based on new kinetic data constrained by our experiments provides a quantitative basis for a model of polycrystalline rocks that exhibits the potential for upscaling and thus an improved prediction of large scale reactive transport for EGS.
Assari, Amin; Mohammadi, Zargham
2017-09-01
Karst systems show high spatial variability of hydraulic parameters over small distances and this makes their modeling a difficult task with several uncertainties. Interconnections of fractures have a major role on the transport of groundwater, but many of the stochastic methods in use do not have the capability to reproduce these complex structures. A methodology is presented for the quantification of tortuosity using the single normal equation simulation (SNESIM) algorithm and a groundwater flow model. A training image was produced based on the statistical parameters of fractures and then used in the simulation process. The SNESIM algorithm was used to generate 75 realizations of the four classes of fractures in a karst aquifer in Iran. The results from six dye tracing tests were used to assign hydraulic conductivity values to each class of fractures. In the next step, the MODFLOW-CFP and MODPATH codes were consecutively implemented to compute the groundwater flow paths. The 9,000 flow paths obtained from the MODPATH code were further analyzed to calculate the tortuosity factor. Finally, the hydraulic conductivity values calculated from the dye tracing experiments were refined using the actual flow paths of groundwater. The key outcomes of this research are: (1) a methodology for the quantification of tortuosity; (2) hydraulic conductivities, that are incorrectly estimated (biased low) with empirical equations that assume Darcian (laminar) flow with parallel rather than tortuous streamlines; and (3) an understanding of the scale-dependence and non-normal distributions of tortuosity.
Path node coding and recognition for autonomous robot vision navigation%机器人视觉导航路径节点的编码与识别
厉广伟; 夏英杰; 王宁; 李金屏
2015-01-01
为了解决视觉导航机器人利用九宫格进行自主定位时,存在的识别算法的鲁棒性较差和实际操作繁杂等问题,实现视觉导航机器人的自主定位,设计一种路径节点的二进制圆环编码方案并进行解码识别研究.实验表明,机器人能够准确识别各个路径节点,有效地解决了机器人视觉导航中路径节点的编码和识别问题.%To solve the problems of poor robustness and complicated operation when the vision navigation robot determines its position by using nine-rectangle-grid.A binary ring coding scheme of path node was designed and decoding recognized.Experiments show that the robot can recognize path nodes correctly and solve the problem about the path node coding and recognition of the vision navigation robot.
Daschakraborty, Snehasis; Kiefer, Philip M; Miller, Yifat; Motro, Yair; Pines, Dina; Pines, Ehud; Hynes, James T
2016-03-10
The protonation of methylamine base CH3NH2 by carbonic acid H2CO3 within a hydrogen (H)-bonded complex in aqueous solution was studied via Car-Parrinello dynamics in the preceding paper (Daschakraborty, S.; Kiefer, P. M.; Miller, Y.; Motro, Y.; Pines, D.; Pines, E.; Hynes, J. T. J. Phys. Chem. B 2016, DOI: 10.1021/acs.jpcb.5b12742). Here some important further details of the reaction path are presented, with specific emphasis on the water solvent's role. The overall reaction is barrierless and very rapid, on an ∼100 fs time scale, with the proton transfer (PT) event itself being very sudden (water solvent changes little until the actual PT occurrence; this results from the very strong driving force for the reaction, as indicated by the very favorable acid-protonated base ΔpKa difference. Further solvent rearrangement follows immediately the sudden PT's production of an incipient contact ion pair, stabilizing it by establishment of equilibrium solvation. The solvent water's short time scale ∼120 fs response to the incipient ion pair formation is primarily associated with librational modes and H-bond compression of water molecules around the carboxylate anion and the protonated base. This is consistent with this stabilization involving significant increase in H-bonding of hydration shell waters to the negatively charged carboxylate group oxygens' (especially the former H2CO3 donor oxygen) and the nitrogen of the positively charged protonated base's NH3(+).
Reaction phases and diffusion paths in SiC/metal systems
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.)
Sikora, Jacqueline R; Rauzan, Brittany; Stegemann, Rachel; Deckert, Alice
2013-08-01
Evidence for unexpected off-path intermediates to DNA duplex formation is presented. These off-path intermediates are shown to involve unimolecular and, in one case, bimolecular structure in one of the single strands of complementary DNA. Three models are developed to account for the observed single-stranded structures that are formed in parallel with duplex formation. These models are applied to the analysis of stopped-flow data for eight different nonself-complementary duplex formation reactions in order to extract the elementary rate constant for formation of the duplex from the complementary random coil single-stranded DNA. The free energy of activation (at 25 °C) for the denaturation of each duplex is calculated from these data and is shown to have a linear correlation to the overall standard free energy for duplex formation (also at 25 °C). Duplexes that contain mismatches obey a parallel linear free-energy (LFE) relationship with a y-intercept that is greater than that of duplexes without mismatches. Slopes near unity for the LFE relationships indicate that all duplexes go through an early, unstructured transition state.
Blaschke, D.; Ebert, D.
2017-08-01
For the investigation of back-reactions of composite mesons in the NJL model, a variational path-integral treatment is formulated which yields an effective action Aeff [Dσ ,Dπ ; S ], depending on the propagators Dσ, Dπ of σ- and π-mesons and on the full quark propagator S. The stationarity conditions δAeff / δS = 0, δAeff / δDσ = 0, δAeff / δDπ = 0, then lead to coupled Schwinger-Dyson (SD) equations for the quark self-energy and the meson polarization functions. These results reproduce and extend results of the so-called ;Φ-derivable; approach and provide a functional formulation for diagrammatic resummations of 1 /Nc -corrections in the NJL model. Finally, we perform a low-momentum estimate of the quark and meson loop contributions to the polarization function of the pion and on this basis discuss the Goldstone theorem.
Feasibility study of nuclear transmutation by negative muon capture reaction using the PHITS code
Abe, Shin-ichiro; Sato, Tatsuhiko
2016-06-01
Feasibility of nuclear transmutation of fission products in high-level radioactive waste by negative muon capture reaction is investigated using the Particle and Heave Ion Transport code System (PHITS). It is found that about 80 % of stopped negative muons contribute to transmute target nuclide into stable or short-lived nuclide in the case of 135Cs, which is one of the most important nuclide in the transmutation. The simulation result also indicates that the position of transmutation is controllable by changing the energy of incident negative muon. Based on our simulation, it takes approximately 8.5 × 108years to transmute 500 g of 135Cs by negative muon beam with the highest intensity currently available.
Martins, H. F.; Shi, K.; Thomsen, B. C.; Martin-Lopez, S.; Gonzalez-Herraez, M.; Savory, S. J.
2017-04-01
Recently, it has been demonstrated that by recovering the amplitude and phase of the backscattered optical signal, a ΦOTDR using pulse coding can be treated as a fully linear system in terms of trace coding/decoding, thus allowing for the use of tens of thousands of bits with a dramatic improvement of the system performance. In this communication, as a continuation of previous work by the same authors, a preliminary study aiming at characterizing the limits of the system in terms of maximum usable code length is presented. Using a code exceeding 1million bits over a duration of 0.26ms, it is observed that fiber optical path variations exceeding ≍π occurring over a time inferior to the pulse code length can lead to localized fading in the ΦOTDR trace. The occurrence, positions and form of the fading points along the ΦOTDR trace is observed to be strongly dependent on the type, frequency and amplitude of the perturbations applied to the fiber.
EXTENSION OF THE NUCLEAR REACTION MODEL CODE EMPIRE TO ACTINIDES NUCLEAR DATA EVALUATION.
CAPOTE,R.; SIN, M.; TRKOV, A.; HERMAN, M.; CARLSON, B.V.; OBLOZINSKY, P.
2007-04-22
Recent extensions and improvements of the EMPIRE code system are outlined. They add new capabilities to the code, such as prompt fission neutron spectra calculations using Hauser-Feshbach plus pre-equilibrium pre-fission spectra, cross section covariance matrix calculations by Monte Carlo method, fitting of optical model parameters, extended set of optical model potentials including new dispersive coupled channel potentials, parity-dependent level densities and transmission through numerically defined fission barriers. These features, along with improved and validated ENDF formatting, exclusive/inclusive spectra, and recoils make the current EMPIRE release a complete and well validated tool for evaluation of nuclear data at incident energies above the resonance region. The current EMPIRE release has been used in evaluations of neutron induced reaction files for {sup 232}Th and {sup 231,233}Pa nuclei in the fast neutron region at IAEA. Triple-humped fission barriers and exclusive pre-fission neutron spectra were considered for the fission data evaluation. Total, fission, capture and neutron emission cross section, average resonance parameters and angular distributions of neutron scattering are in excellent agreement with the available experimental data.
Code C# for chaos analysis of relativistic many-body systems with reactions
Grossu, I. V.; Besliu, C.; Jipa, Al.; Stan, E.; Esanu, T.; Felea, D.; Bordeianu, C. C.
2012-04-01
In this work we present a reaction module for “Chaos Many-Body Engine” (Grossu et al., 2010 [1]). Following our goal of creating a customizable, object oriented code library, the list of all possible reactions, including the corresponding properties (particle types, probability, cross section, particle lifetime, etc.), could be supplied as parameter, using a specific XML input file. Inspired by the Poincaré section, we propose also the “Clusterization Map”, as a new intuitive analysis method of many-body systems. For exemplification, we implemented a numerical toy-model for nuclear relativistic collisions at 4.5 A GeV/c (the SKM200 Collaboration). An encouraging agreement with experimental data was obtained for momentum, energy, rapidity, and angular π distributions. Catalogue identifier: AEGH_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGH_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 184 628 No. of bytes in distributed program, including test data, etc.: 7 905 425 Distribution format: tar.gz Programming language: Visual C#.NET 2005 Computer: PC Operating system: Net Framework 2.0 running on MS Windows Has the code been vectorized or parallelized?: Each many-body system is simulated on a separate execution thread. One processor used for each many-body system. RAM: 128 Megabytes Classification: 6.2, 6.5 Catalogue identifier of previous version: AEGH_v1_0 Journal reference of previous version: Comput. Phys. Comm. 181 (2010) 1464 External routines: Net Framework 2.0 Library Does the new version supersede the previous version?: Yes Nature of problem: Chaos analysis of three-dimensional, relativistic many-body systems with reactions. Solution method: Second order Runge-Kutta algorithm for simulating relativistic many-body systems with reactions
Effect of low and high heating rates on reaction path of Ni(V)/Al multilayer
Maj, Łukasz, E-mail: l.maj@imim.pl [Institute of Metallurgy and Materials Science, Polish Academy of Sciences, 25 Reymonta St., 30-059 Kraków (Poland); Morgiel, Jerzy; Szlezynger, Maciej [Institute of Metallurgy and Materials Science, Polish Academy of Sciences, 25 Reymonta St., 30-059 Kraków (Poland); Bała, Piotr; Cios, Grzegorz [AGH University of Science and Technology, Academic Centre for Materials and Nanotechnology, 30 Kawiory St., 30-055 Kraków (Poland)
2017-06-01
The effect of heating rates of Ni(V)/Al NanoFoils{sup ®} was investigated with transmission electron microscopy (TEM). The Ni(V)/Al were subjected to heating by using differential scanning calorimetry (DSC), in-situ TEM or electric pulse. Local chemical analysis was carried out using energy dispersive X-ray spectroscopy (EDS). Phase analysis was done with X-ray diffractions (XRD) and selected area electron diffractions (SAED). The experiments showed that slow heating in DSC results in development of separate exothermic effects at ∼230 °C, ∼280 °C and ∼390 °C, corresponding to precipitation of Al{sub 3}Ni, Al{sub 3}Ni{sub 2} and NiAl phases, respectively, i.e. like in vanadium free Ni/Al multilayers. Further heating to 700 °C allowed to obtain a single phase NiAl foil. The average grain size (g.s.) of NiAl phase produced in the DSC heat treated foil was comparable with the Ni(V)/Al multilayer period (∼50 nm), whereas in the case of reaction initiated with electric pulse the g.s. was in the micrometer range. Upon slow heating vanadium tends to segregate to zones parallel to the original multilayer internal interfaces, while in SHS process vanadium-rich phases precipitates at grain boundaries of the NiAl phase. - Highlights: • Peaks in DSC heating of Ni(V)/Al were explained by in-situ TEM observations. • Nucleation of Al{sub 3}Ni, Al{sub 3}Ni{sub 2} and NiAl at slow heating of Ni(V)/Al was documented. • Near surface NiAl obtained from NanoFoil show Ag precipitates at grain boundaries.
R Bagherzadeh; Sattar Ebrahimi; Moein Goodarzi
2013-07-01
The reaction paths of hydrogen trioxide (HO3) with sulphur dioxide (SO2) have been investigated on the doublet potential energy surface, theoretically. All species of the title reaction have been optimized at the PMP2(FC)/cc-pVDZ computational level. Energetic data have been obtained at the CCSD(T)//PMP2 level employing the cc-pVDZ basis set. No stable collision complexes have been found between the SO2 and HO3 molecules. Therefore, the SO2 + HO3 reaction starts without initial associations. The four possible paths, P1 through P4, have been obtained for the formation of SO3 (D3h) + HOO$^{\\bullet}$ product. Our results show that these four paths include relatively high energy barriers to produce the final product of the SO3 (D3h) + HOO$^{\\bullet}$. Therefore, the SO2 + HO3 → SO3(D3h) + HOO$^{\\bullet}$ reaction is difficult to perform under atmospheric conditions. This means that the importance of SO2 + HO3 → SO3 (D3h) + HOO$^{\\bullet}$ reaction increases with increasing temperature and, this reaction plays an important role in the SO3(D3h) production as the main molecule of the formation of acid rain at high temperatures.
Friedlander, E.M.; Gimpel, R.W.; Heckman, H.H.; Karant, Y.J.; Judek, B.; Ganssauge, E.
1982-08-01
We present in detail the description and the analysis of two independent experiments using Bevalac beams of {sup 16}O and {sup 56}Fe. From their results it is concluded that the reaction mean free paths of relativistic projectile fragments, 3 {<=} Z {<=} 26, are shorter for a few centimeters after emission than at large distances where they are compatible with values predicted from experiments on beam nuclei. The probability that this effect is due to a statistical fluctuation is <10{sup -3}. The effect is enhanced in later generations of fragments, the correlation between successive generations suggesting a kind of "memory" for the anomaly. Various systematic and spurious effects as well as conventional explanations are discussed mainly on the basis of direct experimental observations internal to our data, and found not to explain our results. The data can be interpreted by the relatively rare occurrence of anomalous fragments that interact with an unexpectedly large cross section. The statistical methods used in the analysis of the observations are fully described.
Shieh, Shin-Lin; Han, Yunghsiang S
2007-01-01
A common problem on sequential-type decoding is that at the signal-to-noise ratio (SNR) below the one corresponding to the cutoff rate, the average decoding complexity per information bit and the required stack size grow rapidly with the information length. In order to alleviate the problem in the maximum-likelihood sequential decoding algorithm (MLSDA), we propose to directly eliminate the top path whose end node is $\\Delta$-trellis-level prior to the farthest one among all nodes that have been expanded thus far by the sequential search. Following random coding argument, we analyze the early-elimination window $\\Delta$ that results in negligible performance degradation for the MLSDA. Our analytical results indicate that the required early elimination window for negligible performance degradation is just twice of the constraint length for rate one-half convolutional codes. For rate one-third convolutional codes, the required early-elimination window even reduces to the constraint length. The suggestive theore...
Talukder, Srijeeta; Sen, Shrabani [Department of Chemistry, University of Calcutta, 92 A P C Road, Kolkata 700 009 (India); Sharma, Rahul [Department of Chemistry, St. Xavier’s College, 30 Mother Teresa Sarani, Kolkata 700 016 (India); Banik, Suman K., E-mail: skbanik@bic.boseinst.ernet.in [Department of Chemistry, Bose Institute, 93/1 A P C Road, Kolkata 700 009 (India); Chaudhury, Pinaki, E-mail: pinakc@rediffmail.com [Department of Chemistry, University of Calcutta, 92 A P C Road, Kolkata 700 009 (India)
2014-03-18
Highlights: • We demonstrate a general strategy to map out reaction paths irrespective of the number of kinetic steps involved. • The objective function proposed does not need the information of gradient norm and eigenvalue of Hessian matrix explicitly. • A stochastic optimizer Simulated Annealing is used in searching reaction path. • The strategy is applied in mapping out the path for conformational changes in pure Ar clusters and Ar{sub N}Xe mixed clusters. - abstract: In this paper we demonstrate a general strategy to map out reaction paths irrespective of the number of kinetic steps required to bring about the change. i.e., whether the transformation takes place in a single step or in multiple steps with the appearance of intermediates. The objective function proposed is unique and works equally well for a concerted or a multiple step pathway. As the objective function proposed does not explicitly involves the calculation of the gradient of the potential energy function or the eigenvalues of the Hessian Matrix during the iterative process, the calculation is computationally economical. To map out the reaction path, we cast the entire problem as one of optimization and the solution is done with the use of the stochastic optimizer Simulated Annealing. The formalism is tested on Argon clusters (Ar{sub N}) and Argon clusters singly doped with Xenon (Ar{sub N-1}Xe). The size of the systems for which the method is applied ranges from N=7-25, where N is the total number of atoms in the cluster. We also test the results obtained by us by comparing with an established gradient only method. Moreover to demonstrate that our strategy can overcome the standard problems of drag method, we apply our strategy to a two dimensional LEPS + harmonic oscillator Potential to locate the TS, in which standard drag method has been seen to encounter problems.
Takahashi, Takahiro; Nakai, Hiroyuki; Kinpara, Hiroki; Ema, Yoshinori
2011-09-01
The identification of appropriate reaction models is very helpful for developing chemical vapor deposition (CVD) processes. In this study, we have developed an automatic system to model reaction mechanisms in the CVD processes by analyzing the experimental results, which are cross-sectional shapes of the deposited films on substrates with micrometer- or nanometer-sized trenches. We designed the inference engine to model the reaction mechanism in the system by the use of real-coded genetic algorithms (RCGAs). We studied the dependence of the system performance on two methods using simple genetic algorithms (SGAs) and the RCGAs; the one involves the conventional GA operators and the other involves the blend crossover operator (BLX-alpha). Although we demonstrated that the systems using both the methods could successfully model the reaction mechanisms, the RCGAs showed the better performance with respect to the accuracy and the calculation cost for identifying the models.
Data Evaluation Acquired Talys 1.0 Code to Produce 111In from Various Accelerator-Based Reactions
Alipoor, Zahra; Gholamzadeh, Zohreh; Sadeghi, Mahdi; Seyyedi, Solaleh; Aref, Morteza
The Indium-111 physical-decay parameters as a β-emitter radionuclide show some potential for radiodiagnostic and radiotherapeutic purposes. Medical investigators have shown that 111In is an important radionuclide for locating and imaging certain tumors, visualization of the lymphatic system and thousands of labeling reactions have been suggested. The TALYS 1.0 code was used here to calculate excitation functions of 112/114-118Sn+p, 110Cd+3He, 109Ag+3He, 111-114Cd+p, 110/111Cd+d, 109Ag+α to produce 111In using low and medium energy accelerators. Calculations were performed up to 200 MeV. Appropriate target thicknesses have been assumed based on energy loss calculations with the SRIM code. Theoretical integral yields for all the latter reactions were calculated. The TALYS 1.0 code predicts that the production of a few curies of 111In is feasible using a target of isotopically highly enriched 112Cd and a proton energy between 12 and 25 MeV with a production rate as 248.97 MBq·μA-1 · h-1. Minimum impurities shall be produced during the proton irradiation of an enriched 111Cd target yielding a production rate for 111In of 67.52 MBq· μA-1 · h-1.
Plante, Ianik; Devroye, Luc
2015-09-01
Several computer codes simulating chemical reactions in particles systems are based on the Green's functions of the diffusion equation (GFDE). Indeed, many types of chemical systems have been simulated using the exact GFDE, which has also become the gold standard for validating other theoretical models. In this work, a simulation algorithm is presented to sample the interparticle distance for partially diffusion-controlled reversible ABCD reaction. This algorithm is considered exact for 2-particles systems, is faster than conventional look-up tables and uses only a few kilobytes of memory. The simulation results obtained with this method are compared with those obtained with the independent reaction times (IRT) method. This work is part of our effort in developing models to understand the role of chemical reactions in the radiation effects on cells and tissues and may eventually be included in event-based models of space radiation risks. However, as many reactions are of this type in biological systems, this algorithm might play a pivotal role in future simulation programs not only in radiation chemistry, but also in the simulation of biochemical networks in time and space as well.
Plante, Ianik, E-mail: ianik.plante-1@nasa.gov [Wyle Science, Technology & Engineering, 1290 Hercules, Houston, TX 77058 (United States); Devroye, Luc, E-mail: lucdevroye@gmail.com [School of Computer Science, McGill University, 3480 University Street, Montreal H3A 0E9 (Canada)
2015-09-15
Several computer codes simulating chemical reactions in particles systems are based on the Green's functions of the diffusion equation (GFDE). Indeed, many types of chemical systems have been simulated using the exact GFDE, which has also become the gold standard for validating other theoretical models. In this work, a simulation algorithm is presented to sample the interparticle distance for partially diffusion-controlled reversible ABCD reaction. This algorithm is considered exact for 2-particles systems, is faster than conventional look-up tables and uses only a few kilobytes of memory. The simulation results obtained with this method are compared with those obtained with the independent reaction times (IRT) method. This work is part of our effort in developing models to understand the role of chemical reactions in the radiation effects on cells and tissues and may eventually be included in event-based models of space radiation risks. However, as many reactions are of this type in biological systems, this algorithm might play a pivotal role in future simulation programs not only in radiation chemistry, but also in the simulation of biochemical networks in time and space as well.
Wiese, Kay Jörg
2016-04-01
We derive and study two different formalisms used for nonequilibrium processes: the coherent-state path integral, and an effective, coarse-grained stochastic equation of motion. We first study the coherent-state path integral and the corresponding field theory, using the annihilation process A+A→A as an example. The field theory contains counterintuitive quartic vertices. We show how they can be interpreted in terms of a first-passage problem. Reformulating the coherent-state path integral as a stochastic equation of motion, the noise generically becomes imaginary. This renders it not only difficult to interpret, but leads to convergence problems at finite times. We then show how alternatively an effective coarse-grained stochastic equation of motion with real noise can be constructed. The procedure is similar in spirit to the derivation of the mean-field approximation for the Ising model, and the ensuing construction of its effective field theory. We finally apply our findings to stochastic Manna sandpiles. We show that the coherent-state path integral is inappropriate, or at least inconvenient. As an alternative, we derive and solve its mean-field approximation, which we then use to construct a coarse-grained stochastic equation of motion with real noise.
Jung-Sik Choi
2015-06-01
Full Text Available The operating characteristics of hydrogen iodide (HI decomposition for hydrogen production were investigated using the commercial computational fluid dynamics code, and various factors, such as hydrogen production, heat of reaction, and temperature distribution, were studied to compare device performance with that expected for device development. Hydrogen production increased with an increase of the surface-to-volume (STV ratio. With an increase of hydrogen production, the reaction heat increased. The internal pressure and velocity of the HI decomposer were estimated through pressure drop and reducing velocity from the preheating zone. The mass of H2O was independent of the STV ratio, whereas that of HI decreased with increasing STV ratio.
Voinov, A. V.; Grimes, S. M.; Brune, C. R.; Bürger, A.; Görgen, A.; Guttormsen, M.; Larsen, A. C.; Massey, T. N.; Siem, S.
2013-11-01
Proton double-differential cross sections from 59Co(α,p)62Ni, 57Fe(α,p)60Co, 56Fe(7Li,p)62Ni, and 55Mn(6Li,p)60Co reactions have been measured with 21-MeV α and 15-MeV lithium beams. Cross sections have been compared against calculations with the empire reaction code. Different input level density models have been tested. It was found that the Gilbert and Cameron [A. Gilbert and A. G. W. Cameron, Can. J. Phys.0008-420410.1139/p65-139 43, 1446 (1965)] level density model is best to reproduce experimental data. Level densities and spin cutoff parameters for 62Ni and 60Co above the excitation energy range of discrete levels (in continuum) have been obtained with a Monte Carlo technique. Excitation energy dependencies were found to be inconsistent with the Fermi-gas model.
Tommasi J.
2010-10-01
Full Text Available In the [eV;MeV] energy range, modelling of the neutron induced reactions are based on nuclear reaction models having parameters. Estimation of co-variances on cross sections or on nuclear reaction model parameters is a recurrent puzzle in nuclear data evaluation. Major breakthroughs were asked by nuclear reactor physicists to assess proper uncertainties to be used in applications. In this paper, mathematical methods developped in the CONRAD code[2] will be presented to explain the treatment of all type of uncertainties, including experimental ones (statistical and systematic and propagate them to nuclear reaction model parameters or cross sections. Marginalization procedure will thus be exposed using analytical or Monte-Carlo solutions. Furthermore, one major drawback found by reactor physicist is the fact that integral or analytical experiments (reactor mock-up or simple integral experiment, e.g. ICSBEP, … were not taken into account sufficiently soon in the evaluation process to remove discrepancies. In this paper, we will describe a mathematical framework to take into account properly this kind of information.
A C-code for the double folding interaction potential for reactions involving deformed target nuclei
Gontchar, I. I.; Chushnyakova, M. V.
2013-01-01
We present a C-code designed to obtain the interaction potential between a spherical projectile nucleus and an axial-symmetrical deformed target nucleus and in particular to find the Coulomb barrier, by using the double folding model (DFM). The program calculates the nucleus-nucleus potential as a function of the distance between the centers of mass of colliding nuclei as well as of the angle between the axis of symmetry of the target nucleus and the beam direction. The most important output parameters are the Coulomb barrier energy and the radius. Since many researchers use a Woods-Saxon profile for the nuclear term of the potential we provide an option in our code for fitting the DFM potential by such a profile near the barrier. Program summaryProgram title: DFMDEF Catalogue identifier: AENI_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AENI_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 2245 No. of bytes in distributed program, including test data, etc.: 215442 Distribution format: tar.gz Programming language: C. Computer: PC, Mac. Operating system: Windows XP (with the GCC-compiler version 2), MacOS, Linux. RAM: 100 MB with average parameters set Classification: 17.9. Nature of problem: The code calculates in a semimicroscopic way the bare interaction potential between a spherical projectile nucleus and a deformed but axially symmetric target nucleus as a function of the center of mass distance as well as of the angle between the axis of symmetry of the target nucleus and the beam direction. The height and the position of the Coulomb barrier are found. The calculated potential is approximated by a conventional Woods-Saxon profile near the barrier. Dependence of the barrier parameters upon the characteristics of the effective NN forces (like, e
Channeling the SmI₂ reactions to the radical path: radicals resisting reduction by SmI₂.
Yella, Ramesh; Hoz, Shmaryahu
2014-08-01
Studies on the reaction of 4-(2,2-diphenylvinyl)pyridine with SmI2 revealed that the intermediate radical strongly resists further reduction to the corresponding anion. The resistance of the radical to accepting another electron is traced to its stabilization by the nitrogen lone pair. The literature suggests that oxygen may also play a role similar to that of nitrogen in directing the course of the reaction toward radical rather than to anionic chemistry.
于秀梅; 梁彬; 陈红; 谢素斌; 王眉林
2012-01-01
A large number of widespread source systems make the security of source code of software increasingly important. Multi-variable access correlation rales are mined by the path-sensitive method and the defects caused by inconsistent access to correlated variables are detected automatically in the large-scale source code systems. Multi-variable access correlations can be mined via logical information of source code and sensitive path information, which avoids fault from the insensitive path method. The effective solutions to the uneven distribution of path weight and the path explosion problems are presented. The presented method is verified by Linux system, and the experimental result shows that it mines correct multi-variable access correlations.%大量而广泛存在的源码系统使得软件源码的安全问题日益重要.文中在大型源码系统中采取路径敏感的方式挖掘关联变量访问规则,并自动检测系统中因不一致访问关联变量引发的源码缺陷.通过结合程序源码的逻辑信息及路径敏感信息,挖掘出其中的源码关联变量,避免路径非敏感方法带来的错误.对路径敏感方法挖掘源码关联变量中面临的主要挑战:路径权重不均、路径爆炸问题,提出较高效的解决办法.在Linux源码系统中验证方法的正确性和高效性,实验结果表明该方法可高效、准确提取模式.
Minyaev, Ruslan M., E-mail: minyaev@ipoc.sfedu.ru [Institute of Physical and Organic Chemistry, Southern Federal University, 194/2 Stachka Ave., Rostov-on-Don 344090 (Russian Federation); Quapp, Wolfgang; Schmidt, Benjamin [Leipzig University, Mathematical Institute, Augustusplatz, D-04109 Leipzig (Germany); Getmanskii, Ilya V.; Koval, Vitaliy V. [Institute of Physical and Organic Chemistry, Southern Federal University, 194/2 Stachka Ave., Rostov-on-Don 344090 (Russian Federation)
2013-11-08
Highlights: • High level quantum chemical calculations are performed for two S{sub N}2 reactions. • The calculated gradient reaction pathways for reactions have an unusual behavior. • An unusual saddle point of index two lies on the gradient reaction path. • VRI points have been detected by using Newton trajectories for the reaction path. • An infinite flow of gradient lines emanates at three equivalent product minima. - Abstract: Quantum chemical (CCSD(full)/6-311++G(3df,3pd), CCSD(T)(full)/6-311++G(3df,3pd)) and density function theory (B3LYP/6-311++G(3df,3pd)) calculations were performed for the S{sub N}2 nucleophile substitution reactions CH{sub 4} + H{sup −} → CH{sub 4} + H{sup −} and CH{sub 4} + F{sup −} → CH{sub 3}F + H{sup −}. The calculated gradient reaction pathways for both reactions have an unusual behavior. An unusual stationary point of index 2 lies on the gradient reaction path. Using Newton trajectories for the reaction path, we can detect VRI point at which the reaction path branches.
Neutron Transfer Reactions on Neutron-Rich N=50 and N=82 Nuclei Near the r-Process Path
Cizewski, J. A. [Rutgers University; Jones, K. L. [University of Tennessee, Knoxville (UTK); Kozub, R. L. [Tennessee Technological University; Pain, S. D. [Rutgers University; Thomas, J. S. [Rutgers University; Arbanas, Goran [ORNL; Adekola, Aderemi S [ORNL; Bardayan, Daniel W [ORNL; Blackmon, Jeff C [ORNL; Chae, K. Y. [University of Tennessee, Knoxville (UTK); Chipps, K. [Colorado School of Mines, Golden; Dean, David Jarvis [ORNL; Erikson, Luke [Colorado School of Mines, Golden; Gaddis, A. L. [Furman University; Harlin, Christopher W [ORNL; Hatarik, Robert [Rutgers University; Howard, Joshua A [ORNL; Johnson, Micah [ORNL; Kapler, R. [University of Tennessee, Knoxville (UTK); Krolas, W. [University of Warsaw; Liang, J Felix [ORNL; Livesay, Jake [ORNL; Ma, Zhanwen [ORNL; Matei, Catalin [Oak Ridge Associated Universities (ORAU); Moazen, Brian [University of Tennessee, Knoxville (UTK); Nesaraja, Caroline D [ORNL; O' Malley, Patrick [Rutgers University; Paulauskas, Stanley V [ORNL; Shapira, Dan [ORNL; ShrinerJr., J. F. [Tennessee Technological University; Sissom, D. J. [Tennessee Technological University; Smith, Michael Scott [ORNL; Swan, T. P. [University of Surrey, UK; Wilson, Gemma L [ORNL
2009-01-01
Neutron transfer (d,p) reaction studies on the N = 50 isotones, 82Ge and 84Se, and A{approx}130 nuclei, 130,132Sn and 134Te, have been measured. Direct neutron capture cross sections for 82Ge and 84Se (n,?) have been calculated and are combined with Hauser-Feshbach expectations to estimate total (n,?) cross sections. The A{approx}130 studies used an early implementation of the ORRUBA array of position-sensitive silicon strip detectors for reaction proton measurements. Preliminary excitation energy and angular distribution results from the A{approx}130 measurements are reported.
Wenxuan Chen
2016-09-01
Full Text Available Cloning of coding sequence (CDS is an important step for gene function research. Here, we reported a simple and efficient strategy for assembling multiple-exon into an intron-free CDS from genomic DNA (gDNA by an isothermal recombination reaction-based PCR (IRR-PCR method. As an example, a 2067-bp full-length CDS of the anther-specific expression gene OsABCG15, which is composed of seven exons and six introns, was generated by IRR-PCR using genomic DNA of rice leaf as the template. Actually, this approach can be wildly applied to any DNA sequences assembly to achieve CDS cloning, gene fusion and multiple site-directed mutagenesis in functional genomics studies in vitro.
Uitdehaag, Joost C.M.; Veen, Bart A. van der; Dijkhuizen, Lubbert; Elber, Ron; Dijkstra, Bauke W.
2001-01-01
Cyclodextrin glycosyltransferase (CGTase) is an enzyme belonging to the ol-amylase family that forms cyclodextrins (circularly linked oligosaccharides) from starch. X-ray work has indicated that this cyclization reaction of CGTase involves a 23-Angstrom movement of the nonreducing end of a linear ma
Multiphoton dissociation and thermal unimolecular reactions induced by infrared lasers. [REAMPA code
Dai, H.L.
1981-04-01
Multiphoton dissociation (MPD) of ethyl chloride was studied using a tunable 3.3 ..mu..m laser to excite CH stretches. The absorbed energy increases almost linearly with fluence, while for 10 ..mu..m excitation there is substantial saturation. Much higher dissociation yields were observed for 3.3 ..mu..m excitation than for 10 ..mu..m excitation, reflecting bottlenecking in the discrete region of 10 ..mu..m excitation. The resonant nature of the excitation allows the rate equations description for transitions in the quasicontinuum and continuum to be extended to the discrete levels. Absorption cross sections are estimated from ordinary ir spectra. A set of cross sections which is constant or slowly decreasing with increasing vibrational excitation gives good fits to both absorption and dissociation yield data. The rate equations model was also used to quantitatively calculate the pressure dependence of the MPD yield of SF/sub 6/ caused by vibrational self-quenching. Between 1000-3000 cm/sup -1/ of energy is removed from SF/sub 6/ excited to approx. > 60 kcal/mole by collision with a cold SF/sub 6/ molecule at gas kinetic rate. Calculation showed the fluence dependence of dissociation varies strongly with the gas pressure. Infrared multiphoton excitation was applied to study thermal unimolecular reactions. With SiF/sub 4/ as absorbing gas for the CO/sub 2/ laser pulse, transient high temperature pulses were generated in a gas mixture. IR fluorescence from the medium reflected the decay of the temperature. The activation energy and the preexponential factor of the reactant dissociation were obtained from a phenomenological model calculation. Results are presented in detail. (WHK)
Mastromatteo, Michael; Jackson, Bret
2013-11-21
Electronic structure methods based on density functional theory are used to construct a reaction path Hamiltonian for CH4 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.
Gürber, Susanne; Baumeler, Luzia; Grob, Alexander; Surbek, Daniel; Stadlmayr, Werner
2017-08-01
Postpartum depressive symptoms (PDS) and acute stress reactions (ASR) after childbirth are frequently documented in mothers, but research is scarce in fathers. In a longitudinal path analysis, the interplay of depressive symptoms in pregnancy and the subjective childbirth experience of mothers and fathers are examined with regard to the development of PDS and ASR postpartum. One hundred eighty nine expectant couples were recruited between August 2006 and September 2009. They completed the Edinburgh Postnatal Depression Scale (EPDS) in the last trimester of pregnancy. In the first week postpartum, they answered the Salmon's Item List (subjective birth experience), and four weeks after birth the EPDS and the Impact of Event Scale - revised (IES-r). The data were evaluated in a longitudinal path analysis. Compared with fathers, mothers reported more depressive symptoms (pregnancy: pexperience' (p0.10), but moderately correlated four weeks after birth (r=0.387, pexperience were independently predictive of PDS and ASR after childbirth in mothers and fathers controlling for age, mode of delivery, parity, epidural anaesthesia, infant gender and birth weight. Antenatal depressive symptoms were related to subjective childbirth experience only in fathers. Parental prenatal depressive symptoms and subjective birth experience are important predictors of postnatal psychological adjustment in mothers and fathers. Copyright © 2017. Published by Elsevier B.V.
Moyocoyani Molina-Espíritu
2013-09-01
Full Text Available An information-theoretical complexity analysis of the SN2 exchange reaction for CH3Cl + F− is performed in both position and momentum spaces by means of the following composite functionals of the one-particle density: D-L and I-J planes and Fisher-Shannon’s (FS and López-Ruiz-Mancini-Calbet (LMC shape complexities. It was found that all the chemical concepts traditionally assigned to elementary reactions such as the breaking/forming regions (B-B/F, the charge transfer/reorganization and the charge repulsion can be unraveled from the phenomenological analysis performed in this study through aspects of localizability, uniformity and disorder associated with the information-theoretical functionals. In contrast, no energy-based functionals can reveal the above mentioned chemical concepts. In addition, it is found that the TS critical point for this reaction does not show any chemical meaning (other than the barrier height as compared with the concurrent processes revealed by the information-theoretical analysis. Instead, it is apparent from this study that a maximum delocalized state could be identified in the transition region which is associated to the charge transfer process as a new concurrent phenomenon associated with the charge transfer region (CT for the ion-complex is identified. Finally it is discussed why most of the chemical features of interest (e.g., CT, B-B/F are only revealed when some information-theoretic properties are taken into account, such as localizability, uniformity and disorder.
基于叠加编码的Web网页抓取路径损耗估计%Estimation of Web Webpage Grab Path Loss Error Based on Superposition Coding
邢计亮
2015-01-01
对Web网页抓取是实现Web文本特征数据检索的最佳方式，Web网页抓取路径损耗误差的优化估计可以提高对Web数据的挖掘性能。传统方法中，对Web网页抓取采用基于线性滤波检测的单模匹配抓取方法，受弱信号幅度和临界阈值约束，路径损耗较大，且无法有效实现路径损耗误差有效估计。提出一种基于叠加编码特征统计的Web网页抓取路径损耗误差估计算法。构建Web网页文本特征抓取的目标函数，进行Web网络路径损耗模型构建，设计叠加编码算法进行特征统计，得到Web网页抓取路径概念格。仿真实验表明，该算法能有效提高Web网页抓取路径损耗误差估计精度，进而提高了Web网页文本数据抓取的查准率和文本特征数据的挖掘性能。%The Web Webpage crawling is the best way to realize the Web text feature data retrieval, optimization of Web Webpage grab the path loss estimation error can improve the performance of Web data mining. In the traditional method, on the Web web crawling using single-mode linear filtering detection method based on matching of grasping, weak signal am⁃plitude and threshold csonstraint, path loss is bigger, and cannot effectively achieve the effective path loss estimation error. This paper presents an algorithm to estimate based on Web web crawling path loss error statistics superposition coding fea⁃tures. The objective function to construct Web text feature capture, construction of the Web network path loss model, the de⁃sign and calculation of superimposed coding characteristic statistics, get Web web crawling path concept lattice. Simulation results show that the algorithm can effectively improve the Web web crawling path loss error estimation precision, and im⁃proves the mining performance data precision and text feature Web text data capture.
Lodola, Alessio; Sirirak, Jitnapa; Fey, Natalie; Rivara, Silvia; Mor, Marco; Mulholland, Adrian J
2010-09-14
The effects of structural fluctuations, due to protein dynamics, on enzyme activity are at the heart of current debates on enzyme catalysis. There is evidence that fatty acid amide hydrolase (FAAH) is an enzyme for which reaction proceeds via a high-energy, reactive conformation, distinct from the predominant enzyme-substrate complex (Lodola et al. Biophys. J. 2007, 92, L20-22). Identifying the structural causes of differences in reactivity between conformations in such complex systems is not trivial. Here, we show that multivariate analysis of key structural parameters can identify structural determinants of barrier height by analysis of multiple reaction paths. We apply a well-tested quantum mechanics/molecular mechanics (QM/MM) method to the first step of the acylation reaction between FAAH and oleamide substrate for 36 different starting structures. Geometrical parameters (consisting of the key bond distances that change during the reaction) were collected and used for principal component analysis (PCA), partial least-squares (PLS) regression analysis, and multiple linear regression (MLR) analysis. PCA indicates that different "families" of enzyme-substrate conformations arise from QM/MM molecular dynamics simulation and that rarely sampled, catalytically significant conformational states can be identified. PLS and MLR analyses allowed the construction of linear regression models, correlating the calculated activation barriers with simple geometrical descriptors. These analyses reveal the presence of two fully independent geometrical effects, explaining 78% of the variation in the activation barrier, which are directly correlated with transition-state stabilization (playing a major role in catalysis) and substrate binding. These results highlight the power of statistical approaches of this type in identifying crucial structural features that contribute to enzyme reactivity.
Characterization of the Minimum Energy Paths for the Ring Closure Reactions of C4H3 with Acetylene
Walch, Stephen P.
1995-01-01
The ring closure reaction of C4H3 with acetylene to give phenyl radical is one proposed mechanism for the formation of the first aromatic ring in hydrocarbon combustion. There are two low-lying isomers of C4H3; 1-dehydro-buta-l-ene-3-yne (n-C4H3) and 2-dehydro-buta-l-ene-3-yne (iso-C4H3). It has been proposed that only n-C4H3 reacts with acetylene to give phenyl radical, and since iso-C4H3 is more stable than n-C4H3, formation of phenyl radical by this mechanism is unlikely. We report restricted Hartree-Fock (RHF) plus singles and doubles configuration interaction calculations with a Davidson's correction (RHF+1+2+Q) using the Dunning correlation consistent polarized valence double zeta basis set (cc-pVDZ) for stationary point structures along the reaction pathway for the reactions of n-C4H3 and iso-C4H3 with acetylene. n-C4H3 plus acetylene (9.4) has a small entrance channel barrier (17.7) (all energetics in parentheses are in kcal/mol with respect to iso-C4H3 plus acetylene) and the subsequent closure steps leading to phenyl radical (-91.9) are downhill with respect to the entrance channel barrier. Iso-C4H3 Plus acetylene also has an entrance channel barrier (14.9) and there is a downhill pathway to 1-dehydro-fulvene (-55.0). 1-dehydro-fulvene can rearrange to 6-dehydro-fulvene (-60.3) by a 1,3-hydrogen shift over a barrier (4.0), which is still below the entrance channel barrier, from which rearrangement to phenyl radical can occur by a downhill pathway. Thus, both n-C4H3 and iso-C4H3 can react with acetylene to give phenyl radical with small barriers.
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.
王保伟; 杨恩翠; 许根慧; 郝金库
2007-01-01
The direct synthesis of C2 hydrocarbons (ethylene, acetylene and ethane) from methane is one of the most important task in C1 chemistry. Higher conversion of methane and selectivity to C2 hydrocarbons can be realized through plasma reaction. In order to explore the reaction process and mechanism, the possible reaction paths (1)-(4) were proposed on coupling reaction of methane through plasma and studied theoretically using semi-PM3 method [PM3 is parametcrization method of modified neglect of diatomic overlap (MNDO)] including determining the transition state, calculating the activation energy and thermodynamic state functions and analyzing the bond order and intrinsic reaction coordinate. The reaction heat results indicate that the reactions (2) and (4) are exothermic,while reactions of (1) and (3) are endothermic. The activation energy results show that activation energy for reactions (1) and (2) was much lower than that of reaction paths (3) and (4). Therefore, paths (1) and (2) is the favorable reaction path energetically. More interestingly by comparing the intrinsic reaction coordinated (IRC) of the reaction paths (1) and (2), it is found that the variations of bond lengths in reaction path (1) has a crucial effect on the potential energy, while in reaction path (2), the adjustment of the system geometry also contributes to the whole potential energy of the system.
Soo Yean, Cheryl Yeap; Selva Raju, Kishanraj; Xavier, Rathinam; Subramaniam, Sreeramanan; Gopinath, Subash C. B.; Chinni, Suresh V.
2016-01-01
Non-protein coding RNA (npcRNA) is a functional RNA molecule that is not translated into a protein. Bacterial npcRNAs are structurally diversified molecules, typically 50–200 nucleotides in length. They play a crucial physiological role in cellular networking, including stress responses, replication and bacterial virulence. In this study, by using an identified npcRNA gene (Sau-02) in Methicillin-resistant Staphylococcus aureus (MRSA), we identified the Gram-positive bacteria S. aureus. A Sau-02-mediated monoplex Polymerase Chain Reaction (PCR) assay was designed that displayed high sensitivity and specificity. Fourteen different bacteria and 18 S. aureus strains were tested, and the results showed that the Sau-02 gene is specific to S. aureus. The detection limit was tested against genomic DNA from MRSA and was found to be ~10 genome copies. Further, the detection was extended to whole-cell MRSA detection, and we reached the detection limit with two bacteria. The monoplex PCR assay demonstrated in this study is a novel detection method that can replicate other npcRNA-mediated detection assays. PMID:27367909
Zhou, Jun; Xu, Mingdi; Tang, Dianping; Gao, Zhuangqiang; Tang, Juan; Chen, Guonan
2012-12-28
A label-free, non-enzyme immunosensing strategy is designed for ultrasensitive electronic detection of disease-related proteins (carcinoembryonic antigen as a model) by using gold nanoparticle-based bio-bar codes and an in situ amplified DNA-based hybridization chain reaction.
Sassi, R.; Marcuzzi, F.; Mazzoli, C.
2008-12-01
One of the main goals of metamorphic petrology is to obtain information on the variations of metamorphic P-T conditions during orogenesis (P-T-t paths). For this purpose petrologists are aware of the potentiality of studying reaction microstructures, although results are not always satisfactory as in most cases qualitative approaches, failing on the real meaning of specific microstructral relationships, are often adopted. Thus, the present research aimed to study the petrogenetic meaning of reaction microstructure in metamorphic rocks through the formulation of a new true three-dimensional finite-element model. For this purpose, different petrologically well studied metamorphic microstructural situations have been selected, in order to identify information, variables and constraints fundamental for the development of the model. A generalised finite-elements model (FEM) has been developed, applicable to any microstructural situation, independently on grain-size and distribution of minerals in the matrix, and able to also consider growth anisotropies, intracrystalline diffusion, pressure solution, and possibly anisotropy of the strain field. This model is based on a combination of the usual diffusion linear equations used in current irreversible thermodynamic models, providing constraints on absolute values of diffusion coefficients of chemical components, chemical potential gradients and time of reactions during metamorphism, starting from information on textural anisotropies observed in metamorphic rocks. In the model, parameterization is given by diffusion, convection and reaction coefficients of each chemical species within each finite element, which dimension is equal to the spatial resolution of the experimentally measured input data (i.e. SEM elemental maps). Thus, parameterization is able to describe locally heterogeneous reaction phenomena although based on a basically linear partial derivative differential model. Such a discretization of the continuum model
Hayek, M.; Kosakowski, G.; Jakob, A.; Churakov, S.
2012-04-01
Numerical computer codes dealing with precipitation-dissolution reactions and porosity changes in multidimensional reactive transport problems are important tools in geoscience. Recent typical applications are related to CO2 sequestration, shallow and deep geothermal energy, remediation of contaminated sites or the safe underground storage of chemotoxic and radioactive waste. Although the agreement between codes using the same models and similar numerical algorithms is satisfactory, it is known that the numerical methods used in solving the transport equation, as well as different coupling schemes between transport and chemistry, may lead to systematic discrepancies. Moreover, due to their inability to describe subgrid pore space changes correctly, the numerical approaches predict discretization-dependent values of porosity changes and clogging times. In this context, analytical solutions become an essential tool to verify numerical simulations. We present a benchmark study where we compare a two-dimensional analytical solution for diffusive transport of two solutes coupled with a precipitation-dissolution reaction causing porosity changes with numerical solutions obtained with the COMSOL Multiphysics code and with the reactive transport code OpenGeoSys-GEMS. The analytical solution describes the spatio-temporal evolution of solutes and solid concentrations and porosity. We show that both numerical codes reproduce the analytical solution very well, although distinct differences in accuracy can be traced back to specific numerical implementations.
Technology Paths in Energy-Efficient and Sustainable Construction
2015-01-01
Various tehcnology paths and regimes, Building codes and standards in energy, eco and sustainable housing......Various tehcnology paths and regimes, Building codes and standards in energy, eco and sustainable housing...
Machrafi, Hatim; Cavadias, Simeon; Amouroux, Jacques [UPMC Universite Paris 06, LGPPTS, Ecole Nationale Superieure de Chimie de Paris, 11, rue de Pierre et Marie Curie, 75005 Paris (France)
2009-02-15
To acquire a high amount of information of the behaviour of the Homogeneous Charge Compression Ignition (HCCI) auto-ignition process, a reduced surrogate mechanism has been composed out of reduced n-heptane, iso-octane and toluene mechanisms, containing 62 reactions and 49 species. This mechanism has been validated numerically in a 0D HCCI engine code against more detailed mechanisms (inlet temperature varying from 290 to 500 K, the equivalence ratio from 0.2 to 0.7 and the compression ratio from 8 to 18) and experimentally against experimental shock tube and rapid compression machine data from the literature at pressures between 9 and 55 bar and temperatures between 700 and 1400 K for several fuels: the pure compounds n-heptane, iso-octane and toluene as well as binary and ternary mixtures of these compounds. For this validation, stoichiometric mixtures and mixtures with an equivalence ratio of 0.5 are used. The experimental validation is extended by comparing the surrogate mechanism to experimental data from an HCCI engine. A global reaction pathway is proposed for the auto-ignition of a surrogate gasoline, using the surrogate mechanism, in order to show the interactions that the three compounds can have with one another during the auto-ignition of a ternary mixture. (author)
基于网络编码的传感网多径路由模型分析%Sensor Networks Multi-Path Model Analysis Based On Network Coding
陈景奇
2011-01-01
Multi-path muting prone to loss of packets out of order, and the phenomenon of network coding technology into the Chinese and multi-path,the establishment of two web-based coding of multi-path routing model for sensor networks.By the source node,relay node encoding and decoding the receiving end,packets out of order and in some eases,is still missing source packets can be recovered, in ensuring the premise of reducing redundancy, improving the network＇s successful delivery rote.Carried out using matlab simulation model and found two models for different sizes of networks,and finally, proposed a route based on network size selection method.%针对多径路由容易产生报文乱序和丢失的现象，将网络编码技术引入到多径路由中，建立了两个基于网络编码的传感网多径路由模型。通过源节点、中继节点编码和接收端解码，在报文乱序和部分丢失的情况下仍然可以恢复出源数据包，在保证降低冗余度的前提下，提高了网络的成功交付率。使用matlab对模型进行了仿真计算，发现两种模型适合于不同规模的网络，最后，提出了一种根据网络规模选择路由的方法。
双硫仑样反应ICD-10编码探讨%Discussion of Disulfiram Like Reaction of ICD-10 Code
江俊
2015-01-01
Objective To summary the key points of coding for disulfiram-like reaction in ICD-10. Methods On the base of introducing pharmacological ef ect of disulfirm and pathogenesis of disulfiram-like reaction,the ways of Coding for Disulfiram-like Reaction in ICD-10 were analyzed. Results The coding are:disulfiram poisoning T50.6,ethanol combined with antibacterial agents or disulfiram T52.8、T65.8.Conclusion It was very important for coding clerks to master the ICD-10 searching methods,learn relevant knowledge about the disease,and careful y read medical records,so as to manage accurately ICD-10 ecoding of disulfiram-like reaction.%目的总结双硫仑样反应ICD-10编码的要点。方法介绍双硫仑的药理作用及双硫仑样反应的发病机制，分析不同原因引起的双硫仑样反应ICD-10编码的方法。结果双硫仑中毒T50.6，抗生素或双硫仑与酒精联用T52.8。结论掌握ICD-10的查找方法，理解双硫仑样反应相关知识，仔细阅读分析病案，是正确编码双硫仑样反应的关键。
Radhakrishnan, Krishnan
1994-01-01
LSENS, the Lewis General Chemical Kinetics and Sensitivity Analysis Code, has been developed for solving complex, homogeneous, gas-phase chemical kinetics problems and contains sensitivity analysis for a variety of problems, including nonisothermal situations. This report is part 1 of a series of three reference publications that describe LENS, provide a detailed guide to its usage, and present many example problems. Part 1 derives the governing equations and describes the numerical solution procedures for the types of problems that can be solved. The accuracy and efficiency of LSENS are examined by means of various test problems, and comparisons with other methods and codes are presented. LSENS is a flexible, convenient, accurate, and efficient solver for chemical reaction problems such as static system; steady, one-dimensional, inviscid flow; reaction behind incident shock wave, including boundary layer correction; and perfectly stirred (highly backmixed) reactor. In addition, the chemical equilibrium state can be computed for the following assigned states: temperature and pressure, enthalpy and pressure, temperature and volume, and internal energy and volume. For static problems the code computes the sensitivity coefficients of the dependent variables and their temporal derivatives with respect to the initial values of the dependent variables and/or the three rate coefficient parameters of the chemical reactions.
Criscenti, Louise J; Kubicki, James D; Brantley, Susan L
2006-01-12
Molecular orbital energy minimizations were performed with the B3LYP/6-31G(d) method on a [((OH)3SiO)3SiOH-(H3O+).4(H2O)] cluster to follow the reaction path for hydrolysis of an Si-O-Si linkage via proton catalysis in a partially solvated system. The Q3 molecule was chosen (rather than Q2 or Q1) to estimate the maximum activation energy for a fully relaxed cluster representing the surface of an Al-depleted acid-etched alkali feldspar. Water molecules were included in the cluster to investigate the influence of explicit solvation on proton-transfer reactions and on the energy associated with hydroxylating the bridging oxygen atom (Obr). Single-point energy calculations were performed with the B3LYP/6-311+G(d,p) method. Proton transfer from the hydronium cation to an Obr requires sufficient energy to suggest that the Si-(OH)-Si species will occur only in trace quantities on a silica surface. Protonation of the Obr lengthens the Si-Obr bond and allows for the formation of a pentacoordinate Si intermediate ([5]Si). The energy required to form this species is the dominant component of the activation energy barrier to hydrolysis. After formation of the pentacoordinate intermediate, hydrolysis occurs via breaking the [5]Si-(OH)-Si linkage with a minimal activation energy barrier. A concerted mechanism involving stretching of the [5]Si-(OH) bond, proton transfer from the Si-(OH2)+ back to form H3O+, and a reversion of [5]Si to tetrahedral coordination was predicted. The activation energy for Q3Si hydrolysis calculated here was found to be less than that reported for Q3Si using a constrained cluster in the literature but significantly greater than the measured activation energies for the hydrolysis of Si-Obr bonds in silicate minerals. These results suggest that the rate-limiting step in silicate dissolution is not the hydrolysis of Q3Si-Obr bonds but rather the breakage of Q2 or Q1Si-Obr bonds.
Stefan, Gheorghe Iulian [Ecole doctorale SIMEM, U.F.R. Sciences, Universite de Caen Basse-Normandie, 14032 Caen Cedex (France)
2006-12-15
direction. There are stressed the advantages of this approach and one gives details concerning the method of separation of the reaction products from beam particles. The separation is based on the magnetic rigidity values different for the nuclei composing the beam from the ones of the reaction products under study. The new results obtained were confronted with the computed rate of the reaction {sup 15}O(p,{beta}{sup +}){sup 16}O in comparison with the rate estimations for {sup 15}O({alpha},{gamma}){sup 19}Ne. For the first time one underlines the significance of the low energy tail of a resonance in an unbound nucleus. The effect would be an enhancement of the beta decay of {sup 16}F. The consequences for astrophysical processes are underlined. New sequential reactions are suggested and two new reaction cycles from {sup 15}O trough again {sup 15}O are described on this basis. These newly suggested cycles can enhance the energy generation in an explosive environment. To study thoroughly their influence these two new cycles should be introduced in advanced simulation astrophysical codes particularly into those simulating the X bursts.
自国天然; 刘开骅
2016-01-01
〔Abstract〕Currently, three transformation paths of print media exist, including operating new media based on print media, testing new media with the help of external forces, completely transforming print media into new media. All of them have separated these two types of media, which implies separation of print media and the Internet. However, the QR code advertisement in the form of"Skylight"on recent People's Daily is giving it a try to connect print media with Internet, which reveals new breakthroughs in press ideas, operation mode and transformation path of the newspaper. Using QR code as breakthrough point has led to the enlargement in the scale of target audience, the improvement of social influence and the profitability of the paper, which may eventually promote the process of media transition.%目前纸媒存在三种转型路径，分别是基于纸媒运营新媒体、借助外部力量试水新媒体和将纸媒完全转化为新媒体。三种路径均将“纸媒形态”与新媒体割裂，暗含纸媒无法融于互联网的逻辑。近期《人民日报》的二维码“天窗”广告，正试图实现纸媒网络化，从中可看出其在办报理念、运营方式和媒体转型路径上均有不同程度的新突破。以二维码为突破点，《人民日报》在受众数量、社会影响力和盈利能力方面均有较大提升，最终将加快媒体转型进程。
Robot path planning using genetic algorithms
无
2001-01-01
Presents a strategy for soccer robot path planning using genetic algorithms for which, real number coding method is used, to overcome the defects of binary coding method, and the double crossover operation a dopted, to avoid the common defect of early convergence and converge faster than the standard genetic algo rithms concludes from simulation results that the method is effective for robot path planning.
Mireille Bousquet-Mélou
2008-04-01
Full Text Available Let a and b be two positive integers. A culminating path is a path of ℤ 2 that starts from (0,0, consists of steps (1,a and (1,-b, stays above the x-axis and ends at the highest ordinate it ever reaches. These paths were first encountered in bioinformatics, in the analysis of similarity search algorithms. They are also related to certain models of Lorentzian gravity in theoretical physics. We first show that the language on a two letter alphabet that naturally encodes culminating paths is not context-free. Then, we focus on the enumeration of culminating paths. A step by step approach, combined with the kernel method, provides a closed form expression for the generating function of culminating paths ending at a (generic height k. In the case a = b, we derive from this expression the asymptotic behaviour of the number of culminating paths of length n. When a > b, we obtain the asymptotic behaviour by a simpler argument. When a < b, we only determine the exponential growth of the number of culminating paths. Finally, we study the uniform random generation of culminating paths via various methods. The rejection approach, coupled with a symmetry argument, gives an algorithm that is linear when a ≥ b, with no precomputation stage nor non-linear storage required. The choice of the best algorithm is not as clear when a < b. An elementary recursive approach yields a linear algorithm after a precomputation stage involving O (n 3 arithmetic operations, but we also present some alternatives that may be more efficient in practice.
徐明
2013-01-01
针对水声传感器网通信带宽低、节点能耗高的特点,提出一种基于网络编码的多径路由协议.该协议在路由过程中通过在主链路和后备链路之间动态切换创造更多的网络编码机会进行数据传输,从而优化网络带宽利用率,并降低冗余数据包重传造成的能量消耗.仿真结果表明:基于网络编码的多径路由协议可以在提高水声传感网吞吐量的同时,有效降低网络能量消耗.%Considering the characteristics of low communication bandwidth and high energy consumption of nodes in underwater acoustic sensor networks ( UWASNs) , a multi-path routing protocol based on network coding (MRNC) is presented. MRNC creates more network coding opportunities for data transmission through dynamic switching over main links and backup links during the process of routing, which in turn optimizes the network bandwidth utilization rate, and reduces the energy consumption caused by retransmission of redundant packets. Simulation results demonstrate that MRNC can improve the network throughput as well as reduce energy consumption in UWASNs.
赵著行; 闵应骅; 等
1997-01-01
For different delay models,the concept of sensitization can be very different.Traditonal concepts of sensitization cannot precisely describe circuit behavior when the input vectors change very fast.Using Boolean process aporoach,this paper presents a new definition of sensitization for arbitrary input waveforms.By this new concept it is found that if the inputs of a combinational circuit can change at any time,and each gate's delay varies within an interval (bounded gate delay model),then every path,which is not necessarily a single topological path,is sensitizable.From the experimental results it can be seen that,all nonsensitizable paths for traditional concepts actually can propagate transitions along them for some input waveforms.However,specified time between input transitions(STBIT) and minimum permissible pulse width(ε）are two major factors to make some paths non-sensitizable.
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.
Vanícek, Jirí
2011-01-01
Nuclear tunneling and other nuclear quantum effects have been shown to play a significant role in molecules as large as enzymes even at physiological temperatures. I discuss how these quantum phenomena can be accounted for rigorously using Feynman path integrals in calculations of the equilibrium and kinetic isotope effects as well as of the temperature dependence of the rate constant. Because these calculations are extremely computationally demanding, special attention is devoted to increasing the computational efficiency by orders of magnitude by employing efficient path integral estimators.
Hu, Hao; Lu, Zhenyu; Parks, Jerry M.; Burger, Steven K.; Yang, Weitao
2008-01-01
To accurately determine the reaction path and its energetics for enzymatic and solution-phase reactions, we present a sequential sampling and optimization approach that greatly enhances the efficiency of the ab initio quantum mechanics/molecular mechanics minimum free-energy path (QM/MM-MFEP) method. In the QM/MM-MFEP method, the thermodynamics of a complex reaction system is described by the potential of mean force (PMF) surface of the quantum mechanical (QM) subsystem with a small number of degrees of freedom, somewhat like describing a reaction process in the gas phase. The main computational cost of the QM/MM-MFEP method comes from the statistical sampling of conformations of the molecular mechanical (MM) subsystem required for the calculation of the QM PMF and its gradient. In our new sequential sampling and optimization approach, we aim to reduce the amount of MM sampling while still retaining the accuracy of the results by first carrying out MM phase-space sampling and then optimizing the QM subsystem in the fixed-size ensemble of MM conformations. The resulting QM optimized structures are then used to obtain more accurate sampling of the MM subsystem. This process of sequential MM sampling and QM optimization is iterated until convergence. The use of a fixed-size, finite MM conformational ensemble enables the precise evaluation of the QM potential of mean force and its gradient within the ensemble, thus circumventing the challenges associated with statistical averaging and significantly speeding up the convergence of the optimization process. To further improve the accuracy of the QM/MM-MFEP method, the reaction path potential method developed by Lu and Yang [Z. Lu and W. Yang, J. Chem. Phys. 121, 89 (2004)] is employed to describe the QM/MM electrostatic interactions in an approximate yet accurate way with a computational cost that is comparable to classical MM simulations. The new method was successfully applied to two example reaction processes, the
Madsen, Mogens Ove
Begrebet Path Dependence blev oprindelig udviklet inden for New Institutionel Economics af bl.a. David, Arthur og North. Begrebet har spredt sig vidt i samfundsvidenskaberne og undergået en udvikling. Dette paper propagerer for at der er sket så en så omfattende udvikling af begrebet, at man nu kan...... tale om 1. og 2. generation af Path Dependence begrebet. Den nyeste udvikling af begrebet har relevans for metodologi-diskusionerne i relation til Keynes...
Hermanne, A.; Adam Rebeles, R. [Cyclotron Laboratory, Vrije Universiteit Brussel, Brussels 1090 (Belgium); Tárkányi, F.; Takács, S. [Institute of Nuclear Research, Hungarian Academy of Science, 4026 Debrecen (Hungary)
2015-02-15
Activation of thin {sup nat}Os targets, electrodeposited on Ni backings, was investigated for the first time in stacked foil irradiations with 65 MeV and 34 MeV proton beams. Assessments of the produced radionuclides by high resolution gamma-ray spectroscopy yielded excitation functions for formation of {sup 184,} {sup 185,} {sup 186m,m+g,} {sup 187m+g,} {sup 188m+g,} {sup 189m2+m1+g,} {sup 190m2,m1+g,} {sup 192m1+g}Ir and {sup 185cum,} {sup 191m+g}Os, {sup 183m+g}Re. Where available comparisons with the reaction cross sections obtained in 2 earlier studies on enriched {sup 192}Os were made. Reduced uncertainty on cross sections is obtained by simultaneous remeasurement of the {sup 27}Al(p,x){sup 22,24}Na, {sup nat}Ni(p,x){sup 57}Ni and {sup nat}Ti(p,x){sup 48}V monitor reactions over wide relevant energy ranges. Confirmation of monitoring took place by assessment of excitation functions of {sup 61}Cu, {sup 56}Ni, {sup 55,56,57,58}Co and {sup 52}Mn induced in the Ni backings and comparison with a recent compilation for most of these radionuclides. Contributing reactions and overall cross sections are discussed and were evaluated in comparison with the results of the theoretical code TALYS 1.6 (values from the on-line library TENDL-2013)
National Aeronautics and Space Administration — Pathdroid is a framework to analyze binary Android applications for program defects and malicious behaviors. Pathdroid is based on the Java Pathfinder (JPF)...
Karnøe, Peter; Garud, Raghu
2012-01-01
This paper employs path creation as a lens to follow the emergence of the Danish wind turbine cluster. Supplier competencies, regulations, user preferences and a market for wind power did not pre-exist; all had to emerge in a tranformative manner involving multiple actors and artefacts. Competenc......This paper employs path creation as a lens to follow the emergence of the Danish wind turbine cluster. Supplier competencies, regulations, user preferences and a market for wind power did not pre-exist; all had to emerge in a tranformative manner involving multiple actors and artefacts....... Competencies emerged through processes and mechanisms such as co-creation that implicated multiple learning processes. The process was not an orderly linear one as emergent contingencies influenced the learning processes. An implication is that public policy to catalyse clusters cannot be based...
孙玲芳; 候志鲁; 许锋; 周家波
2016-01-01
The paper proposes an energy-saving multi-path adaptive algorithm based on random network coding in wireless sensor networks (RNC-ESMP). First of all, This algorithm considers the nodesˊenergy, let the data packets transmitted on the paths which have least energy consumption during data transferring. Second, considering the decoding probability of the sink nodes as the feedback factor, the algorithm builds a feedback mechanism from the sink nodes to the source nodes to make self-adaptive impossible. Then the algorithm proposes the encoding options and probability of the intermediate nodes so as to reduce the complexity of encoding. At last, it builds the platform on MATLAB to simulate the algorithm. The results of the experiment shows that this algorithm not only can reduce the average energy consumption of networks efficiently but also can extend the networksˊlife-time.%提出一种多路径的无线传感器网络（WSN）自适应节能算法，该算法的实现基于随机网络编码（RNC－ESMP）。其基本思想是：首先，该算法以WSN节点能量为考量，将数据经由节点能量最多的路径传输；其次，以目的节点解码成功率为反馈因子，构建目的节点到源节点的反馈机制，实现自适应；再次，选择合适的编码策略对数据包进行编码。最后在MATLAB环境下搭建仿真平台进行模拟仿真。实验结果表明，相比于传统的多路径算法，RNC－ESMP算法能够有效降低网络平均能耗，延长网络生命周期。
Nussinov Ruth
2006-03-01
Full Text Available Abstract Background While the premise that lateral gene transfer (LGT is a dominant evolutionary force is still in considerable dispute, the case for widespread LGT in the family of aminoacyl-tRNA synthetases (aaRS is no longer contentious. aaRSs are ancient enzymes, guarding the fidelity of the genetic code. They are clustered in two structurally unrelated classes. Only lysine aminoacyl-tRNA synthetase (LysRS is found both as a class 1 and a class 2 enzyme (LysRS1-2. Remarkably, in several extant prokaryotes both classes of the enzyme coexist, a unique phenomenon that has yet to receive its due attention. Results We applied a phylogenetic approach for determining the extent and origin of LGT in prokaryotic LysRS. Reconstructing species trees for Archaea and Bacteria, and inferring that their last common ancestors encoded LysRS1 and LysRS2, respectively, we studied the gains and losses of both classes. A complex pattern of LGT events emerged. In specific groups of organisms LysRS1 was replaced by LysRS2 (and vice versa. In one occasion, within the alpha proteobacteria, a LysRS2 to LysRS1 LGT was followed by reversal to LysRS2. After establishing the most likely LGT paths, we studied the possible origins of the laterally transferred genes. To this end, we reconstructed LysRS gene trees and evaluated the likely origins of the laterally transferred genes. While the sources of LysRS1 LGTs were readily identified, those for LysRS2 remain, for now, uncertain. The replacement of one LysRS by another apparently transits through a stage simultaneously coding for both synthetases, probably conferring a selective advantage to the affected organisms. Conclusion The family of LysRSs features complex LGT events. The currently available data were sufficient for identifying unambiguously the origins of LysRS1 but not of LysRS2 gene transfers. A selective advantage is suggested to organisms encoding simultaneously LysRS1-2.
Nonadiabatic transition path sampling
Sherman, M. C.; Corcelli, S. A.
2016-07-01
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.
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
ZENG-HUI WU; YONG-LIANG LOU; YI-YU LU; JIE YAN
2008-01-01
To establish a TaqMan real-time fluorescent quantitative PCR to detect Vibrio vulnificus based on the hemolysin gene (vvhA) coding cytolysin. Methods Primers and probes in the conserved region of the vvhA gene sequence were designed for the TaqMan real-time PCR to detect 100 bp amplicon from V. vulnificus DNA. Recombinant plasmid pMD19-vvhA100 was constructed and used as a positive control during the detection. Minimal amplification cycles (Ct value) and fluorescence intensity enhancement (△Rn value) were used as observing indexes to optimize the reaction conditions of TaqMan real-time PCR. The TaqMan assay for the detection of Vbirio vulnificus was evaluated in pure culture, mice tissue which artificially contaminated Vibrio vulnificus and clinical samples. Results The established TaqMan real-time PCR showed positive results only for Vibrio vulnificus DNA and pMD19-vvhA100. The standard curve was plotted and the minimum level of the vvhA target from the recombinant plasmid DNA was 10 copies with a Ct value of 37.94±0.19, as the equivalent of 0.01 ng purified genomic DNA of Vibrio vulnificus. The results detected by TaqMan PCR were positive for the 16 clinical samples and all the specimens of peripheral blood and subcutaneous tissue of mice which were infected with Vibrio vulnificus. Conclusion TaqMan real-time PCR is a rapid, effective, and quantitative tool to detect Vibro vulnificus, and can be used in clinical laboratory diagnosis of septicemia and wound infection caused by Vibrio vulnificus.
Seyfried, W. E.; Pester, Nicholas J.; Tutolo, Benjamin M.; Ding, Kang
2015-08-01
Since the first reported discovery of the Lost City hydrothermal system in 2001, it was recognized that seawater alteration of ultramafic rocks plays a key role in the composition of the coexisting vent fluids. The unusually high pH and high concentrations of H2 and CH4 provide compelling evidence for this. Here we report the chemistry of hydrothermal fluids sampled from two vent structures (Beehive: ∼90-116 °C, and M6: ∼75 °C) at Lost City in 2008 during cruise KNOX18RR using ROV Jason 2 and R/V Revelle assets. The vent fluid chemistry at both sites reveals considerable overlap in concentrations of dissolved gases (H2, CH4), trace elements (Cs, Rb, Li, B and Sr), and major elements (SO4, Ca, K, Na, Cl), including a surprising decrease in dissolved Cl, suggesting a common source fluid is feeding both sites. The absence of Mg and relatively high concentrations of Ca and sulfate suggest solubility control by serpentine-diopside-anhydrite, while trace alkali concentrations, especially Rb and Cs, are high, assuming a depleted mantle protolith. In both cases, but especially for Beehive vent fluid, the silica concentrations are well in excess of those expected for peridotite alteration and the coexistence of serpentine-brucite at all reasonable temperatures. However, both the measured pH and silica values are in better agreement with serpentine-diopside-tremolite-equilibria. Geochemical modeling demonstrates that reaction of plagioclase with serpentinized peridotite can shift the chemical system away from brucite and into the tremolite stability field. This is consistent with the complex intermingling of peridotite and gabbroic bodies commonly observed within the Atlantis Massif. We speculate the existence of such plagioclase bearing peridotite may also account for the highly enriched trace alkali (Cs, Rb) concentrations in the Lost City vent fluids. Additionally, reactive transport modeling taking explicit account of temperature dependent rates of mineral
Safont, Vicent S; González-Navarrete, Patricio; Oliva, Mónica; Andrés, Juan
2015-12-28
A detailed study on all stages associated with the reaction mechanisms for the denitrogenation of 2,3-diazabicyclo[2.2.1]hept-2-ene derivatives (DBX, with X substituents at the methano-bridge carbon atom, X = H and OH) is presented. In particular, we have characterized the processes leading to cycloalkene derivatives through migration-type mechanisms as well as the processes leading to cyclopentil-1,3-diradical species along concerted or stepwise pathways. The reaction mechanisms have been further analysed within the bonding evolution theory framework at B3LYP and M05-2X/6-311+G(2d,p) levels of theory. Analysis of the results allows us to obtain the intimate electronic mechanism for the studied processes, providing a new topological picture of processes underlying the correlation between the experimental measurements obtained by few-optical-cycle visible pulse radiation and the quantum topological analysis of the electron localization function (ELF) in terms of breaking/forming processes along this chemical rearrangement. The evolution of the population of the disynaptic basin V(N1,N2) can be related to the experimental observation associated with the N=N stretching mode evolution, relative to the N2 release, along the reaction process. This result allows us to determine why the N2 release is easier for the DBH case via a concerted mechanism compared to the stepwise mechanism found in the DBOH system. This holds the key to unprecedented insight into the mapping of the electrons making/breaking the bonds while the bonds change.
Shemesh, Dorit; Domcke, Wolfgang
2011-07-11
The capped dipeptides Ac-L-Phe-Xxx-NH(2) , Xxx=L-Ala, D-Ala, Aib, where Aib (aminoisobutyric acid) is a non-chiral amino acid, have been investigated by means of UV/IR double-resonance spectroscopy in supersonic jets and density functional theory calculations by Gloaguen et al. [Phys. Chem. Chem. Phys. 2007, 9, 4491]. The UV and IR spectra of five different species were observed and their structures assigned by comparison with calculated vibrational frequencies in the NH-stretching region. The peptides with two chiral residues can form homochiral or heterochiral species. In addition, γ-turns exist as two helical forms (γ(D), γ(L)) of opposite handedness. Herein, we explore the excited-state potential-energy surfaces of these dipeptides with ab initio calculations. Vertical and adiabatic excitation energies, excited-state reaction paths and conical intersections are characterized with the ADC(2) propagator method. It is shown that electron/proton transfer along the hydrogen bond of the γ-turn gives rise to efficient radiationless deactivation of the (1)ππ* state of the chromophore via several conical intersections. While the homo/hetero chirality of the residues appears to have a negligible effect on the photophysical dynamics, we found evidence that the γ(L) conformers may have shorter excited-state lifetimes (and thus higher photostability) than the γ(D) conformers.
Combustion chamber analysis code
Przekwas, A. J.; Lai, Y. G.; Krishnan, A.; Avva, R. K.; Giridharan, M. G.
1993-05-01
A three-dimensional, time dependent, Favre averaged, finite volume Navier-Stokes code has been developed to model compressible and incompressible flows (with and without chemical reactions) in liquid rocket engines. The code has a non-staggered formulation with generalized body-fitted-coordinates (BFC) capability. Higher order differencing methodologies such as MUSCL and Osher-Chakravarthy schemes are available. Turbulent flows can be modeled using any of the five turbulent models present in the code. A two-phase, two-liquid, Lagrangian spray model has been incorporated into the code. Chemical equilibrium and finite rate reaction models are available to model chemically reacting flows. The discrete ordinate method is used to model effects of thermal radiation. The code has been validated extensively against benchmark experimental data and has been applied to model flows in several propulsion system components of the SSME and the STME.
Code Disentanglement: Initial Plan
Wohlbier, John Greaton [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Kelley, Timothy M. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Rockefeller, Gabriel M. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Calef, Matthew Thomas [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
2015-01-27
The first step to making more ambitious changes in the EAP code base is to disentangle the code into a set of independent, levelized packages. We define a package as a collection of code, most often across a set of files, that provides a defined set of functionality; a package a) can be built and tested as an entity and b) fits within an overall levelization design. Each package contributes one or more libraries, or an application that uses the other libraries. A package set is levelized if the relationships between packages form a directed, acyclic graph and each package uses only packages at lower levels of the diagram (in Fortran this relationship is often describable by the use relationship between modules). Independent packages permit independent- and therefore parallel|development. The packages form separable units for the purposes of development and testing. This is a proven path for enabling finer-grained changes to a complex code.
vanden-Eijnden, E.
The dynamical behavior of many systems arising in physics, chemistry, biology, etc. is dominated by rare but important transition events between long lived states. For over 70 years, transition state theory (TST) has provided the main theoretical framework for the description of these events [17,33,34]. Yet, while TST and evolutions thereof based on the reactive flux formalism [1, 5] (see also [30,31]) give an accurate estimate of the transition rate of a reaction, at least in principle, the theory tells very little in terms of the mechanism of this reaction. Recent advances, such as transition path sampling (TPS) of Bolhuis, Chandler, Dellago, and Geissler [3, 7] or the action method of Elber [15, 16], may seem to go beyond TST in that respect: these techniques allow indeed to sample the ensemble of reactive trajectories, i.e. the trajectories by which the reaction occurs. And yet, the reactive trajectories may again be rather uninformative about the mechanism of the reaction. This may sound paradoxical at first: what more than actual reactive trajectories could one need to understand a reaction? The problem, however, is that the reactive trajectories by themselves give only a very indirect information about the statistical properties of these trajectories. This is similar to why statistical mechanics is not simply a footnote in books about classical mechanics. What is the probability density that a trajectory be at a given location in state-space conditional on it being reactive? What is the probability current of these reactive trajectories? What is their rate of appearance? These are the questions of interest and they are not easy to answer directly from the ensemble of reactive trajectories. The right framework to tackle these questions also goes beyond standard equilibrium statistical mechanics because of the nontrivial bias that the very definition of the reactive trajectories imply - they must be involved in a reaction. The aim of this chapter is to
Eklund, Kerri
2016-01-01
The Guide to the Code of Ethics for Nurses is an excellent guideline for all nurses regardless of their area of practice. I greatly enjoyed reading the revisions in place within the 2015 edition and refreshing my nursing conscience. I plan to always keep my Guide to the Code of Ethics for Nurses near in order to keep my moral compass from veering off the path of quality care.
Fabio Burderi
2007-05-01
Full Text Available Motivated by the study of decipherability conditions for codes weaker than Unique Decipherability (UD, we introduce the notion of coding partition. Such a notion generalizes that of UD code and, for codes that are not UD, allows to recover the ``unique decipherability" at the level of the classes of the partition. By tacking into account the natural order between the partitions, we define the characteristic partition of a code X as the finest coding partition of X. This leads to introduce the canonical decomposition of a code in at most one unambiguouscomponent and other (if any totally ambiguouscomponents. In the case the code is finite, we give an algorithm for computing its canonical partition. This, in particular, allows to decide whether a given partition of a finite code X is a coding partition. This last problem is then approached in the case the code is a rational set. We prove its decidability under the hypothesis that the partition contains a finite number of classes and each class is a rational set. Moreover we conjecture that the canonical partition satisfies such a hypothesis. Finally we consider also some relationships between coding partitions and varieties of codes.
Høgdall, Estrid; Vuust, Jens; Lind, Peter;
2000-01-01
of using TGR gene variants as markers to distinguish among T. gondii isolates from different animals and different geographical sources. Based on the band patterns obtained by restriction fragment length polymorphism (RFLP) analysis of the polymerase chain reaction (PCR) amplified TGR sequences, the T...
Path Integrals and Hamiltonians
Baaquie, Belal E.
2014-03-01
1. Synopsis; Part I. Fundamental Principles: 2. The mathematical structure of quantum mechanics; 3. Operators; 4. The Feynman path integral; 5. Hamiltonian mechanics; 6. Path integral quantization; Part II. Stochastic Processes: 7. Stochastic systems; Part III. Discrete Degrees of Freedom: 8. Ising model; 9. Ising model: magnetic field; 10. Fermions; Part IV. Quadratic Path Integrals: 11. Simple harmonic oscillators; 12. Gaussian path integrals; Part V. Action with Acceleration: 13. Acceleration Lagrangian; 14. Pseudo-Hermitian Euclidean Hamiltonian; 15. Non-Hermitian Hamiltonian: Jordan blocks; 16. The quartic potential: instantons; 17. Compact degrees of freedom; Index.
Baras, John
2010-01-01
The algebraic path problem is a generalization of the shortest path problem in graphs. Various instances of this abstract problem have appeared in the literature, and similar solutions have been independently discovered and rediscovered. The repeated appearance of a problem is evidence of its relevance. This book aims to help current and future researchers add this powerful tool to their arsenal, so that they can easily identify and use it in their own work. Path problems in networks can be conceptually divided into two parts: A distillation of the extensive theory behind the algebraic path pr
Making your code citable with the Astrophysics Source Code Library
Allen, Alice; DuPrie, Kimberly; Schmidt, Judy; Berriman, G. Bruce; Hanisch, Robert J.; Mink, Jessica D.; Nemiroff, Robert J.; Shamir, Lior; Shortridge, Keith; Taylor, Mark B.; Teuben, Peter J.; Wallin, John F.
2016-01-01
The Astrophysics Source Code Library (ASCL, ascl.net) is a free online registry of codes used in astronomy research. With nearly 1,200 codes, it is the largest indexed resource for astronomy codes in existence. Established in 1999, it offers software authors a path to citation of their research codes even without publication of a paper describing the software, and offers scientists a way to find codes used in refereed publications, thus improving the transparency of the research. It also provides a method to quantify the impact of source codes in a fashion similar to the science metrics of journal articles. Citations using ASCL IDs are accepted by major astronomy journals and if formatted properly are tracked by ADS and other indexing services. The number of citations to ASCL entries increased sharply from 110 citations in January 2014 to 456 citations in September 2015. The percentage of code entries in ASCL that were cited at least once rose from 7.5% in January 2014 to 17.4% in September 2015. The ASCL's mid-2014 infrastructure upgrade added an easy entry submission form, more flexible browsing, search capabilities, and an RSS feeder for updates. A Changes/Additions form added this past fall lets authors submit links for papers that use their codes for addition to the ASCL entry even if those papers don't formally cite the codes, thus increasing the transparency of that research and capturing the value of their software to the community.
Multi-Dimensional Path Queries
Bækgaard, Lars
1998-01-01
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...... 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...
Latorre, Jose I
2015-01-01
There exists a remarkable four-qutrit state that carries absolute maximal entanglement in all its partitions. Employing this state, we construct a tensor network that delivers a holographic many body state, the H-code, where the physical properties of the boundary determine those of the bulk. This H-code is made of an even superposition of states whose relative Hamming distances are exponentially large with the size of the boundary. This property makes H-codes natural states for a quantum memory. H-codes exist on tori of definite sizes and get classified in three different sectors characterized by the sum of their qutrits on cycles wrapped through the boundaries of the system. We construct a parent Hamiltonian for the H-code which is highly non local and finally we compute the topological entanglement entropy of the H-code.
Applications guide to the MORSE Monte Carlo code
Cramer, S.N.
1985-08-01
A practical guide for the implementation of the MORESE-CG Monte Carlo radiation transport computer code system is presented. The various versions of the MORSE code are compared and contrasted, and the many references dealing explicitly with the MORSE-CG code are reviewed. The treatment of angular scattering is discussed, and procedures for obtaining increased differentiality of results in terms of reaction types and nuclides from a multigroup Monte Carlo code are explained in terms of cross-section and geometry data manipulation. Examples of standard cross-section data input and output are shown. Many other features of the code system are also reviewed, including (1) the concept of primary and secondary particles, (2) fission neutron generation, (3) albedo data capability, (4) DOMINO coupling, (5) history file use for post-processing of results, (6) adjoint mode operation, (7) variance reduction, and (8) input/output. In addition, examples of the combinatorial geometry are given, and the new array of arrays geometry feature (MARS) and its three-dimensional plotting code (JUNEBUG) are presented. Realistic examples of user routines for source, estimation, path-length stretching, and cross-section data manipulation are given. A deatiled explanation of the coupling between the random walk and estimation procedure is given in terms of both code parameters and physical analogies. The operation of the code in the adjoint mode is covered extensively. The basic concepts of adjoint theory and dimensionality are discussed and examples of adjoint source and estimator user routines are given for all common situations. Adjoint source normalization is explained, a few sample problems are given, and the concept of obtaining forward differential results from adjoint calculations is covered. Finally, the documentation of the standard MORSE-CG sample problem package is reviewed and on-going and future work is discussed.
Kubilius, Jonas
2014-01-01
Sharing code is becoming increasingly important in the wake of Open Science. In this review I describe and compare two popular code-sharing utilities, GitHub and Open Science Framework (OSF). GitHub is a mature, industry-standard tool but lacks focus towards researchers. In comparison, OSF offers a one-stop solution for researchers but a lot of functionality is still under development. I conclude by listing alternative lesser-known tools for code and materials sharing.
Bessenrodt, Christine; Olsson, Jørn Børling; Sellers, James A.
2013-01-01
We give a complete classification of the unique path partitions and study congruence properties of the function which enumerates such partitions.......We give a complete classification of the unique path partitions and study congruence properties of the function which enumerates such partitions....
Garud, Raghu; Karnøe, Peter
the place of agency in these theories that take history so seriously. In the end, they are as interested in path creation and destruction as they are in path dependence. This book is compiled of both theoretical and empirical writing. It shows relatively well-known industries such as the automobile...
Free path groupoid grading on Leavitt path algebras
Goncalves, Daniel; Yoneda, Gabriela
2015-01-01
In this work we realize Leavitt path algebras as partial skew groupoid rings. This yields a free path groupoid grading on Leavitt path algebras. Using this grading we characterize free path groupoid graded isomorphisms of Leavitt path algebras that preserves generators.
Cox, Geoff
Speaking Code begins by invoking the “Hello World” convention used by programmers when learning a new language, helping to establish the interplay of text and code that runs through the book. Interweaving the voice of critical writing from the humanities with the tradition of computing and software...
2014-12-01
QPSK Gaussian channels . .......................................................................... 39 vi 1. INTRODUCTION Forward error correction (FEC...Capacity of BSC. 7 Figure 5. Capacity of AWGN channel . 8 4. INTRODUCTION TO POLAR CODES Polar codes were introduced by E. Arikan in [1]. This paper...Under authority of C. A. Wilgenbusch, Head ISR Division EXECUTIVE SUMMARY This report describes the results of the project “More reliable wireless
Path Creation, Path Dependence and Breaking Away from the Path
Wang, Jens Erik; 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...... the importance of intermediate outcomes, which in the case of Nokia was the importance of software ecosystems and adaptable mobile devices. Furthermore, we show how the layers of path dependence mutually reinforce each other and become stronger....
Simons, Jacob V., Jr.
2017-01-01
The critical path method/program evaluation and review technique method of project scheduling is based on the importance of managing a project's critical path(s). Although a critical path is the longest path through a network, its location in large projects is facilitated by the computation of activity slack. However, logical fallacies in…
Grossu, I. V.; Besliu, C.; Jipa, Al.; Felea, D.; Esanu, T.; Stan, E.; Bordeianu, C. C.
2013-04-01
In this paper we present a new version of the Chaos Many-Body Engine C# application (Grossu et al. 2012 [1]). In order to benefit from the latest technological advantages, we migrated the application from .Net Framework 2.0 to .Net Framework 4.0. New tools were implemented also. Trying to estimate the particle interactions dependence on initial conditions, we considered a new distance, which takes into account only the structural differences between two systems. We used this distance for implementing the “Structural Lyapunov” function. We propose also a new precision test based on temporal reversed simulations. New version program summaryProgram title: Chaos Many-Body Engine v03 Catalogue identifier: AEGH_v3_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEGH_v3_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 214429 No. of bytes in distributed program, including test data, etc.: 9512380 Distribution format: tar.gz Programming language: Visual C# .Net 2010 Computer: PC Operating system: .Net Framework 4.0 running on MS Windows RAM: 128 MB Classification: 24.60.Lz, 05.45.a Catalogue identifier of previous version: AEGH_v2_0 Journal reference of previous version: Computer Physics Communications 183 (2012) 1055-1059 Does the new version supersede the previous version?: Yes Nature of problem: Chaos analysis of three-dimensional, relativistic many-body systems with reactions. Solution method: Second order Runge-Kutta algorithm. Implementation of temporal reversed simulation precision test, and “Structural Lyapunov” function. In order to benefit from the advantages involved in the latest technologies (e.g. LINQ Queries [2]), Chaos Many-Body Engine was migrated from .Net Framework 2.0 to .Net Framework 4.0. In addition to existing energy conservation
Dissociation path for H2 on Al(110)
Hammer, Bjørk; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet
1992-01-01
The minimum energy path is calculated for an H2 molecule dissociating on an Al(110) surface within local density functional theory. The properties of the potential energy surface along the five H2 ionic coordinates perpendicular to the reaction path are also determined and shown to be essential...
Mobile robot dynamic path planning based on improved genetic algorithm
Wang, Yong; Zhou, Heng; Wang, Ying
2017-08-01
In dynamic unknown environment, the dynamic path planning of mobile robots is a difficult problem. In this paper, a dynamic path planning method based on genetic algorithm is proposed, and a reward value model is designed to estimate the probability of dynamic obstacles on the path, and the reward value function is applied to the genetic algorithm. Unique coding techniques reduce the computational complexity of the algorithm. The fitness function of the genetic algorithm fully considers three factors: the security of the path, the shortest distance of the path and the reward value of the path. The simulation results show that the proposed genetic algorithm is efficient in all kinds of complex dynamic environments.
Transition Path Sampling: throwing ropes over dark mountain passes
Bolhuis, P.G.; Dellago, C.; Geissler, P.L.; Chandler, D.
2002-01-01
Abstract This article reviews the concepts and methods of transition path sampling. These methods allowcomputational studies of rare events without requiring prior knowledge of mechanisms, reaction coordinates, and transition states. Based upon a statistical mechanics of trajectory space, they provi
Tortuous path chemical preconcentrator
Manginell, Ronald P.; Lewis, Patrick R.; Adkins, Douglas R.; Wheeler, David R.; Simonson, Robert J.
2010-09-21
A non-planar, tortuous path chemical preconcentrator has a high internal surface area having a heatable sorptive coating that can be used to selectively collect and concentrate one or more chemical species of interest from a fluid stream that can be rapidly released as a concentrated plug into an analytical or microanalytical chain for separation and detection. The non-planar chemical preconcentrator comprises a sorptive support structure having a tortuous flow path. The tortuosity provides repeated twists, turns, and bends to the flow, thereby increasing the interfacial contact between sample fluid stream and the sorptive material. The tortuous path also provides more opportunities for desorption and readsorption of volatile species. Further, the thermal efficiency of the tortuous path chemical preconcentrator is comparable or superior to the prior non-planar chemical preconcentrator. Finally, the tortuosity can be varied in different directions to optimize flow rates during the adsorption and desorption phases of operation of the preconcentrator.
Charkiewicz, A
2000-01-01
Before the Career Path system, jobs were classified according to grades with general statutory definitions, guided by the "Job Catalogue" which defined 6 evaluation criteria with example illustrations in the form of "typical" job descriptions. Career Paths were given concise statutory definitions necessitating a method of description and evaluation adapted to their new wider-band salary concept. Evaluations were derived from the same 6 criteria but the typical descriptions became unusable. In 1999, a sub-group of the Standing Concertation Committee proposed a new guide for describing Career Paths, adapted to their wider career concept by expanding the 6 evaluation criteria into 9. For each criterion several levels were established tracing the expected evolution of job level profiles and personal competencies over their longer salary ranges. While providing more transparency to supervisors and staff, the Guide's official use would be by services responsible for vacancy notices, Career Path evaluations and rela...
CORMEN: Coding-Aware Opportunistic Routing in Wireless Mess Network
Islam, Jeherul
2010-01-01
These Network Coding improves the network operation beyond the traditional routing or store-and-forward, by mixing of data stream within a network. Network coding techniques explicitly minimizes the total no of transmission in wireless network. The Coding-aware routing maximizes the coding opportunity by finding the coding possible path for every packet in the network. Here we propose CORMEN: a new coding-aware routing mechanism based on opportunistic routing. In CORMEN, every node independently can take the decision whether to code packets or not and forwarding of packets is based on the coding opportunity available.
Microstructural path analysis of martensite burst
Paulo Rangel Rios
2010-03-01
Full Text Available Modeling the martensite reaction requires reckoning with spatial aspects of the reaction. For that, we used formal kinetics, more specifically, the microstructural path method (MPM to analyze the microstructure observed in a burst. The microstructural path analysis revealed that the size of the spread cluster in extended space, characterized by the Vandermeer and Juul-Jensen's impingement compensated mean intercept length, λG, remained constant, independently of the parent austenite grain size. Moreover, current analysis introduced a purely formal description of the reaction progress by taking the parent austenite grain size as the progress variable. This description worked very well and resulted in a relationship between the volume fraction of partially transformed austenite, V VG, and austenite grain size, λG. The significance of these findings in the light of the advantages and disadvantages of formal kinetics is discussed.
Deepak Goyal
2013-07-01
Full Text Available This paper addresses the malicious node detection and path optimization problem for wireless sensor networks. Malicious node detection in neighborhood is a needed because that node may cause incorrect decisions or energy depletion. In this paper APSO (combination of Artificial bee colony and particular swarm optimization is used to choose an optimized path. Through this improved version we will overcome the disadvantage of local optimal which comes when we use PSO approach.
Bondas, Terese
2006-07-01
The aim was to explore why nurses enter nursing leadership and apply for a management position in health care. The study is part of a research programme in nursing leadership and evidence-based care. Nursing has not invested enough in the development of nursing leadership for the development of patient care. There is scarce research on nurses' motives and reasons for committing themselves to a career in nursing leadership. A strategic sample of 68 Finnish nurse leaders completed a semistructured questionnaire. Analytic induction was applied in an attempt to generate a theory. A theory, Paths to Nursing Leadership, is proposed for further research. Four different paths were found according to variations between the nurse leaders' education, primary commitment and situational factors. They are called the Path of Ideals, the Path of Chance, the Career Path and the Temporary Path. Situational factors and role models of good but also bad nursing leadership besides motivational and educational factors have played a significant role when Finnish nurses have entered nursing leadership. The educational requirements for nurse leaders and recruitment to nursing management positions need serious attention in order to develop a competent nursing leadership.
Efficient and Universal Corruption Resilient Fountain Codes
Cohen, Asaf; Tzachar, Nir
2011-01-01
In this paper, we present a new family of fountain codes which overcome adversarial errors. That is, we consider the possibility that some portion of the arriving packets of a rateless erasure code are corrupted in an undetectable fashion. In practice, the corrupted packets may be attributed to a portion of the communication paths which are controlled by an adversary or to a portion of the sources that are malicious. The presented codes resemble and extend LT and Raptor codes. Yet, their benefits over existing coding schemes are manifold. First, to overcome the corrupted packets, our codes use information theoretic techniques, rather than cryptographic primitives. Thus, no secret channel between the senders and the receivers is required. Second, the encoders in the suggested scheme are oblivious to the strength of the adversary, yet perform as if its strength was known in advance. Third, the sparse structure of the codes facilitates efficient decoding. Finally, the codes easily fit a decentralized scenario wi...
The effect of varying path properties in path steering tasks
Liu, L.; Liere, R. van
2010-01-01
Path steering is a primitive 3D interaction task that requires the user to navigate through a path of a given length and width. In a previous paper, we have conducted controlled experiments in which users operated a pen input device to steer a cursor through a 3D path subject to fixed path propertie
Towards Bounded Infeasible Code Detection
Christ, Jürgen; Schäf, Martin
2012-01-01
A first step towards more reliable software is to execute each statement and each control-flow path in a method once. In this paper, we present a formal method to automatically compute test cases for this purpose based on the idea of a bounded infeasible code detection. The method first unwinds all loops in a program finitely often and then encodes all feasible executions of the loop-free programs in a logical formula. Helper variables are introduced such that a theorem prover can reconstruct the control-flow path of a feasible execution from a satisfying valuation of this formula. Based on this formula, we present one algorithm that computes a feasible path cover and one algorithm that computes a feasible statement cover. We show that the algorithms are complete for loop-free programs and that they can be implemented efficiently. We further provide a sound algorithm to compute procedure summaries which makes the method scalable to larger programs.
Ravishankar, C., Hughes Network Systems, Germantown, MD
1998-05-08
Speech is the predominant means of communication between human beings and since the invention of the telephone by Alexander Graham Bell in 1876, speech services have remained to be the core service in almost all telecommunication systems. Original analog methods of telephony had the disadvantage of speech signal getting corrupted by noise, cross-talk and distortion Long haul transmissions which use repeaters to compensate for the loss in signal strength on transmission links also increase the associated noise and distortion. On the other hand digital transmission is relatively immune to noise, cross-talk and distortion primarily because of the capability to faithfully regenerate digital signal at each repeater purely based on a binary decision. Hence end-to-end performance of the digital link essentially becomes independent of the length and operating frequency bands of the link Hence from a transmission point of view digital transmission has been the preferred approach due to its higher immunity to noise. The need to carry digital speech became extremely important from a service provision point of view as well. Modem requirements have introduced the need for robust, flexible and secure services that can carry a multitude of signal types (such as voice, data and video) without a fundamental change in infrastructure. Such a requirement could not have been easily met without the advent of digital transmission systems, thereby requiring speech to be coded digitally. The term Speech Coding is often referred to techniques that represent or code speech signals either directly as a waveform or as a set of parameters by analyzing the speech signal. In either case, the codes are transmitted to the distant end where speech is reconstructed or synthesized using the received set of codes. A more generic term that is applicable to these techniques that is often interchangeably used with speech coding is the term voice coding. This term is more generic in the sense that the
Shortest Paths in Microseconds
Agarwal, Rachit; Godfrey, P Brighten; Zhao, Ben Y
2013-01-01
Computing shortest paths is a fundamental primitive for several social network applications including socially-sensitive ranking, location-aware search, social auctions and social network privacy. Since these applications compute paths in response to a user query, the goal is to minimize latency while maintaining feasible memory requirements. We present ASAP, a system that achieves this goal by exploiting the structure of social networks. ASAP preprocesses a given network to compute and store a partial shortest path tree (PSPT) for each node. The PSPTs have the property that for any two nodes, each edge along the shortest path is with high probability contained in the PSPT of at least one of the nodes. We show that the structure of social networks enable the PSPT of each node to be an extremely small fraction of the entire network; hence, PSPTs can be stored efficiently and each shortest path can be computed extremely quickly. For a real network with 5 million nodes and 69 million edges, ASAP computes a short...
Williams, Virginia Vassilevska
2010-01-01
The replacement paths problem for directed graphs is to find for given nodes s and t and every edge e on the shortest path between them, the shortest path between s and t which avoids e. For unweighted directed graphs on n vertices, the best known algorithm runtime was \\tilde{O}(n^{2.5}) by Roditty and Zwick. For graphs with integer weights in {-M,...,M}, Weimann and Yuster recently showed that one can use fast matrix multiplication and solve the problem in O(Mn^{2.584}) time, a runtime which would be O(Mn^{2.33}) if the exponent \\omega of matrix multiplication is 2. We improve both of these algorithms. Our new algorithm also relies on fast matrix multiplication and runs in O(M n^{\\omega} polylog(n)) time if \\omega>2 and O(n^{2+\\eps}) for any \\eps>0 if \\omega=2. Our result shows that, at least for small integer weights, the replacement paths problem in directed graphs may be easier than the related all pairs shortest paths problem in directed graphs, as the current best runtime for the latter is \\Omega(n^{2.5...
Cox, Geoff
; alternatives to mainstream development, from performances of the live-coding scene to the organizational forms of commons-based peer production; the democratic promise of social media and their paradoxical role in suppressing political expression; and the market’s emptying out of possibilities for free...... development, Speaking Code unfolds an argument to undermine the distinctions between criticism and practice, and to emphasize the aesthetic and political aspects of software studies. Not reducible to its functional aspects, program code mirrors the instability inherent in the relationship of speech...... expression in the public realm. The book’s line of argument defends language against its invasion by economics, arguing that speech continues to underscore the human condition, however paradoxical this may seem in an era of pervasive computing....
Smoothing of Piecewise Linear Paths
Michel Waringo
2008-11-01
Full Text Available We present an anytime-capable fast deterministic greedy algorithm for smoothing piecewise linear paths consisting of connected linear segments. With this method, path points with only a small influence on path geometry (i.e. aligned or nearly aligned points are successively removed. Due to the removal of less important path points, the computational and memory requirements of the paths are reduced and traversing the path is accelerated. Our algorithm can be used in many different applications, e.g. sweeping, path finding, programming-by-demonstration in a virtual environment, or 6D CNC milling. The algorithm handles points with positional and orientational coordinates of arbitrary dimension.
Path-sensitive analysis for reducing rollback overheads
O'Brien, John K.P.; Wang, Kai-Ting Amy; Yamashita, Mark; Zhuang, Xiaotong
2014-07-22
A mechanism is provided for path-sensitive analysis for reducing rollback overheads. The mechanism receives, in a compiler, program code to be compiled to form compiled code. The mechanism divides the code into basic blocks. The mechanism then determines a restore register set for each of the one or more basic blocks to form one or more restore register sets. The mechanism then stores the one or more register sets such that responsive to a rollback during execution of the compiled code. A rollback routine identifies a restore register set from the one or more restore register sets and restores registers identified in the identified restore register set.
TRACING EFFICIENT PATH USING WEB PATH TRACING
L.K. Joshila Grace
2014-01-01
Full Text Available In the fast improving society, people depend on online purchase of goods than spending time physically. So there are lots of resources emerged for this online buying and selling of materials. Efficient and attractive web sites would be the best to sell the goods to people. To know whether a web site is reaching the mind of the customers or not, a high speed analysis is done periodically by the web developers. This works helps for the web site developers in knowing the weaker and stronger section of their web site. Parameters like frequency and utility are used for quantitative and qualitative analysis respectively. Addition to this down loads, book marks and the like/dislike of the particular web site is also considered. A new web path trace tree structure is implemented. A mathematical implementation is done to predict the efficient pattern used by the web site visitors.
Li, Fajie
2011-01-01
This unique text/reference reviews algorithms for the exact or approximate solution of shortest-path problems, with a specific focus on a class of algorithms called rubberband algorithms. Discussing each concept and algorithm in depth, the book includes mathematical proofs for many of the given statements. Topics and features: provides theoretical and programming exercises at the end of each chapter; presents a thorough introduction to shortest paths in Euclidean geometry, and the class of algorithms called rubberband algorithms; discusses algorithms for calculating exact or approximate ESPs i
A note on Type II covolutional codes
Johannesson, Rolf; Ståhl, Per; Wittenmark, Emma
2000-01-01
The result of a search for the world's second type II (doubly-even and self-dual) convolutional code is reported. A rate R=4/8, 16-state, time-invariant, convolutional code with free distance dfree=8 was found to be type II. The initial part of its weight spectrum is better than that of the Golay convolutional code (GCC). Generator matrices and path weight enumerators for some other type II convolutional codes are given. By the “wrap-around” technique tail-biting versions of (32, 18, 8) T...
Delbecq, J.M
1999-07-01
The Aster code is a 2D or 3D finite-element calculation code for structures developed by the R and D direction of Electricite de France (EdF). This dossier presents a complete overview of the characteristics and uses of the Aster code: introduction of version 4; the context of Aster (organisation of the code development, versions, systems and interfaces, development tools, quality assurance, independent validation); static mechanics (linear thermo-elasticity, Euler buckling, cables, Zarka-Casier method); non-linear mechanics (materials behaviour, big deformations, specific loads, unloading and loss of load proportionality indicators, global algorithm, contact and friction); rupture mechanics (G energy restitution level, restitution level in thermo-elasto-plasticity, 3D local energy restitution level, KI and KII stress intensity factors, calculation of limit loads for structures), specific treatments (fatigue, rupture, wear, error estimation); meshes and models (mesh generation, modeling, loads and boundary conditions, links between different modeling processes, resolution of linear systems, display of results etc..); vibration mechanics (modal and harmonic analysis, dynamics with shocks, direct transient dynamics, seismic analysis and aleatory dynamics, non-linear dynamics, dynamical sub-structuring); fluid-structure interactions (internal acoustics, mass, rigidity and damping); linear and non-linear thermal analysis; steels and metal industry (structure transformations); coupled problems (internal chaining, internal thermo-hydro-mechanical coupling, chaining with other codes); products and services. (J.S.)
Optimal codes as Tanner codes with cyclic component codes
Høholdt, Tom; Pinero, Fernando; Zeng, Peng
2014-01-01
In this article we study a class of graph codes with cyclic code component codes as affine variety codes. Within this class of Tanner codes we find some optimal binary codes. We use a particular subgraph of the point-line incidence plane of A(2,q) as the Tanner graph, and we are able to describe...... the codes succinctly using Gröbner bases....
McGarvey, Lynn M.; Sterenberg, Gladys Y.; Long, Julie S.
2013-01-01
The authors elucidate what they saw as three important challenges to overcome along the path to becoming elementary school mathematics teacher leaders: marginal interest in math, low self-confidence, and teaching in isolation. To illustrate how these challenges were mitigated, they focus on the stories of two elementary school teachers--Laura and…
Reparametrizations of Continuous Paths
Fahrenberg, Uli; Raussen, Martin
2007-01-01
compare it to the distributive lattice of countable subsets of the unit interval. The results obtained are used to analyse the space of traces in a topological space, i.e., the space of continuous paths up to reparametrization equivalence. This space is shown to be homeomorphic to the space of regular...
Peter Juhasz
2017-03-01
Full Text Available While risk management gained popularity during the last decades even some of the basic risk types are still far out of focus. One of these is path dependency that refers to the uncertainty of how we reach a certain level of total performance over time. While decision makers are careful in accessing how their position will look like the end of certain periods, little attention is given how they will get there through the period. The uncertainty of how a process will develop across a shorter period of time is often “eliminated” by simply choosing a longer planning time interval, what makes path dependency is one of the most often overlooked business risk types. After reviewing the origin of the problem we propose and compare seven risk measures to access path. Traditional risk measures like standard deviation of sub period cash flows fail to capture this risk type. We conclude that in most cases considering the distribution of the expected cash flow effect caused by the path dependency may offer the best method, but we may need to use several measures at the same time to include all the optimisation limits of the given firm
Barabás, Orsolya; Németh, Veronika; Bodor, Andrea; Perczel, András; Rosta, Edina; Kele, Zoltán; Zagyva, Imre; Szabadka, Zoltán; Grolmusz, Vince I; Wilmanns, Matthias; Vértessy, Beáta G
2013-12-01
Enzymatic synthesis and hydrolysis of nucleoside phosphate compounds play a key role in various biological pathways, like signal transduction, DNA synthesis and metabolism. Although these processes have been studied extensively, numerous key issues regarding the chemical pathway and atomic movements remain open for many enzymatic reactions. Here, using the Mason-Pfizer monkey retrovirus dUTPase, we study the dUTPase-catalyzed hydrolysis of dUTP, an incorrect DNA building block, to elaborate the mechanistic details at high resolution. Combining mass spectrometry analysis of the dUTPase-catalyzed reaction carried out in and quantum mechanics/molecular mechanics (QM/MM) simulation, we show that the nucleophilic attack occurs at the α-phosphate site. Phosphorus-31 NMR spectroscopy ((31)P-NMR) analysis confirms the site of attack and shows the capability of dUTPase to cleave the dUTP analogue α,β-imido-dUTP, containing the imido linkage usually regarded to be non-hydrolyzable. We present numerous X-ray crystal structures of distinct dUTPase and nucleoside phosphate complexes, which report on the progress of the chemical reaction along the reaction coordinate. The presently used combination of diverse structural methods reveals details of the nucleophilic attack and identifies a novel enzyme-product complex structure.
Contracting Graphs to Paths and Trees
Heggernes, Pinar; Lévêque, Benjamin; Lokshtanov, Daniel; Paul, Christophe
2011-01-01
Vertex deletion and edge deletion problems play a central role in Parameterized Complexity. Examples include classical problems like Feedback Vertex Set, Odd Cycle Transversal, and Chordal Deletion. Interestingly, the study of edge contraction problems of this type from a parameterized perspective has so far been left largely unexplored. We consider two basic edge contraction problems, which we call Path-Contractibility and Tree-Contractibility. Both problems take an undirected graph $G$ and an integer $k$ as input, and the task is to determine whether we can obtain a path or an acyclic graph, respectively, by contracting at most $k$ edges of $G$. Our main contribution is an algorithm with running time $4^{k+O(\\log^2 k)} + n^{O(1)}$ for Path-Contractibility and an algorithm with running time $4.88^k n^{O(1)}$ for Tree-Contractibility, based on a novel application of the color coding technique of Alon, Yuster and Zwick. Furthermore, we show that Path-Contractibility has a kernel with at most $5k+3$ vertices, w...
An optimization approach for mapping and measuring the divergence and correspondence between paths.
Mueller, Shane T; Perelman, Brandon S; Veinott, Elizabeth S
2016-03-01
Many domains of empirical research produce or analyze spatial paths as a measure of behavior. Previously, approaches for measuring the similarity or deviation between two paths have either required timing information or have used ad hoc or manual coding schemes. In this paper, we describe an optimization approach for robustly measuring the area-based deviation between two paths we call ALCAMP (Algorithm for finding the Least-Cost Areal Mapping between Paths). ALCAMP measures the deviation between two paths and produces a mapping between corresponding points on the two paths. The method is robust to a number of aspects in real path data, such as crossovers, self-intersections, differences in path segmentation, and partial or incomplete paths. Unlike similar algorithms that produce distance metrics between trajectories (i.e., paths that include timing information), this algorithm uses only the order of observed path segments to determine the mapping. We describe the algorithm and show its results on a number of sample problems and data sets, and demonstrate its effectiveness for assessing human memory for paths. We also describe available software code written in the R statistical computing language that implements the algorithm to enable data analysis.
Pirojsirikul, Teerapong
2017-01-01
An extended QM/MM NWChem/AMBER interface has been developed and implemented to offer additional features in computations within the QM/MM framework. This includes the interface for the QM/MM multiregion optimization, nudged elastic band (NEB), and free energy perturbation (FEP). With these functionalities, it is feasible to apply ab-initio or density functional (DFT) QM/MM methods to study various problems, for example, reaction mechanisms of enzymes, in which many degrees of freedom are invo...
Chew, Geoffrey F
2008-01-01
Arrowed-time divergence-free rules or cosmological quantum dynamics are formulated through stepped Feynman paths across macroscopic slices of Milne spacetime. Slice boundaries house totally-relativistic rays representing elementary entities--preons. Total relativity and the associated preon Fock space, despite distinction from special relativity (which lacks time arrow), are based on the Lorentz group. Each path is a set of cubic vertices connected by straight, directed and stepped arcs that carry inertial, electromagnetic and gravitational action. The action of an arc step comprises increments each bounded by Planck's constant. Action from extremely-distant sources is determined by universe mean energy density. Identifying the arc-step energy that determines inertial action with that determining gravitational action establishes both arc-step length and universe density. Special relativity is accurate for physics at laboratory spacetime scales far below that of Hubble and far above that of Planck.
Interleaved Convolutional Code and Its Viterbi Decoder Architecture
2003-01-01
We propose an area-efficient high-speed interleaved Viterbi decoder architecture, which is based on the state-parallel architecture with register exchange path memory structure, for interleaved convolutional code. The state-parallel architecture uses as many add-compare-select (ACS) units as the number of trellis states. By replacing each delay (or storage) element in state metrics memory (or path metrics memory) and path memory (or survival memory) with delays, interleaved Viterbi decoder ...
Neural network and genetic algorithm based global path planning in a static environment
DU Xin; CHEN Hua-hua; GU Wei-kang
2005-01-01
Mobile robot global path planning in a static environment is an important problem. The paper proposes a method of global path planning based on neural network and genetic algorithm. We constructed the neural network model of environmental information in the workspace for a robot and used this model to establish the relationship between a collision avoidance path and the output of the model. Then the two-dimensional coding for the path via-points was converted to one-dimensional one and the fitness of both the collision avoidance path and the shortest distance are integrated into a fitness function. The simulation results showed that the proposed method is correct and effective.
PATHS groundwater hydrologic model
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.
NOVEL BIPHASE CODE -INTEGRATED SIDELOBE SUPPRESSION CODE
Wang Feixue; Ou Gang; Zhuang Zhaowen
2004-01-01
A kind of novel binary phase code named sidelobe suppression code is proposed in this paper. It is defined to be the code whose corresponding optimal sidelobe suppression filter outputs the minimum sidelobes. It is shown that there do exist sidelobe suppression codes better than the conventional optimal codes-Barker codes. For example, the sidelobe suppression code of length 11 with filter of length 39 has better sidelobe level up to 17dB than that of Barker code with the same code length and filter length.
Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms
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.
From concatenated codes to graph codes
Justesen, Jørn; Høholdt, Tom
2004-01-01
We consider codes based on simple bipartite expander graphs. These codes may be seen as the first step leading from product type concatenated codes to more complex graph codes. We emphasize constructions of specific codes of realistic lengths, and study the details of decoding by message passing...
Orbital Energy-Based Reaction Analysis of SN2 Reactions
Takao Tsuneda
2016-07-01
Full Text Available An orbital energy-based reaction analysis theory is presented as an extension of the orbital-based conceptual density functional theory. In the orbital energy-based theory, the orbitals contributing to reactions are interpreted to be valence orbitals giving the largest orbital energy variation from reactants to products. Reactions are taken to be electron transfer-driven when they provide small variations for the gaps between the contributing occupied and unoccupied orbital energies on the intrinsic reaction coordinates in the initial processes. The orbital energy-based theory is then applied to the calculations of several S N2 reactions. Using a reaction path search method, the Cl− + CH3I → ClCH3 + I− reaction, for which another reaction path called “roundabout path” is proposed, is found to have a precursor process similar to the roundabout path just before this SN2 reaction process. The orbital energy-based theory indicates that this precursor process is obviously driven by structural change, while the successor SN2 reaction proceeds through electron transfer between the contributing orbitals. Comparing the calculated results of the SN2 reactions in gas phase and in aqueous solution shows that the contributing orbitals significantly depend on solvent effects and these orbitals can be correctly determined by this theory.
Path planning in dynamic environments
Berg, J.P. van den
2007-01-01
Path planning plays an important role in various fields of application, such as CAD design, computer games and virtual environments, molecular biology, and robotics. In its most general form, the path planning problem is formulated as finding a collision-free path for a moving entity between a start
Sensory feedback in a bump attractor model of path integration.
Poll, Daniel B; Nguyen, Khanh; Kilpatrick, Zachary P
2016-04-01
Mammalian spatial navigation systems utilize several different sensory information channels. This information is converted into a neural code that represents the animal's current position in space by engaging place cell, grid cell, and head direction cell networks. In particular, sensory landmark (allothetic) cues can be utilized in concert with an animal's knowledge of its own velocity (idiothetic) cues to generate a more accurate representation of position than path integration provides on its own (Battaglia et al. The Journal of Neuroscience 24(19):4541-4550 (2004)). We develop a computational model that merges path integration with feedback from external sensory cues that provide a reliable representation of spatial position along an annular track. Starting with a continuous bump attractor model, we explore the impact of synaptic spatial asymmetry and heterogeneity, which disrupt the position code of the path integration process. We use asymptotic analysis to reduce the bump attractor model to a single scalar equation whose potential represents the impact of asymmetry and heterogeneity. Such imperfections cause errors to build up when the network performs path integration, but these errors can be corrected by an external control signal representing the effects of sensory cues. We demonstrate that there is an optimal strength and decay rate of the control signal when cues appear either periodically or randomly. A similar analysis is performed when errors in path integration arise from dynamic noise fluctuations. Again, there is an optimal strength and decay of discrete control that minimizes the path integration error.
MM98.36 Strain Paths in Extrusion
Lindegren, Maria; Wiwe, Birgitte; Wanheim, Tarras
1998-01-01
The extrusion process has been investigated for different geometries, in order to study the strain path of different material elements during their movements through the plastic zone. This is done by using the FEM code DEFORM and physical simulation with wax togehter with the coefficient method...
Good Codes From Generalised Algebraic Geometry Codes
Jibril, Mubarak; Ahmed, Mohammed Zaki; Tjhai, Cen
2010-01-01
Algebraic geometry codes or Goppa codes are defined with places of degree one. In constructing generalised algebraic geometry codes places of higher degree are used. In this paper we present 41 new codes over GF(16) which improve on the best known codes of the same length and rate. The construction method uses places of small degree with a technique originally published over 10 years ago for the construction of generalised algebraic geometry codes.
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
Schürmann, Carsten; Sarnat, Jeffrey
2009-01-01
Programming languages theory is full of problems that reduce to proving the consistency of a logic, such as the normalization of typed lambda-calculi, the decidability of equality in type theory, equivalence testing of traces in security, etc. Although the principle of transfinite induction...... an induction principle that combines the comfort of structural induction with the expressive strength of transfinite induction. Using lexicographic path induction, we give a consistency proof of Martin-Löf’s intuitionistic theory of inductive definitions. The consistency of Heyting arithmetic follows directly...
Mehhtz, Peter
2005-01-01
JPF is an explicit state software model checker for Java bytecode. Today, JPF is a swiss army knife for all sort of runtime based verification purposes. This basically means JPF is a Java virtual machine that executes your program not just once (like a normal VM), but theoretically in all possible ways, checking for property violations like deadlocks or unhandled exceptions along all potential execution paths. If it finds an error, JPF reports the whole execution that leads to it. Unlike a normal debugger, JPF keeps track of every step how it got to the defect.
Jamie Waters
2014-09-01
Full Text Available This project uses Newton’s Second Law of Motion, Euler’s method, basic physics, and basic calculus to model the flight path of a rocket. From this, one can find the height and velocity at any point from launch to the maximum altitude, or apogee. This can then be compared to the actual values to see if the method of estimation is a plausible. The rocket used for this project is modeled after Bullistic-1 which was launched by the Society of Aeronautics and Rocketry at the University of South Florida.
David Middleton
2005-01-01
Full Text Available The hillside’s tidal waves of yellow-green Break downward into full-grown stalks of wheat In which a peasant, shouldering his hoe Passes along a snaking narrow path -- A teeming place through which his hard thighs press And where his head just barely stays above The swaying grain, drunken in abundance, Farm buildings almost floating on the swells Beyond which sea gulls gliding white in air Fly down on out of sight to salty fields, Taking the channel fish off Normandy, A surfeit fit for Eden i...
A Multicast Routing to Improve Multicast Capacity with Minimal Network Coding Cellsin WDM Networks
Liu, Huanlin; Zhou, Bangtao; Chen, Yong
2014-12-01
Multicast routing based on network coding can save large wavelength channels with high network coding operation costs for the all-optical WDM network. An optical multicast routing algorithm based on minimum network coding cells to reach the multicast max-flow is proposed in the paper. The algorithm selects path in the K shortest paths from source to each destination which meets the two criteria. One is to select paths making the least probability of dropping multicast max-flow. The other is to make the path lowest potential path coding cells in the K shortest paths. We investigate that the previously proposed multicast algorithms based on network coding choose the shortest paths or link-disjoint highest shared links to construct network coding sub-graph which may result in the large coding operation cost and decrease the possibility of getting the maximal multicast flow. The simulation results show that the proposed algorithm can effectively reduce the network coding cells and improve the possibility of achieving the multicast max-flow by using our designed two path selection criteria. In addition, the proposed multicast algorithm deteriorates a very limited multicast link costs which is very close to the lowest link costs. So, the proposed algorithm can get the cost-effective multicast routing for the optical networks.
Why Does Mptcp Have To Make Things So Complicated : Cross Path Nids Evasion And Countermeasures
2016-09-01
box performing functions apart from normal, standard functions of an IP router on the data path between a source host and destination host” [10]. Cross ...allows penetration testing and red teaming tools to use MPTCP cross -path fragmentation to evade NIDS without having to modify the tool’s source code. We...NAVAL POSTGRADUATE SCHOOL MONTEREY, CALIFORNIA THESIS “WHY DOES MPTCP HAVE TOMAKE THINGS SO COMPLICATED?”: CROSS -PATH NIDS EVASION AND
New Path for Building Compliance in ASHRAE Model Energy Efficiency Standard
Rosenberg, Michael I.
2016-02-09
This article describes a new path for performance based compliance with ASHRAE Standard 90.1. Using Appendix G, the Performance Rating Method, this path allows the same simulated baseline model to be used for both code compliance and beyond code programs. The baseline is fixed at approximately 90.1-2004 and independent of the designer's chosen design solutions to the greatest extent possible
A note on the pratical performance of the auction algorithm for the shortest path
Larsen, Jesper
1998-01-01
The performance of the auction algorithm for the shortest path problem has previously been investigated in four papers. Here the results of a series of new experiments with the code from the two most recent papers are reported. Experiments clearly show that the auction algorithm is inferior...... to the state-of-the-art shortest path algorithms....
MapMaker and PathTracer for tracking carbon in genome-scale metabolic models.
Tervo, Christopher J; Reed, Jennifer L
2016-05-01
Constraint-based reconstruction and analysis (COBRA) modeling results can be difficult to interpret given the large numbers of reactions in genome-scale models. While paths in metabolic networks can be found, existing methods are not easily combined with constraint-based approaches. To address this limitation, two tools (MapMaker and PathTracer) were developed to find paths (including cycles) between metabolites, where each step transfers carbon from reactant to product. MapMaker predicts carbon transfer maps (CTMs) between metabolites using only information on molecular formulae and reaction stoichiometry, effectively determining which reactants and products share carbon atoms. MapMaker correctly assigned CTMs for over 97% of the 2,251 reactions in an Escherichia coli metabolic model (iJO1366). Using CTMs as inputs, PathTracer finds paths between two metabolites. PathTracer was applied to iJO1366 to investigate the importance of using CTMs and COBRA constraints when enumerating paths, to find active and high flux paths in flux balance analysis (FBA) solutions, to identify paths for putrescine utilization, and to elucidate a potential CO2 fixation pathway in E. coli. These results illustrate how MapMaker and PathTracer can be used in combination with constraint-based models to identify feasible, active, and high flux paths between metabolites.
Space Time Codes from Permutation Codes
Henkel, Oliver
2006-01-01
A new class of space time codes with high performance is presented. The code design utilizes tailor-made permutation codes, which are known to have large minimal distances as spherical codes. A geometric connection between spherical and space time codes has been used to translate them into the final space time codes. Simulations demonstrate that the performance increases with the block lengths, a result that has been conjectured already in previous work. Further, the connection to permutation codes allows for moderate complex en-/decoding algorithms.
Constructing circuit codes by permuting initial sequences
Wynn, Ed
2012-01-01
Two new constructions are presented for coils and snakes in the hypercube. Improvements are made on the best known results for snake-in-the-box coils of dimensions 9, 10 and 11, and for some other circuit codes of dimensions between 8 and 13. In the first construction, circuit codes are generated from permuted copies of an initial transition sequence; the multiple copies constrain the search, so that long codes can be found relatively efficiently. In the second construction, two lower-dimensional paths are joined together with only one or two changes in the highest dimension; this requires a search for a permutation of the second sequence to fit around the first. It is possible to investigate sequences of vertices of the hypercube, including circuit codes, by connecting the corresponding vertices in an extended graph related to the hypercube. As an example of this, invertible circuit codes are briefly discussed.
Fundamentals of convolutional coding
Johannesson, Rolf
2015-01-01
Fundamentals of Convolutional Coding, Second Edition, regarded as a bible of convolutional coding brings you a clear and comprehensive discussion of the basic principles of this field * Two new chapters on low-density parity-check (LDPC) convolutional codes and iterative coding * Viterbi, BCJR, BEAST, list, and sequential decoding of convolutional codes * Distance properties of convolutional codes * Includes a downloadable solutions manual
Path Integrals in Quantum Physics
Rosenfelder, R
2012-01-01
These lectures aim at giving graduate students an introduction to and a working knowledge of path integral methods in a wide variety of fields in physics. Consequently, the lecture notes are organized in three main parts dealing with non-relativistic quantum mechanics, many-body physics and field theory. In the first part the basic concepts of path integrals are developed in the usual heuristic, non-mathematical way followed by standard examples and special applications including numerical evaluation of (euclidean) path integrals by Monte-Carlo methods with a program for the anharmonic oscillator. The second part deals with the application of path integrals in statistical mechanics and many-body problems treating the polaron problem, dissipative quantum systems, path integrals over ordinary and Grassmannian coherent states and perturbation theory for both bosons and fermions. Again a simple Fortran program is included for illustrating the use of strong-coupling methods. Finally, in the third part path integra...
Shortest Paths and Vehicle Routing
Petersen, Bjørn
This thesis presents how to parallelize a shortest path labeling algorithm. It is shown how to handle Chvátal-Gomory rank-1 cuts in a column generation context. A Branch-and-Cut algorithm is given for the Elementary Shortest Paths Problem with Capacity Constraint. A reformulation of the Vehicle R...... Routing Problem based on partial paths is presented. Finally, a practical application of finding shortest paths in the telecommunication industry is shown.......This thesis presents how to parallelize a shortest path labeling algorithm. It is shown how to handle Chvátal-Gomory rank-1 cuts in a column generation context. A Branch-and-Cut algorithm is given for the Elementary Shortest Paths Problem with Capacity Constraint. A reformulation of the Vehicle...
Path integrals for awkward actions
Amdahl, David
2016-01-01
Time derivatives of scalar fields occur quadratically in textbook actions. A simple Legendre transformation turns the lagrangian into a hamiltonian that is quadratic in the momenta. The path integral over the momenta is gaussian. Mean values of operators are euclidian path integrals of their classical counterparts with positive weight functions. Monte Carlo simulations can estimate such mean values. This familiar framework falls apart when the time derivatives do not occur quadratically. The Legendre transformation becomes difficult or so intractable that one can't find the hamiltonian. Even if one finds the hamiltonian, it usually is so complicated that one can't path-integrate over the momenta and get a euclidian path integral with a positive weight function. Monte Carlo simulations don't work when the weight function assumes negative or complex values. This paper solves both problems. It shows how to make path integrals without knowing the hamiltonian. It also shows how to estimate complex path integrals b...
Krenn, Mario; Lahiri, Mayukh; Zeilinger, Anton
2016-01-01
Quantum entanglement is one of the most prominent features of quantum mechanics and forms the basis of quantum information technologies. Here we present a novel method for the creation of quantum entanglement in multipartite and high-dimensional photonic systems, exploiting an idea introduced by the group of Leonard Mandel 25 years ago. The two ingredients are 1) superposition of photon pairs with different origins and 2) aligning photon paths such that they emerge from the same output mode. We explain examples for the creation of various classes of multiphoton entanglement encoded in polarization as well as in high-dimensional Hilbert spaces -- starting only from separable (non-entangled) photon pairs. For two photons, we show how arbitrary high-dimensional entanglement can be created. Interestingly, a common source for two-photon polarization entanglement is found as a special case. We discovered the technique by analyzing the output of a computer algorithm designing quantum experiments, and generalized it ...
Li Jian
2016-01-01
Full Text Available The world has entered the information age, all kinds of information technologies such as cloud technology, big data technology are in rapid development, and the “Internet plus” appeared. The main purpose of “Internet plus” is to provide an opportunity for the further development of the enterprise, the enterprise technology, business and other aspects of factors combine. For enterprises, grasp the “Internet plus” the impact of the market economy will undoubtedly pave the way for the future development of enterprises. This paper will be on the innovation path of the enterprise management “Internet plus” era tied you study, hope to be able to put forward some opinions and suggestions.
Propagators and path integrals
Holten, J.W. van
1995-08-22
Path-integral expressions for one-particle propagators in scalar and fermionic field theories are derived, for arbitrary mass. This establishes a direct connection between field theory and specific classical point-particle models. The role of world-line reparametrization invariance of the classical action and the implementation of the corresponding BRST-symmetry in the quantum theory are discussed. The presence of classical world-line supersymmetry is shown to lead to an unwanted doubling of states for massive spin-1/2 particles. The origin of this phenomenon is traced to a `hidden` topological fermionic excitation. A different formulation of the pseudo-classical mechanics using a bosonic representation of {gamma}{sub 5} is shown to remove these extra states at the expense of losing manifest supersymmetry. (orig.).
Mignemi, S., E-mail: smignemi@unica.it [Dipartimento di Matematica e Informatica, Università di Cagliari, Viale Merello 92, 09123 Cagliari (Italy); INFN, Sezione di Cagliari, Cittadella Universitaria, 09042 Monserrato (Italy); Štrajn, R. [Dipartimento di Matematica e Informatica, Università di Cagliari, Viale Merello 92, 09123 Cagliari (Italy); INFN, Sezione di Cagliari, Cittadella Universitaria, 09042 Monserrato (Italy)
2016-04-29
The definition of path integrals in one- and two-dimensional Snyder space is discussed in detail both in the traditional setting and in the first-order formalism of Faddeev and Jackiw. - Highlights: • The definition of the path integral in Snyder space is discussed using phase space methods. • The same result is obtained in the first-order formalism of Faddeev and Jackiw. • The path integral formulation of the two-dimensional Snyder harmonic oscillator is outlined.
Path indexing for term retrieval
1992-01-01
Different methods for term retrieval in deduction systems have been introduced in literature. This report eviews the three indexing techniques discrimination indexing, path indexing, and abstraction tree indexing. A formal approach to path indexing is presented and algorithms as well as data structures of an existing implementation are discussed. Eventually, experiments will show that our implementation outperforms the implementation of path indexing in the OTTER theorem prover.
Timm, Matthew J; Matta, Chérif F
2014-12-01
Argon tetroxide (ArO4) is the last member of the N=50 e(-) isoelectronic and isosteric series of ions: SiO4(4-), PO4(3-), SO4(2-), and ClO4(-). A high level computational study demonstrated that while ArO4 is kinetically stable it has a considerable positive enthalpy of formation (of ~298kcal/mol) (Lindh et al., 1999. J. Phys. Chem. A 103, pp. 8295-8302) confirming earlier predictions by Pyykkö (1990. Phys. Scr. 33, pp. 52-53). ArO4 can be expected to be difficult to synthesize by traditional chemistry due to its metastability and has not yet been synthesized at the time of writing. A computational investigation of the changes in the chemical bonding of chlorate (ClO4(-)) when the central chlorine atom undergoes a nuclear transmutation from the unstable artificial chlorine isotope (38)Cl to the stable rare argon isotope (38)Ar through β-decay, hence potentially leading to the formation of ArO4, is reported. A mathematical model is presented that allows for the prediction of yields following the recoil of a nucleus upon ejecting a β-electron. It is demonstrated that below a critical angle between the ejected β-electron and that of the accompanying antineutrino their respective linear momentums can cancel to such an extent as imparting a recoil to the daughter atom insufficient for breaking the Ar-O bond. As a result, a primary retention yield of ~1% of ArO4 is predicted following the nuclear disintegration. The study is conducted at the quadratic configuration interaction with single and double excitations [QCISD/6-311+G(3df)] level of theory followed by an analysis of the electron density by the quantum theory of atoms in molecules (QTAIM). Crossed potential energy surfaces (PES) were used to construct a PES from the metastable ArO4 ground singlet state to the Ar-O bond dissociation product ArO3+O((3)P) from which the predicted barrier to dissociation is ca. 22kcal/mol and the exothermic reaction energy is ca. 28kcal/mol [(U)MP2/6-311+G(d)]. Copyright © 2014
An introduction to critical paths.
Coffey, Richard J; Richards, Janet S; Remmert, Carl S; LeRoy, Sarah S; Schoville, Rhonda R; Baldwin, Phyllis J
2005-01-01
A critical path defines the optimal sequencing and timing of interventions by physicians, nurses, and other staff for a particular diagnosis or procedure. Critical paths are developed through collaborative efforts of physicians, nurses, pharmacists, and others to improve the quality and value of patient care. They are designed to minimize delays and resource utilization and to maximize quality of care. Critical paths have been shown to reduce variation in the care provided, facilitate expected outcomes, reduce delays, reduce length of stay, and improve cost-effectiveness. The approach and goals of critical paths are consistent with those of total quality management (TQM) and can be an important part of an organization's TQM process.
Strong Trinucleotide Circular Codes
Christian J. Michel
2011-01-01
Full Text Available Recently, we identified a hierarchy relation between trinucleotide comma-free codes and trinucleotide circular codes (see our previous works. Here, we extend our hierarchy with two new classes of codes, called DLD and LDL codes, which are stronger than the comma-free codes. We also prove that no circular code with 20 trinucleotides is a DLD code and that a circular code with 20 trinucleotides is comma-free if and only if it is a LDL code. Finally, we point out the possible role of the symmetric group ∑4 in the mathematical study of trinucleotide circular codes.
Reusable State Machine Code Generator
Hoffstadt, A. A.; Reyes, C.; Sommer, H.; Andolfato, L.
2010-12-01
The State Machine model is frequently used to represent the behaviour of a system, allowing one to express and execute this behaviour in a deterministic way. A graphical representation such as a UML State Chart diagram tames the complexity of the system, thus facilitating changes to the model and communication between developers and domain experts. We present a reusable state machine code generator, developed by the Universidad Técnica Federico Santa María and the European Southern Observatory. The generator itself is based on the open source project architecture, and uses UML State Chart models as input. This allows for a modular design and a clean separation between generator and generated code. The generated state machine code has well-defined interfaces that are independent of the implementation artefacts such as the middle-ware. This allows using the generator in the substantially different observatory software of the Atacama Large Millimeter Array and the ESO Very Large Telescope. A project-specific mapping layer for event and transition notification connects the state machine code to its environment, which can be the Common Software of these projects, or any other project. This approach even allows to automatically create tests for a generated state machine, using techniques from software testing, such as path-coverage.
Joint source channel coding using arithmetic codes
Bi, Dongsheng
2009-01-01
Based on the encoding process, arithmetic codes can be viewed as tree codes and current proposals for decoding arithmetic codes with forbidden symbols belong to sequential decoding algorithms and their variants. In this monograph, we propose a new way of looking at arithmetic codes with forbidden symbols. If a limit is imposed on the maximum value of a key parameter in the encoder, this modified arithmetic encoder can also be modeled as a finite state machine and the code generated can be treated as a variable-length trellis code. The number of states used can be reduced and techniques used fo
Master equations and the theory of stochastic path integrals
Weber, Markus F
2016-01-01
This review provides a pedagogic and self-contained introduction to master equations and to their representation by path integrals. We discuss analytical and numerical methods for the solution of master equations, keeping our focus on methods that are applicable even when stochastic fluctuations are strong. The reviewed methods include the generating function technique and the Poisson representation, as well as novel ways of mapping the forward and backward master equations onto linear partial differential equations (PDEs). Spectral methods, WKB approximations, and a variational approach have been proposed for the analysis of the PDE obeyed by the generating function. After outlining these methods, we solve the derived PDEs in terms of two path integrals. The path integrals provide distinct exact representations of the conditional probability distribution solving the master equations. We exemplify both path integrals in analysing elementary chemical reactions. Furthermore, we review a method for the approxima...
Model Description of TASS/SMR Code
Hwang, Y. D.; Yang, S. H.; Kim, S. H.; Lee, S. W.; Kim, H. K.; Yoon, H. Y.; Lee, G. H.; Bae, K. H.; Chung, Y. J
2005-12-15
TASS/SMR(Transient And Setpoint Simulation/System-integrated Modular Reactor) code has been developed for the safety analysis of the SMART-P reactor. TASS/SMR code can be applied for the analysis of design base accidents including small break loss of coolant accident of the SMART research reactor. TASS/SMR code models the primary and secondary system using a node and flow path. A node represents the control volume which defines the fluid mass and energy. Flow path connects the nodes to define the momentum of the fluid. The mass and energy conservation equations are applied to the node and the momentum conservation equation applied to the flow path. In TASS/SMR, the governing equations are applied for both the primary and the secondary coolant system and are solved simultaneously. The governing equations of TASS/SMR are based on the drift-flux model so that the accidents or transients accompanying with two-phase flow can be analyzed. Also, the SMART-P reactor specific thermal-hydraulic models are incorporated, such as non-condensable gas model, helical steam generator heat transfer model, and passive residual heat removal system (PRHRS) heat transfer model. This technical report describes the governing equations, solution method, thermal hydraulics, reactor core, control system models used in TASS/SMR code. Also, the description for the steady state simulation, the minimum CHFR and hottest fuel temperature calculation methods are described in this report.
Chromatic roots and hamiltonian paths
Thomassen, Carsten
2000-01-01
We present a new connection between colorings and hamiltonian paths: If the chromatic polynomial of a graph has a noninteger root less than or equal to t(n) = 2/3 + 1/3 (3)root (26 + 6 root (33)) + 1/3 (3)root (26 - 6 root (33)) = 1.29559.... then the graph has no hamiltonian path. This result...
Two Generations of Path Dependence
Madsen, Mogens Ove
Even if there is no fully articulated and generally accepted theory of Path Dependence it has eagerly been taken up across a wide range of social sciences - primarily coming from economics. Path Dependence is most of all a metaphor that offers reason to believe, that some political, social...
Hiromi Yamamoto
2005-12-01
Full Text Available The uses of fossil fuels cause not only the resources exhaustion but also the environmental problems such as global warming. The purposes of this study are to evaluate paths toward sustainable energy systems and roles of each renewable. In order to realize the purposes, the authors developed the global land use and energy model that figured the global energy supply systems in the future considering the cost minimization. Using the model, the authors conducted a simulation in C30R scenario, which is a kind of strict CO2 emission limit scenarios and reduced CO2 emissions by 30% compared with Kyoto protocol forever scenario, and obtained the following results. In C30R scenario bioenergy will supply 33% of all the primary energy consumption. However, wind and photovoltaic will supply 1.8% and 1.4% of all the primary energy consumption, respectively, because of the limits of power grid stability. The results imply that the strict limits of CO2 emissions are not sufficient to achieve the complete renewable energy systems. In order to use wind and photovoltaic as major energy resources, we need not only to reduce the plant costs but also to develop unconventional renewable technologies.
Hard paths, soft paths or no paths? Cross-cultural perceptions of water solutions
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.
New Mexico Univ., Albuquerque. American Indian Law Center.
The Model Children's Code was developed to provide a legally correct model code that American Indian tribes can use to enact children's codes that fulfill their legal, cultural and economic needs. Code sections cover the court system, jurisdiction, juvenile offender procedures, minor-in-need-of-care, and termination. Almost every Code section is…
Dynamically Translating Binary Code for Multi-Threaded Programs Using Shared Code Cache
Chia-Lun Liu; Jiunn-Yeu Chen; Wuu Yang; Wei-Chung Hsu
2014-01-01
mc2llvm is a process-level ARM-to-x86 binary translator developed in our lab in the past several years. Currently, it is able to emulate single-threaded programs. We extend mc2llvm to emulate multi-threaded programs. Our main task is to reconstruct its architecture for multi-threaded programs. Register mapping, code cache management, and address mapping in mc2llvm have all been modified. In addition, to further speed up the emulation, we collect hot paths, aggressively optimize and generate code for them at run time. Additional threads are used to alleviate the overhead. Thus, when the same hot path is walked through again, the corresponding optimized native code will be executed instead. In our experiments, our system is 8.8X faster than QEMU (quick emulator) on average when emulating the specified benchmarks with 8 guest threads.
2010-01-01
... 14 Aeronautics and Space 1 2010-01-01 2010-01-01 false Takeoff path. 23.57 Section 23.57... path. For each commuter category airplane, the takeoff path is as follows: (a) The takeoff path extends... completed; and (1) The takeoff path must be based on the procedures prescribed in § 23.45; (2) The...
XIANG; Kainan
2001-01-01
［1］ Cruzeiro, A. B., Malliavin, P., Renormalized differential geometry on path spaces: Structural equation, curvature, J. Funct. Anal., 1996, 139: 119-181.［2］ Stroock, D. W., Some thoughts about Riemannian structures on path spaces, preprint, 1996.［3］ Driver, B., A Cameron-Martin type quasi-invariance theorem for Brownian motion on a compact manifold, J. Funct. Anal., 1992, 109: 272-376.［4］ Enchev, O., Stroock, D. W., Towards a Riemannian geometry on the path space over a Riemannian manifold, J. Funct. Anal., 1995, 134: 392-416.［5］ Hsu, E., Quasi-invariance of the Wiener measure on the path space over a compact Riemannian manifold, J. Funct. Anal., 1995, 134: 417-450.［6］ Lyons, T. J., Qian, Z. M., A class of vector fields on path space, J.Funct. Anal., 1997, 145: 205-223.［7］ Li, X. D., Existence and uniqueness of geodesics on path spaces, J. Funct. Anal., to be published.［8］ Driver, B., Towards calculus and geometry on path spaces, in Proc. Symp. Pure and Appl. Math. 57 (ed. Cranston, M., Pinsky, M.), Cornell: AMS, 1993, 1995.
Sørensen, Jesper Hemming; Koike-Akino, Toshiaki; Orlik, Philip
2012-01-01
This paper proposes a concept called rateless feedback coding. We redesign the existing LT and Raptor codes, by introducing new degree distributions for the case when a few feedback opportunities are available. We show that incorporating feedback to LT codes can significantly decrease both...... the coding overhead and the encoding/decoding complexity. Moreover, we show that, at the price of a slight increase in the coding overhead, linear complexity is achieved with Raptor feedback coding....
Drilling Path Optimization Based on Particle Swarm Optimization Algorithm
ZHU Guangyu; ZHANG Weibo; DU Yuexiang
2006-01-01
This paper presents a new approach based on the particle swarm optimization (PSO) algorithm for solving the drilling path optimization problem belonging to discrete space. Because the standard PSO algorithm is not guaranteed to be global convergence or local convergence, based on the mathematical algorithm model, the algorithm is improved by adopting the method of generate the stop evolution particle over again to get the ability of convergence to the global optimization solution. And the operators are improved by establishing the duality transposition method and the handle manner for the elements of the operator, the improved operator can satisfy the need of integer coding in drilling path optimization. The experiment with small node numbers indicates that the improved algorithm has the characteristics of easy realize, fast convergence speed, and better global convergence characteristics, hence the new PSO can play a role in solving the problem of drilling path optimization in drilling holes.
Path integrals and quantum processes
Swanson, Marc S
1992-01-01
In a clearly written and systematic presentation, Path Integrals and Quantum Processes covers all concepts necessary to understand the path integral approach to calculating transition elements, partition functions, and source functionals. The book, which assumes only a familiarity with quantum mechanics, is ideal for use as a supplemental textbook in quantum mechanics and quantum field theory courses. Graduate and post-graduate students who are unfamiliar with the path integral will also benefit from this contemporary text. Exercise sets are interspersed throughout the text to facilitate self-
Path Integration in Conical Space
Inomata, Akira; Junker, Georg
2011-01-01
Quantum mechanics in conical space is studied by the path integral method. It is shown that the curvature effect gives rise to an effective potential in the radial path integral. It is further shown that the radial path integral in conical space can be reduced to a form identical with that in flat space when the discrete angular momentum of each partial wave is replaced by a specific non-integral angular momentum. The effective potential is found proportional to the squared mean curvature of ...
Abraham, Nikhil
2015-01-01
Hands-on exercises help you learn to code like a pro No coding experience is required for Coding For Dummies,your one-stop guide to building a foundation of knowledge inwriting computer code for web, application, and softwaredevelopment. It doesn't matter if you've dabbled in coding or neverwritten a line of code, this book guides you through the basics.Using foundational web development languages like HTML, CSS, andJavaScript, it explains in plain English how coding works and whyit's needed. Online exercises developed by Codecademy, a leading online codetraining site, help hone coding skill
Gao, Wen
2015-01-01
This comprehensive and accessible text/reference presents an overview of the state of the art in video coding technology. Specifically, the book introduces the tools of the AVS2 standard, describing how AVS2 can help to achieve a significant improvement in coding efficiency for future video networks and applications by incorporating smarter coding tools such as scene video coding. Topics and features: introduces the basic concepts in video coding, and presents a short history of video coding technology and standards; reviews the coding framework, main coding tools, and syntax structure of AV
A Network Coding Approach to Loss Tomography
Sattari, Pegah; Markopoulou, Athina; Fragouli, Christina
2013-01-01
network coding capabilities. We design a framework for estimating link loss rates, which leverages network coding capabilities and we show that it improves several aspects of tomography, including the identifiability of links, the tradeoff between estimation accuracy and bandwidth efficiency......, and the complexity of probe path selection. We discuss the cases of inferring the loss rates of links in a tree topology or in a general topology. In the latter case, the benefits of our approach are even more pronounced compared to standard techniques but we also face novel challenges, such as dealing with cycles...
Reaction paths of phosphine dissociation on silicon (001)
Warschkow, O.; Curson, N. J.; Schofield, S. R.; Marks, N. A.; Wilson, H. F.; Radny, M. W.; Smith, P. V.; Reusch, T. C. G.; McKenzie, D. R.; Simmons, M. Y.
2016-01-01
Using density functional theory and guided by extensive scanning tunneling microscopy (STM) image data, we formulate a detailed mechanism for the dissociation of phosphine (PH3) molecules on the Si(001) surface at room temperature. We distinguish between a main sequence of dissociation that involves PH2+H, PH+2H, and P+3H as observable intermediates, and a secondary sequence that gives rise to PH+H, P+2H, and isolated phosphorus adatoms. The latter sequence arises because PH2 fragments are surprisingly mobile on Si(001) and can diffuse away from the third hydrogen atom that makes up the PH3 stoichiometry. Our calculated activation energies describe the competition between diffusion and dissociation pathways and hence provide a comprehensive model for the numerous adsorbate species observed in STM experiments.
Reaction paths of phosphine dissociation on silicon (001)
Warschkow, O.; McKenzie, D. R. [Centre for Quantum Computation and Communication Technology, School of Physics, The University of Sydney, Sydney, NSW 2006 (Australia); Curson, N. J. [Centre for Quantum Computation and Communication Technology, School of Physics, The University of New South Wales, Sydney, NSW 2052 (Australia); London Centre for Nanotechnology and Department of Electronic and Electrical Engineering, University College London, 17-19 Gordon Street, London WC1H 0AH (United Kingdom); Schofield, S. R. [Centre for Quantum Computation and Communication Technology, School of Physics, The University of New South Wales, Sydney, NSW 2052 (Australia); London Centre for Nanotechnology and Department of Physics and Astronomy, University College, 17-19 Gordon Street, London WC1H 0AH (United Kingdom); Marks, N. A. [Centre for Quantum Computation and Communication Technology, School of Physics, The University of Sydney, Sydney, NSW 2006 (Australia); Discipline of Physics & Astronomy, Curtin University, GPO Box U1987, Perth, WA (Australia); Wilson, H. F. [Centre for Quantum Computation and Communication Technology, School of Physics, The University of Sydney, Sydney, NSW 2006 (Australia); CSIRO Virtual Nanoscience Laboratory, Parkville, VIC 3052 (Australia); School of Applied Sciences, RMIT University, Melbourne, VIC 3000 (Australia); Radny, M. W.; Smith, P. V. [School of Mathematical and Physical Sciences, The University of Newcastle, Callaghan, NSW 2308 (Australia); Reusch, T. C. G.; Simmons, M. Y. [Centre for Quantum Computation and Communication Technology, School of Physics, The University of New South Wales, Sydney, NSW 2052 (Australia)
2016-01-07
Using density functional theory and guided by extensive scanning tunneling microscopy (STM) image data, we formulate a detailed mechanism for the dissociation of phosphine (PH{sub 3}) molecules on the Si(001) surface at room temperature. We distinguish between a main sequence of dissociation that involves PH{sub 2}+H, PH+2H, and P+3H as observable intermediates, and a secondary sequence that gives rise to PH+H, P+2H, and isolated phosphorus adatoms. The latter sequence arises because PH{sub 2} fragments are surprisingly mobile on Si(001) and can diffuse away from the third hydrogen atom that makes up the PH{sub 3} stoichiometry. Our calculated activation energies describe the competition between diffusion and dissociation pathways and hence provide a comprehensive model for the numerous adsorbate species observed in STM experiments.
Scattering theory with path integrals
Rosenfelder, R. [Particle Theory Group, Paul Scherrer Institute, CH-5232 Villigen PSI (Switzerland)
2014-03-15
Starting from well-known expressions for the T-matrix and its derivative in standard nonrelativistic potential scattering, I rederive recent path-integral formulations due to Efimov and Barbashov et al. Some new relations follow immediately.
Scattering Theory with Path Integrals
Rosenfelder, R
2013-01-01
Starting from well-known expressions for the $T$-matrix and its derivative in standard nonrelativistic potential scattering I rederive recent path-integral formulations due to Efimov and Barbashov et al. Some new relations follow immediately.
The Internet's unexploited path diversity
Arjona-Villicaña, Pedro David; Stepanenko, Alexander S
2009-01-01
The connectivity of the Internet at the Autonomous System level is influenced by the network operator policies implemented. These in turn impose a direction to the announcement of address advertisements and, consequently, to the paths that can be used to reach back such destinations. We propose to use directed graphs to properly represent how destinations propagate through the Internet and the number of arc-disjoint paths to quantify this network's path diversity. Moreover, in order to understand the effects that policies have on the connectivity of the Internet, numerical analyses of the resulting directed graphs were conducted. Results demonstrate that, even after policies have been applied, there is still path diversity which the Border Gateway Protocol cannot currently exploit.
An Introduction to Path Analysis
Wolfe, Lee M.
1977-01-01
The analytical procedure of path analysis is described in terms of its use in nonexperimental settings in the social sciences. The description assumes a moderate statistical background on the part of the reader. (JKS)
Equivariant Localization of Path Integrals
Szabo, Richard J.
1996-01-01
We review equivariant localization techniques for the evaluation of Feynman path integrals. We develop systematic geometric methods for studying the semi-classical properties of phase space path integrals for dynamical systems, emphasizing the relations with integrable and topological quantum field theories. Beginning with a detailed review of the relevant mathematical background -- equivariant cohomology and the Duistermaat-Heckman theorem, we demonstrate how the localization ideas are relat...
Path Integrals in Quantum Physics
2012-01-01
These lectures aim at giving graduate students an introduction to and a working knowledge of path integral methods in a wide variety of fields in physics. Consequently, the lecture notes are organized in three main parts dealing with non-relativistic quantum mechanics, many-body physics and field theory. In the first part the basic concepts of path integrals are developed in the usual heuristic, non-mathematical way followed by standard examples and special applications including numerical ev...
Formal language constrained path problems
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.
Online multipath convolutional coding for real-time transmission
Thai, Tuan Tran; Lacan, Jerome
2012-01-01
Most of multipath multimedia streaming proposals use Forward Error Correction (FEC) approach to protect from packet losses. However, FEC does not sustain well burst of losses even when packets from a given FEC block are spread over multiple paths. In this article, we propose an online multipath convolutional coding for real-time multipath streaming based on an on-the-fly coding scheme called Tetrys. We evaluate the benefits brought out by this coding scheme inside an existing FEC multipath load splitting proposal known as Encoded Multipath Streaming (EMS). We demonstrate that Tetrys consistently outperforms FEC in both uniform and burst losses with EMS scheme. We also propose a modification of the standard EMS algorithm that greatly improves the performance in terms of packet recovery. Finally, we analyze different spreading policies of the Tetrys redundancy traffic between available paths and observe that the longer propagation delay path should be preferably used to carry repair packets.
Asteroidal Quadruples in non Rooted Path Graphs
Gutierrez Marisa
2015-11-01
Full Text Available A directed path graph is the intersection graph of a family of directed subpaths of a directed tree. A rooted path graph is the intersection graph of a family of directed subpaths of a rooted tree. Rooted path graphs are directed path graphs. Several characterizations are known for directed path graphs: one by forbidden induced subgraphs and one by forbidden asteroids. It is an open problem to find such characterizations for rooted path graphs. For this purpose, we are studying in this paper directed path graphs that are non rooted path graphs. We prove that such graphs always contain an asteroidal quadruple.
A Deterministic Transport Code for Space Environment Electrons
Nealy, John E.; Chang, C. K.; Norman, Ryan B.; Blattnig, Steve R.; Badavi, Francis F.; Adamczyk, Anne M.
2010-01-01
A deterministic computational procedure has been developed to describe transport of space environment electrons in various shield media. This code is an upgrade and extension of an earlier electron code. Whereas the former code was formulated on the basis of parametric functions derived from limited laboratory data, the present code utilizes well established theoretical representations to describe the relevant interactions and transport processes. The shield material specification has been made more general, as have the pertinent cross sections. A combined mean free path and average trajectory approach has been used in the transport formalism. Comparisons with Monte Carlo calculations are presented.
Locally Orderless Registration Code
2012-01-01
This is code for the TPAMI paper "Locally Orderless Registration". The code requires intel threadding building blocks installed and is provided for 64 bit on mac, linux and windows.......This is code for the TPAMI paper "Locally Orderless Registration". The code requires intel threadding building blocks installed and is provided for 64 bit on mac, linux and windows....
Locally orderless registration code
2012-01-01
This is code for the TPAMI paper "Locally Orderless Registration". The code requires intel threadding building blocks installed and is provided for 64 bit on mac, linux and windows.......This is code for the TPAMI paper "Locally Orderless Registration". The code requires intel threadding building blocks installed and is provided for 64 bit on mac, linux and windows....
The Marriage of Residential Energy Codes and Rating Systems: Conflict Resolution or Just Conflict?
Taylor, Zachary T.; Mendon, Vrushali V.
2014-08-21
After three decades of coexistence at a distance, model residential energy codes and residential energy rating systems have come together in the 2015 International Energy Conservation Code. At the October, 2013, International Code Council’s Public Comment Hearing, a new compliance path based on an Energy Rating Index was added to the IECC. Although not specifically named in the code, RESNET’s HERS rating system is the likely candidate Index for most jurisdictions. While HERS has been a mainstay in various beyond-code programs for many years, its direct incorporation into the most popular model energy code raises questions about the equivalence of a HERS-based compliance path and the traditional IECC performance compliance path, especially because the two approaches use different efficiency metrics, are governed by different simulation rules, and have different scopes with regard to energy impacting house features. A detailed simulation analysis of more than 15,000 house configurations reveals a very large range of HERS Index values that achieve equivalence with the IECC’s performance path. This paper summarizes the results of that analysis and evaluates those results against the specific Energy Rating Index values required by the 2015 IECC. Based on the home characteristics most likely to result in disparities between HERS-based compliance and performance path compliance, potential impacts on the compliance process, state and local adoption of the new code, energy efficiency in the next generation of homes subject to this new code, and future evolution of model code formats are discussed.
Diagnostic Path-Oriented Test Data Generation by Hyper Cuboids
Shahram Moadab
2014-12-01
Full Text Available One of the ways of test data generation is using the path-oriented (path-wise test data generator. This generator takes the program code and test adequacy criteria as input and generates the test data in order to satisfy the adequacy criteria. One of the problems of this generator in test data generation is the lack of attention to generating the diagnostic test data. In this paper a new approach has been proposed for path-oriented test data generation and by utilizing it, test data is generated automatically realizing the goal of discovering more important errors in the least amount of time. Since that some of the instructions of any programming language are more error-prone, so the paths that contain these instructions are selected for perform test data generation process. Then, the input domains of these paths variables are divided by a divide-and-conquer algorithm to the subdomains. A set of different subdomains is called hypercuboids, and test data will be generated by these hypercuboids. We apply our method in some programs, and compare it with some previous methods. Experimental results show proposed approach outperforms same previous approaches.
Anomalous paths in quantum mechanical path-integrals
Grimsmo, Arne L., E-mail: arne.grimsmo@ntnu.no [Department of Physics, The Norwegian University of Science and Technology, N-7491 Trondheim (Norway); Department of Physics, The University of Auckland, Private Bag 92019, Auckland (New Zealand); Klauder, John R., E-mail: klauder@phys.ufl.edu [Departments of Physics and Mathematics, University of Florida, Gainesville, FL 32611 (United States); Skagerstam, Bo-Sture K., E-mail: bo-sture.skagerstam@ntnu.no [Department of Physics, The Norwegian University of Science and Technology, N-7491 Trondheim (Norway); Kavli Institute for Theoretical Physics, Kohn Hall, University of California at Santa Barbara, CA 93106-4030 (United States); CREOL, The College of Optics and Photonics at the University of Central Florida, 4000 Central Florida Boulevard, Orlando, FL 32816 (United States)
2013-11-25
We investigate modifications of the discrete-time lattice action, for a quantum mechanical particle in one spatial dimension, that vanish in the naïve continuum limit but which, nevertheless, induce non-trivial effects due to quantum fluctuations. These effects are seen to modify the geometry of the paths contributing to the path-integral describing the time evolution of the particle, which we investigate through numerical simulations. In particular, we demonstrate the existence of a modified lattice action resulting in paths with any fractal dimension, d{sub f}, between one and two. We argue that d{sub f}=2 is a critical value, and we exhibit a type of lattice modification where the fluctuations in the position of the particle becomes independent of the time step, in which case the paths are interpreted as superdiffusive Lévy flights. We also consider the jaggedness of the paths, and show that this gives an independent classification of lattice theories.
Crompton, Helen; LaFrance, Jason; van 't Hooft, Mark
2012-01-01
A QR (quick-response) code is a two-dimensional scannable code, similar in function to a traditional bar code that one might find on a product at the supermarket. The main difference between the two is that, while a traditional bar code can hold a maximum of only 20 digits, a QR code can hold up to 7,089 characters, so it can contain much more…
2008-01-01
Quantum error correcting codes are indispensable for quantum information processing and quantum computation.In 1995 and 1996,Shor and Steane gave first several examples of quantum codes from classical error correcting codes.The construction of efficient quantum codes is now an active multi-discipline research field.In this paper we review the known several constructions of quantum codes and present some examples.
All-optical network coding for DPSK signals
An, Yi; Da Ros, Francesco; Peucheret, Christophe
2013-01-01
All-optical network coding for path protection is experimentally demonstrated using four-wave mixing in SOAs for10 Gbit/s NRZ-DPSK signals with error free performance. The total power penalty after two cascaded XOR stage is only 2 dB.......All-optical network coding for path protection is experimentally demonstrated using four-wave mixing in SOAs for10 Gbit/s NRZ-DPSK signals with error free performance. The total power penalty after two cascaded XOR stage is only 2 dB....
Finding Reaction Pathways of Type A + B → X: Toward Systematic Prediction of Reaction Mechanisms.
Maeda, Satoshi; Morokuma, Keiji
2011-08-09
In these five decades, many useful tools have been developed for exploring quantum chemical potential energy surfaces. The success in theoretical studies of chemical reaction mechanisms has been greatly supported by these tools. However, systematic prediction of reaction mechanisms starting only from given reactants and catalysts is still very difficult. Toward this goal, we describe the artificial force induced reaction (AFIR) method for automatically finding reaction paths of type A + B → X (+ Y). By imposing an artificial force to given reactants and catalysts, the method can find the reactive sites very efficiently. Further pressing by the artificial force provides approximate transition states and product structures, which can be easily reoptimized to the corresponding true ones. This procedure can be executed very efficiently just by minimizing a single function called the AFIR function. All important reaction paths can be found by repeating this cycle starting from many initial orientations. We also discuss perspectives of automated reaction path search methods toward the above goal.
Discrete Coherent State Path Integrals
Marchioro, Thomas L., II
1990-01-01
The quantum theory provides a fundamental understanding of the physical world; however, as the number of degrees of freedom rises, the information required to specify quantum wavefunctions grows geometrically. Because basis set expansions mirror this geometric growth, a strict practical limit on quantum mechanics as a numerical tool arises, specifically, three degrees of freedom or fewer. Recent progress has been made utilizing Feynman's Path Integral formalism to bypass this geometric growth and instead calculate time -dependent correlation functions directly. The solution of the Schrodinger equation is converted into a large dimensional (formally infinite) integration, which can then be attacked with Monte Carlo techniques. To date, work in this area has concentrated on developing sophisticated mathematical algorithms for evaluating the highly oscillatory integrands occurring in Feynman Path Integrals. In an alternative approach, this work demonstrates two formulations of quantum dynamics for which the number of mathematical operations does not scale geometrically. Both methods utilize the Coherent State basis of quantum mechanics. First, a localized coherent state basis set expansion and an approximate short time propagator are developed. Iterations of the short time propagator lead to the full quantum dynamics if the coherent state basis is sufficiently dense along the classical phase space path of the system. Second, the coherent state path integral is examined in detail. For a common class of Hamiltonians, H = p^2/2 + V( x) the path integral is reformulated from a phase space-like expression into one depending on (q,dot q). It is demonstrated that this new path integral expression contains localized damping terms which can serve as a statistical weight for Monte Carlo evaluation of the integral--a process which scales approximately linearly with the number of degrees of freedom. Corrections to the traditional coherent state path integral, inspired by a
An Outline of the New Norwegian Criminal Code
Jørn Jacobsen
2015-12-01
Full Text Available This article gives an overview of the new criminal code, its background and content. It maps out the code’s background, the legislative process and central ideas. Furthermore, the article gives an outline of the general criteria for criminal responsibility according to the code, the offences and forms of punishment and other reactions. The article emphasises the most important changes from the previous code of 1902. To some degree, strengths and weaknesses of the new code are addressed.
Turbo Codes Extended with Outer BCH Code
Andersen, Jakob Dahl
1996-01-01
The "error floor" observed in several simulations with the turbo codes is verified by calculation of an upper bound to the bit error rate for the ensemble of all interleavers. Also an easy way to calculate the weight enumerator used in this bound is presented. An extended coding scheme is proposed...
Design of a reliable and self-testing VLSI datapath using residue coding techniques
Sayers, I. L.; Kinniment, D. J.; Chester, E. G.
1986-05-01
The application of a residue code to check the data-path of a CPU is discussed. The structure of the data-path and the instruction set that it can perform are described, including the data-path registers, ALU, and control. The use of a mode 3 residue code to check the data-path is described in detail, giving logic diagrams and circuit layouts. The results are compared to those that might be obtained using Scan Path or BILBO techniques. The use of the residue code provides fault tolerance in a VLSI design at a small cost compared to triple modular redundancy and duplication techniques. A detailed evaluation of the increase in chip area required to produce a self-testing chip is also given.
Hybrid Noncoherent Network Coding
Skachek, Vitaly; Nedic, Angelia
2011-01-01
We describe a novel extension of subspace codes for noncoherent networks, suitable for use when the network is viewed as a communication system that introduces both dimension and symbol errors. We show that when symbol erasures occur in a significantly large number of different basis vectors transmitted through the network and when the min-cut of the networks is much smaller then the length of the transmitted codewords, the new family of codes outperforms their subspace code counterparts. For the proposed coding scheme, termed hybrid network coding, we derive two upper bounds on the size of the codes. These bounds represent a variation of the Singleton and of the sphere-packing bound. We show that a simple concatenated scheme that represents a combination of subspace codes and Reed-Solomon codes is asymptotically optimal with respect to the Singleton bound. Finally, we describe two efficient decoding algorithms for concatenated subspace codes that in certain cases have smaller complexity than subspace decoder...
New sufficient conditions for Hamiltonian paths.
Rahman, M Sohel; Kaykobad, M; Firoz, Jesun Sahariar
2014-01-01
A Hamiltonian path in a graph is a path involving all the vertices of the graph. In this paper, we revisit the famous Hamiltonian path problem and present new sufficient conditions for the existence of a Hamiltonian path in a graph.
Population Monotonic Path Schemes for Simple Games
Ciftci, B.B.; Borm, P.E.M.; Hamers, H.J.M.
2006-01-01
A path scheme for a simple game is composed of a path, i.e., a sequence of coalitions that is formed during the coalition formation process and a scheme, i.e., a payoff vector for each coalition in the path.A path scheme is called population monotonic if a player's payoff does not decrease as the pa
A Path Integral Approach to Inclusive Processes
Nachtmann, O
2000-01-01
The single-particle inclusive differential cross-section for a reaction$a+b\\to c+X$ is written as the imaginary part of a correlation function in afor ward scattering amplitude for $a+b\\to a+b$ in a modified effective theory.In this modified theory the interaction Hamiltonian $\\tilde H_I$ equals $H_I$in the original theory up to a certain time. Then there is a sign change and$\\tilde H_I$ becomes nonlocal. This is worked out in detail for scalar fieldmodels and for QED plus the abelian gluon model. A suitable path integral fordirect calculations of inclusive cross sections is presented.
Zuk, J.
1976-01-01
Improved gas-path seals are needed for better fuel economy, longer performance retention, and lower maintenance, particularly in advanced, high-performance gas turbine engines. Problems encountered in gas-path sealing are described, as well as new blade-tip sealing approaches for high-pressure compressors and turbines. These include a lubricant coating for conventional, porous-metal, rub-strip materials used in compressors. An improved hot-press metal alloy shows promise to increase the operating surface temperatures of high-pressure-turbine, blade-tip seals to 1450 K (2150 F). Three ceramic seal materials are also described that have the potential to allow much higher gas-path surface operating temperatures than are possible with metal systems.
Rainbow paths with prescribed ends
Alishahi, Meysam; Taherkhani, Ali; Thomassen, Carsten
2011-01-01
It was conjectured in [S. Akbari, F. Khaghanpoor, and S. Moazzeni. Colorful paths in vertex coloring of graphs. Preprint] that, if G is a connected graph distinct from C-7, then there is a chi(G)-coloring of G in which every vertex v is an element of V(G) is an initial vertex of a path P with chi......(G) vertices whose colors are different. In[S. Akbari, V. Liaghat, and A. Nikzad. Colorful paths in vertex coloring of graphs. Electron. J. Combin. 18(1):P17, 9pp, 2011] this was proved with left perpendicular chi(G)/2right perpendicular vertices instead of chi(G) vertices. We strengthen this to chi(G) - 1...
Further results on binary convolutional codes with an optimum distance profile
Johannesson, Rolf; Paaske, Erik
1978-01-01
the search for codes with a large value ofd_{infty}. We present extensive lists of such robustly optimal codes containing rateR = l/2nonsystematic codes, several withd_{infty}superior to that of any previously known code of the same rate and memory; rateR = 2/3systematic codes; and rateR = 2/3nonsystematic...... codes. As a counterpart to quick-look-in (QLI) codes which are not "transparent," we introduce rateR = 1/2easy-look-in-transparent (ELIT) codes with a feedforward inverse(1 + D,D). In general, ELIT codes haved_{infty}superior to that of QLI codes.......Fixed binary convolutional codes are considered which are simultaneously optimal or near-optimal according to three criteria: namely, distance profiled, free distanced_{ infty}, and minimum number of weightd_{infty}paths. It is shown how the optimum distance profile criterion can be used to limit...
Innovative development path of ethnomedicines: the interpretation of the path.
Zhu, Zhaoyun; Fu, Dehuan; Gui, Yali; Cui, Tao; Wang, Jingkun; Wang, Ting; Yang, Zhizhong; Niu, Yanfei; She, Zhennan; Wang, Li
2017-03-01
One of the primary purposes of the innovative development of ethnomedicines is to use their excellent safety and significant efficacy to serve a broader population. To achieve this purpose, modern scientific and technological means should be referenced, and relevant national laws and regulations as well as technical guides should be strictly followed to develop standards and to perform systemic research in producing ethnomedicines. Finally, ethnomedicines, which are applied to a limited extent in ethnic areas, can be transformed into safe, effective, and quality-controllable medical products to relieve the pain of more patients. The innovative development path of ethnomedicines includes the following three primary stages: resource study, standardized development research, and industrialization of the achievements and efforts for internationalization. The implementation of this path is always guaranteed by the research and development platform and the talent team. This article is based on the accumulation of long-term practice and is combined with the relevant disciplines, laws and regulations, and technical guidance from the research and development of ethnomedicines. The intention is to perform an in-depth analysis and explanation of the major research thinking, methods, contents, and technical paths involved in all stages of the innovative development path of ethnomedicines to provide useful references for the development of proper ethnomedicine use.
Path Decomposition of Graphs with Given Path Length
Ming-qing Zhai; Chang-hong Lü
2006-01-01
A path decomposition of a graph G is a list of paths such that each edge appears in exactly one path in the list. G is said to admit a {Pl}-decomposition if G can be decomposed into some copies of Pl, where Pl is a path of length ι - 1. Similarly, G is said to admit a {Pl, Pκ}-decomposition if G can be decomposed into some copies of Pl or Pκ. An κ-cycle, denoted by Cκ, is a cycle with κ vertices. An odd tree is a tree of which all vertices have odd degree. In this paper, it is shown that a connected graph G admits a {P3, P4}-decomposition if and only if G is neither a 3-cycle nor an odd tree. This result includes the related result of Yan, Xu and Mutu. Moreover, two polynomial algorithms are given to find {P3}-decomposition and {P3, P4}-decomposition of graphs, respectively. Hence, {P3}-decomposition problem and {P3, P4}-decomposition problem of graphs are solved completely.
Spin Observables and Path Integrals
López, J A
2000-01-01
We discuss the formulation of spin observables associated to a non-relativistic spinning particles in terms of grassmanian differential operators. We use as configuration space variables for the pseudo-classical description of this system the positions $x$ and a Grassmanian vector quantum amplitudes as path integrals in this superspace. We compute the quantum action necessary for this description including an explicit expression for the boundary terms. Finally we shown how for simple examples, the path integral may be performed in the semi-classical approximation, leading to the correct quantum propagator.
Paths of algebraic hyperbolic curves
Ya-juan LI; Li-zheng LU; Guo-zhao WANG
2008-01-01
Cubic algebraic hyperbolic (AH) Bezier curves and AH spline curves are defined with a positive parameter α in the space spanned by {1, t, sinht, cosht}. Modifying the value of α yields a family of AH Bezier or spline curves with the family parameter α. For a fixed point on the original curve, it will move on a defined curve called "path of AH curve" (AH Bezier and AH spline curves) when α changes. We describe the geometric effects of the paths and give a method to specify a curve passing through a given point.
Strings, paths, and standard tableaux
Dasmahapatra, S
1996-01-01
For the vacuum sectors of regime-III ABF models, we observe that two sets of combinatorial objects: the strings which parametrize the row-to-row transfer matrix eigenvectors, and the paths which parametrize the corner transfer matrix eigenvectors, can both be expressed in terms of the same set of standard tableaux. Furthermore, the momenta of the strings, the energies of the paths, and the charges of the tableaux are such that there is a weight-preserving bijection between the two sets of eigenvectors, wherein the tableaux play an interpolating role. This bijection is so natural, that we conjecture that it exists in general.
Strategies for dealing with the national coding shortage.
Schwieters, Jill
2010-04-01
Steps providers should consider to deal with a national coding shortage and implementation of ICD-10 include the following: Concentrate on employee retention (consider retention bonuses; upgrade pay scales; and offer flex-time and flexible work schedules). Begin a training program for ICD-10. Target other healthcare professionals and current employees to transition into coding positions. Collaborate with colleges, high schools, and middle schools to draw prospective students to this career path and your organization.
Network coding for computing: Linear codes
Appuswamy, Rathinakumar; Karamchandani, Nikhil; Zeger, Kenneth
2011-01-01
In network coding it is known that linear codes are sufficient to achieve the coding capacity in multicast networks and that they are not sufficient in general to achieve the coding capacity in non-multicast networks. In network computing, Rai, Dey, and Shenvi have recently shown that linear codes are not sufficient in general for solvability of multi-receiver networks with scalar linear target functions. We study single receiver networks where the receiver node demands a target function of the source messages. We show that linear codes may provide a computing capacity advantage over routing only when the receiver demands a `linearly-reducible' target function. % Many known target functions including the arithmetic sum, minimum, and maximum are not linearly-reducible. Thus, the use of non-linear codes is essential in order to obtain a computing capacity advantage over routing if the receiver demands a target function that is not linearly-reducible. We also show that if a target function is linearly-reducible,...
NASA Space Radiation Transport Code Development Consortium.
Townsend, Lawrence W
2005-01-01
Recently, NASA established a consortium involving the University of Tennessee (lead institution), the University of Houston, Roanoke College and various government and national laboratories, to accelerate the development of a standard set of radiation transport computer codes for NASA human exploration applications. This effort involves further improvements of the Monte Carlo codes HETC and FLUKA and the deterministic code HZETRN, including developing nuclear reaction databases necessary to extend the Monte Carlo codes to carry out heavy ion transport, and extending HZETRN to three dimensions. The improved codes will be validated by comparing predictions with measured laboratory transport data, provided by an experimental measurements consortium, and measurements in the upper atmosphere on the balloon-borne Deep Space Test Bed (DSTB). In this paper, we present an overview of the consortium members and the current status and future plans of consortium efforts to meet the research goals and objectives of this extensive undertaking.
A morphological adaptation approach to path planning inspired by slime mould
Jones, Jeff
2015-04-01
Path planning is a classic problem in computer science and robotics which has recently been implemented in unconventional computing substrates such as chemical reaction-diffusion computers. These novel computing schemes utilise the parallel spatial propagation of information and often use a two-stage method involving diffusive propagation to discover all paths and a second stage to highlight or visualise the path between two particular points in the arena. The true slime mould Physarum polycephalum is known to construct efficient transport networks between nutrients in its environment. These networks are continuously remodelled as the organism adapts its body plan to changing spatial stimuli. It can be guided towards attractant stimuli (nutrients, warm regions) and it avoids locations containing hazardous stimuli (light irradiation, repellents, or regions occupied by predatory threats). Using a particle model of slime mould we demonstrate scoping experiments which explore how path planning may be performed by morphological adaptation. We initially demonstrate simple path planning by a shrinking blob of virtual plasmodium between two attractant sources within a polygonal arena. We examine the case where multiple paths are required and the subsequent selection of a single path from multiple options. Collision-free paths are implemented via repulsion from the borders of the arena. Finally, obstacle avoidance is implemented by repulsion from obstacles as they are uncovered by the shrinking blob. These examples show proof-of-concept results of path planning by morphological adaptation which complement existing research on path planning in novel computing substrates.
Enzymatic minimum free energy path calculations using swarms of trajectories.
Sanchez-Martinez, Melchor; Field, Martin; Crehuet, Ramon
2015-01-22
The development of approaches for simulating rare events in complex molecular systems is a central concern in chemical physics. In recent work, Roux and co-workers proposed a novel, swarms of trajectories (SoT) method for determining the transition paths of such events. It consists of the dynamical refinement on the system's free energy surface of a putative transition path that is parametrized in terms of a set of collective variables (CVs) that are identified as being important for the transition. In this work, we have implemented the SoT method and used it to investigate the catalytic mechanisms of two enzymatic reactions using hybrid QM/MM potentials. Our aim has been to test the performance of SoT for enzyme systems and to devise robust simulation protocols that can be employed in future studies of this type. We identify the conditions under which converged results can be obtained using inertial and Brownian dynamical evolutions of the CVs, show that the inclusion of several CVs can give significant additional insight into the mechanisms of the reactions, and show that the use of minimum energy paths as starting guesses can greatly accelerate path refinement.
Practices in Code Discoverability
Teuben, Peter; Nemiroff, Robert J; Shamir, Lior
2012-01-01
Much of scientific progress now hinges on the reliability, falsifiability and reproducibility of computer source codes. Astrophysics in particular is a discipline that today leads other sciences in making useful scientific components freely available online, including data, abstracts, preprints, and fully published papers, yet even today many astrophysics source codes remain hidden from public view. We review the importance and history of source codes in astrophysics and previous efforts to develop ways in which information about astrophysics codes can be shared. We also discuss why some scientist coders resist sharing or publishing their codes, the reasons for and importance of overcoming this resistance, and alert the community to a reworking of one of the first attempts for sharing codes, the Astrophysics Source Code Library (ASCL). We discuss the implementation of the ASCL in an accompanying poster paper. We suggest that code could be given a similar level of referencing as data gets in repositories such ...
Djordjevic, Ivan; Vasic, Bane
2010-01-01
This unique book provides a coherent and comprehensive introduction to the fundamentals of optical communications, signal processing and coding for optical channels. It is the first to integrate the fundamentals of coding theory and optical communication.
Kraka, Elfi; Cremer, Dieter
2010-05-18
Computational approaches to understanding chemical reaction mechanisms generally begin by establishing the relative energies of the starting materials, transition state, and products, that is, the stationary points on the potential energy surface of the reaction complex. Examining the intervening species via the intrinsic reaction coordinate (IRC) offers further insight into the fate of the reactants by delineating, step-by-step, the energetics involved along the reaction path between the stationary states. For a detailed analysis of the mechanism and dynamics of a chemical reaction, the reaction path Hamiltonian (RPH) and the united reaction valley approach (URVA) are an efficient combination. The chemical conversion of the reaction complex is reflected by the changes in the reaction path direction t(s) and reaction path curvature k(s), both expressed as a function of the path length s. This information can be used to partition the reaction path, and by this the reaction mechanism, of a chemical reaction into reaction phases describing chemically relevant changes of the reaction complex: (i) a contact phase characterized by van der Waals interactions, (ii) a preparation phase, in which the reactants prepare for the chemical processes, (iii) one or more transition state phases, in which the chemical processes of bond cleavage and bond formation take place, (iv) a product adjustment phase, and (v) a separation phase. In this Account, we examine mechanistic analysis with URVA in detail, focusing on recent theoretical insights (with a variety of reaction types) from our laboratories. Through the utilization of the concept of localized adiabatic vibrational modes that are associated with the internal coordinates, q(n)(s), of the reaction complex, the chemical character of each reaction phase can be identified via the adiabatic curvature coupling coefficients, A(n,s)(s). These quantities reveal whether a local adiabatic vibrational mode supports (A(n,s) > 0) or resists
Zhang, Linfan; Zheng, Shuang
2015-01-01
Quick Response code opens possibility to convey data in a unique way yet insufficient prevention and protection might lead into QR code being exploited on behalf of attackers. This thesis starts by presenting a general introduction of background and stating two problems regarding QR code security, which followed by a comprehensive research on both QR code itself and related issues. From the research a solution taking advantages of cloud and cryptography together with an implementation come af...
Optimal path-finding through mental exploration based on neural energy field gradients.
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.
On the path to differentiation
Martinsen, Dorte Sindbjerg; Uygur, Ayca
2014-01-01
by examining the ‘path to differentiation’ within EU working time regulation as it has unfolded over time. It identifies the ‘opt-out’ as a means of differentiation adopted to overcome policy deadlocks within collective decision-making, albeit one with unforeseen consequences. In particular, the contribution...
Career Paths in Environmental Sciences
Career paths, current and future, in the environmental sciences will be discussed, based on experiences and observations during the author's 40 + years in the field. An emphasis will be placed on the need for integrated, transdisciplinary systems thinking approaches toward achie...
无
2001-01-01
On the path space over a compact Riemannian manifold, the global existence and the global uniqueness of the quasi-invariant geodesic flows with respect to a negative Markov connection are obtained in this paper. The results answer affirmatively a left problem of Li.
Path integral for inflationary perturbations
Prokopec, T.; Rigopoulos, G.
2010-01-01
The quantum theory of cosmological perturbations in single-field inflation is formulated in terms of a path integral. Starting from a canonical formulation, we show how the free propagators can be obtained from the well-known gauge-invariant quadratic action for scalar and tensor perturbations, and
Methodologies for tracking learning paths
Frølunde, Lisbeth; Gilje, Øystein; Lindstrand, Fredrik
2009-01-01
The article concerns the design of a collaborative research project (2008-09) entitled Making a Filmmaker, which examines how young Scandinavian filmmakers create their own learn- ing paths in formal and/or informal contexts. Our interest is how learning experiences and contexts motivate the young...
Determinants of weighted path matrices
Talaska, Kelli
2012-01-01
We find rational expressions for all minors of the weighted path matrix of a directed graph, generalizing the classical Lindstrom/Gessel-Viennot result for acyclic directed graphs. The formulas are given in terms of certain flows in the graph.
A. van Deursen (Arie); L.M.F. Moonen (Leon); A. van den Bergh; G. Kok
2001-01-01
textabstractTwo key aspects of extreme programming (XP) are unit testing and merciless refactoring. Given the fact that the ideal test code / production code ratio approaches 1:1, it is not surprising that unit tests are being refactored. We found that refactoring test code is different from
Bergstra, Jan A
2010-01-01
General definitions as well as rules of reasoning regarding control code production, distribution, deployment, and usage are described. The role of testing, trust, confidence and risk analysis is considered. A rationale for control code testing is sought and found for the case of safety critical embedded control code.
Bombin Palomo, Hector
2015-01-01
Color codes are topological stabilizer codes with unusual transversality properties. Here I show that their group of transversal gates is optimal and only depends on the spatial dimension, not the local geometry. I also introduce a generalized, subsystem version of color codes. In 3D they allow...
Deursen, A. van; Moonen, L.M.F.; Bergh, A. van den; Kok, G.
2001-01-01
Two key aspects of extreme programming (XP) are unit testing and merciless refactoring. Given the fact that the ideal test code / production code ratio approaches 1:1, it is not surprising that unit tests are being refactored. We found that refactoring test code is different from refactoring product
ARC Code TI: CODE Software Framework
National Aeronautics and Space Administration — CODE is a software framework for control and observation in distributed environments. The basic functionality of the framework allows a user to observe a distributed...
ARC Code TI: ROC Curve Code Augmentation
National Aeronautics and Space Administration — ROC (Receiver Operating Characteristic) curve Code Augmentation was written by Rodney Martin and John Stutz at NASA Ames Research Center and is a modification of ROC...
Fountain Codes: LT And Raptor Codes Implementation
Ali Bazzi, Hiba Harb
2017-01-01
Full Text Available Digital fountain codes are a new class of random error correcting codes designed for efficient and reliable data delivery over erasure channels such as internet. These codes were developed to provide robustness against erasures in a way that resembles a fountain of water. A digital fountain is rateless in a way that sender can send limitless number of encoded packets. The receiver doesn’t care which packets are received or lost as long as the receiver gets enough packets to recover original data. In this paper, the design of the fountain codes is explored with its implementation of the encoding and decoding algorithm so that the performance in terms of encoding/decoding symbols, reception overhead, data length, and failure probability is studied.
Current status of high energy nucleon-meson transport code
Takada, Hiroshi; Sasa, Toshinobu [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment
1998-03-01
Current status of design code of accelerator (NMTC/JAERI code), outline of physical model and evaluation of accuracy of code were reported. To evaluate the nuclear performance of accelerator and strong spallation neutron origin, the nuclear reaction between high energy proton and target nuclide and behaviors of various produced particles are necessary. The nuclear design of spallation neutron system used a calculation code system connected the high energy nucleon{center_dot}meson transport code and the neutron{center_dot}photon transport code. NMTC/JAERI is described by the particle evaporation process under consideration of competition reaction of intranuclear cascade and fission process. Particle transport calculation was carried out for proton, neutron, {pi}- and {mu}-meson. To verify and improve accuracy of high energy nucleon-meson transport code, data of spallation and spallation neutron fragment by the integral experiment were collected. (S.Y.)
Universal Rateless Codes From Coupled LT Codes
Aref, Vahid
2011-01-01
It was recently shown that spatial coupling of individual low-density parity-check codes improves the belief-propagation threshold of the coupled ensemble essentially to the maximum a posteriori threshold of the underlying ensemble. We study the performance of spatially coupled low-density generator-matrix ensembles when used for transmission over binary-input memoryless output-symmetric channels. We show by means of density evolution that the threshold saturation phenomenon also takes place in this setting. Our motivation for studying low-density generator-matrix codes is that they can easily be converted into rateless codes. Although there are already several classes of excellent rateless codes known to date, rateless codes constructed via spatial coupling might offer some additional advantages. In particular, by the very nature of the threshold phenomenon one expects that codes constructed on this principle can be made to be universal, i.e., a single construction can uniformly approach capacity over the cl...
Software Certification - Coding, Code, and Coders
Havelund, Klaus; Holzmann, Gerard J.
2011-01-01
We describe a certification approach for software development that has been adopted at our organization. JPL develops robotic spacecraft for the exploration of the solar system. The flight software that controls these spacecraft is considered to be mission critical. We argue that the goal of a software certification process cannot be the development of "perfect" software, i.e., software that can be formally proven to be correct under all imaginable and unimaginable circumstances. More realistically, the goal is to guarantee a software development process that is conducted by knowledgeable engineers, who follow generally accepted procedures to control known risks, while meeting agreed upon standards of workmanship. We target three specific issues that must be addressed in such a certification procedure: the coding process, the code that is developed, and the skills of the coders. The coding process is driven by standards (e.g., a coding standard) and tools. The code is mechanically checked against the standard with the help of state-of-the-art static source code analyzers. The coders, finally, are certified in on-site training courses that include formal exams.
Optimal paths as correlated random walks
Perlsman, E.; Havlin, S.
2006-01-01
A numerical study of optimal paths in the directed polymer model shows that the paths are similar to correlated random walks. It is shown that when a directed optimal path of length t is divided into 3 segments whose length is t/3, the correlation between the transversal movements along the first and last path segments is independent of the path length t. It is also shown that the transversal correlations along optimal paths decrease as the paths approach their endpoints. The numerical results obtained for optimal paths in 1+4 dimensions are qualitatively similar to those obtained for optimal paths in lower dimensions, and the data supplies a strong numerical indication that 1+4 is not the upper critical dimension of this model, and of the associated KPZ equation.
An Optical Multicast Routing with Minimal Network Coding Operations in WDM Networks
Huanlin Liu
2014-01-01
Full Text Available Network coding can improve the optical multicast routing performance in terms of network throughput, bandwidth utilization, and traffic load balance. But network coding needs high encoding operations costs in all-optical WDM networks due to shortage of optical RAM. In the paper, the network coding operation is defined to evaluate the number of network coding operation cost in the paper. An optical multicast routing algorithm based on minimal number of network coding operations is proposed to improve the multicast capacity. Two heuristic criteria are designed to establish the multicast routing with low network coding cost and high multicast capacity. One is to select one path from the former K shortest paths with the least probability of dropping the multicast maximal capacity. The other is to select the path with lowest potential coding operations with the highest link shared degree among the multiple wavelength disjoint paths cluster from source to each destination. Comparing with the other multicast routing based on network coding, simulation results show that the proposed multicast routing algorithm can effectively reduce the times of network coding operations, can improve the probability of reaching multicast maximal capacity, and can keep the less multicast routing link cost for optical WDM networks.
Rice, R. F.; Lee, J. J.
1986-01-01
Scheme for coding facsimile messages promises to reduce data transmission requirements to one-tenth current level. Coding scheme paves way for true electronic mail in which handwritten, typed, or printed messages or diagrams sent virtually instantaneously - between buildings or between continents. Scheme, called Universal System for Efficient Electronic Mail (USEEM), uses unsupervised character recognition and adaptive noiseless coding of text. Image quality of resulting delivered messages improved over messages transmitted by conventional coding. Coding scheme compatible with direct-entry electronic mail as well as facsimile reproduction. Text transmitted in this scheme automatically translated to word-processor form.
Energy efficient error-correcting coding for wireless systems
Shao, Xiaoying
2010-01-01
The wireless channel is a hostile environment. The transmitted signal does not only suffers multi-path fading but also noise and interference from other users of the wireless channel. That causes unreliable communications. To achieve high-quality communications, error correcting coding is required t
Organizing conceptual knowledge in humans with a gridlike code
Constantinescu, A.O.; O'Reilly, J.X.; Behrens, T.E.J.
2016-01-01
Grid cells are thought to provide the neuronal code that underlies spatial knowledge in the brain. Grid cells have mostly been studied in the context of path integration. However, recent theoretical studies have suggested that they may have a broader role in the organization of general knowledge. Co
Organizing conceptual knowledge in humans with a gridlike code
Constantinescu, A.O.; O'Reilly, J.X.; Behrens, T.E.J.
2016-01-01
Grid cells are thought to provide the neuronal code that underlies spatial knowledge in the brain. Grid cells have mostly been studied in the context of path integration. However, recent theoretical studies have suggested that they may have a broader role in the organization of general knowledge.
Lim, Sung Hoon; Gamal, Abbas El; Chung, Sae-Young
2010-01-01
A noisy network coding scheme for sending multiple sources over a general noisy network is presented. For multi-source multicast networks, the scheme naturally extends both network coding over noiseless networks by Ahlswede, Cai, Li, and Yeung, and compress-forward coding for the relay channel by Cover and El Gamal to general discrete memoryless and Gaussian networks. The scheme also recovers as special cases the results on coding for wireless relay networks and deterministic networks by Avestimehr, Diggavi, and Tse, and coding for wireless erasure networks by Dana, Gowaikar, Palanki, Hassibi, and Effros. The scheme involves message repetition coding, relay signal compression, and simultaneous decoding. Unlike previous compress--forward schemes, where independent messages are sent over multiple blocks, the same message is sent multiple times using independent codebooks as in the network coding scheme for cyclic networks. Furthermore, the relays do not use Wyner--Ziv binning as in previous compress-forward sch...
Testing algebraic geometric codes
CHEN Hao
2009-01-01
Property testing was initially studied from various motivations in 1990's.A code C (∩)GF(r)n is locally testable if there is a randomized algorithm which can distinguish with high possibility the codewords from a vector essentially far from the code by only accessing a very small (typically constant) number of the vector's coordinates.The problem of testing codes was firstly studied by Blum,Luby and Rubinfeld and closely related to probabilistically checkable proofs (PCPs).How to characterize locally testable codes is a complex and challenge problem.The local tests have been studied for Reed-Solomon (RS),Reed-Muller (RM),cyclic,dual of BCH and the trace subcode of algebraicgeometric codes.In this paper we give testers for algebraic geometric codes with linear parameters (as functions of dimensions).We also give a moderate condition under which the family of algebraic geometric codes cannot be locally testable.
ZHANG Aili; LIU Xiufeng
2006-01-01
Chinese remainder codes are constructed by applying weak block designs and the Chinese remainder theorem of ring theory.The new type of linear codes take the congruence class in the congruence class ring R/I1 ∩ I2 ∩…∩ In for the information bit,embed R/Ji into R/I1 ∩ I2 ∩…∩ In,and assign the cosets of R/Ji as the subring of R/I1 ∩ I2 ∩…∩ In and the cosets of R/Ji in R/I1 ∩ I2 ∩…∩ In as check lines.Many code classes exist in the Chinese remainder codes that have high code rates.Chinese remainder codes are the essential generalization of Sun Zi codes.
张爱丽; 刘秀峰; 靳蕃
2004-01-01
Chinese Remainder Codes are constructed by applying weak block designs and Chinese Remainder Theorem of ring theory. The new type of linear codes take the congruence class in the congruence class ring R/I1∩I2∩…∩In for the information bit, embed R/Ji into R/I1∩I2∩…∩In, and asssign the cosets of R/Ji as the subring of R/I1∩I2∩…∩In and the cosets of R/Ji in R/I1∩I2∩…∩In as check lines. There exist many code classes in Chinese Remainder Codes, which have high code rates. Chinese Remainder Codes are the essential generalization of Sun Zi Codes.
Adelstein, Jennifer; Clegg, Stewart
2016-01-01
Ethical codes have been hailed as an explicit vehicle for achieving more sustainable and defensible organizational practice. Nonetheless, when legal compliance and corporate governance codes are conflated, codes can be used to define organizational interests ostentatiously by stipulating norms...... for employee ethics. Such codes have a largely cosmetic and insurance function, acting subtly and strategically to control organizational risk management and protection. In this paper, we conduct a genealogical discourse analysis of a representative code of ethics from an international corporation...... to understand how management frames expectations of compliance. Our contribution is to articulate the problems inherent in codes of ethics, and we make some recommendations to address these to benefit both an organization and its employees. In this way, we show how a code of ethics can provide a foundation...
Defeating the coding monsters.
Colt, Ross
2007-02-01
Accuracy in coding is rapidly becoming a required skill for military health care providers. Clinic staffing, equipment purchase decisions, and even reimbursement will soon be based on the coding data that we provide. Learning the complicated myriad of rules to code accurately can seem overwhelming. However, the majority of clinic visits in a typical outpatient clinic generally fall into two major evaluation and management codes, 99213 and 99214. If health care providers can learn the rules required to code a 99214 visit, then this will provide a 90% solution that can enable them to accurately code the majority of their clinic visits. This article demonstrates a step-by-step method to code a 99214 visit, by viewing each of the three requirements as a monster to be defeated.
Testing algebraic geometric codes
无
2009-01-01
Property testing was initially studied from various motivations in 1990’s. A code C GF (r)n is locally testable if there is a randomized algorithm which can distinguish with high possibility the codewords from a vector essentially far from the code by only accessing a very small (typically constant) number of the vector’s coordinates. The problem of testing codes was firstly studied by Blum, Luby and Rubinfeld and closely related to probabilistically checkable proofs (PCPs). How to characterize locally testable codes is a complex and challenge problem. The local tests have been studied for Reed-Solomon (RS), Reed-Muller (RM), cyclic, dual of BCH and the trace subcode of algebraicgeometric codes. In this paper we give testers for algebraic geometric codes with linear parameters (as functions of dimensions). We also give a moderate condition under which the family of algebraic geometric codes cannot be locally testable.
Serially Concatenated IRA Codes
Cheng, Taikun; Belzer, Benjamin J
2007-01-01
We address the error floor problem of low-density parity check (LDPC) codes on the binary-input additive white Gaussian noise (AWGN) channel, by constructing a serially concatenated code consisting of two systematic irregular repeat accumulate (IRA) component codes connected by an interleaver. The interleaver is designed to prevent stopping-set error events in one of the IRA codes from propagating into stopping set events of the other code. Simulations with two 128-bit rate 0.707 IRA component codes show that the proposed architecture achieves a much lower error floor at higher SNRs, compared to a 16384-bit rate 1/2 IRA code, but incurs an SNR penalty of about 2 dB at low to medium SNRs. Experiments indicate that the SNR penalty can be reduced at larger blocklengths.
Chang H. Oh; Eung S. Kim; Mike Patterson
2010-06-01
Abstract – A tritium permeation analyses code (TPAC) was developed by Idaho National Laboratory for the purpose of analyzing tritium distributions in very high temperature reactor (VHTR) systems, including integrated hydrogen production systems. A MATLAB SIMULINK software package was used in developing the code. The TPAC is based on the mass balance equations of tritium-containing species and various forms of hydrogen coupled with a variety of tritium sources, sinks, and permeation models. In the TPAC, ternary fission and neutron reactions with 6Li, 7Li 10B, and 3He were taken into considerations as tritium sources. Purification and leakage models were implemented as main tritium sinks. Permeation of tritium and H2 through pipes, vessels, and heat exchangers were considered as main tritium transport paths. In addition, electroyzer and isotope exchange models were developed for analyzing hydrogen production systems, including high temperature electrolysis and sulfur-iodine processes.
Choosing the Path of Leadership in Occupational Therapy
Clark Patrick Heard D.OT Reg. (Ont.
2014-01-01
Full Text Available Leadership is vital to the success and sustainability of any group, organization, or profession. Using a qualitative phenomenological methodology, consistent with interpretative phenomenological analysis, this study examines why occupational therapists choose the path of leadership. Data was collected through the completion of semistructured interviews with 10 occupational therapy leaders in Ontario, Canada. This collected data was transcribed verbatim and coded for themes by multiple coders. Several methods were employed to establish trustworthiness. Results identify that a desire to influence the profession or care delivery, a need for personal or career development, and a need for change motivate those occupational therapists who might choose the path of leadership. Recommendations for supporting new or developing leaders include a focus on linking occupational therapy practice and leadership theory at the curriculum and professional levels. Moreover, application of novel approaches to mentorship for new and developing leaders, such as supportive communities of practice, are also considered.
Janssen, José
2008-01-01
Jansen, J. (2008). Facilitating Description and Selection of Learning Paths: the learning path specification put to the test. Presentation at the Otec Colloquium. April, 2008, Heerlen, The Netherlands.
Janssen, José
2008-01-01
Jansen, J. (2008). Facilitating Description and Selection of Learning Paths: the learning path specification put to the test. Presentation at the Otec Colloquium. April, 2008, Heerlen, The Netherlands.
Limits for Stochastic Reaction Networks
Cappelletti, Daniele
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...... of the stochastic reaction systems. Specically, we build a theory for stochastic reaction systems that is parallel to the deciency zero theory for deterministic systems, which dates back to the 70s. A deciency theory for stochastic reaction systems was missing, and few results connecting deciency and stochastic....... Such species, in the deterministic modelling regime, assume always the same value at any positive steady state. In the stochastic setting, we prove that, if the initial condition is a point in the basin of attraction of a positive steady state of the corresponding deterministic model and tends to innity...
A Case for Dynamic Reverse-code Generation
Lee, Jooyong
2007-01-01
Backtracking (i.e. reverse execution) helps the user of a debugger to naturally think backwards along the execution path of a program, and thinking backwards makes it easy to locate the origin of a bug. So far backtracking has been implemented mostly by state saving or by checkpointing....... These implementations, however, inherently do not scale. As has often been said, the ultimate solution for backtracking is to use reverse code: executing the reverse code restores the previous states of a program. In our earlier work, we presented a method to generate reverse code on the fly while running a debugger...
Clement A.
2006-11-01
processes are usually very complex which is the reason why geochemical models have been developed to understand and simulate the reactions occurring between a set of minerals constituting a rock and an aqueous solution at thermodynamic disequilibrium. An important theoretical work (Helgeson, 1968, based on the pioneering achievements by Garrels and Thompson (1962, made it possible, during the 1970's, to develop numerical models. The primary aim of these computer codes was to calculate the speciation of aqueous solutions and their equilibrium in relation to a mineral paragenesis: SOLMNEQ (Kharaka and Barnes, 1973, WATEQ (Truesdell and Jones, 1974; Plummer et al, 1976, EQUIL (Fritz, 1975, MINEQL (Westall et al. , 1976, EQ3NR (Wolery and Walters, 1975; Wolery, 1979, are all examples of this first generation of models. Starting with these geochemical models, which were based on purely thermodynamic laws and therefore did not consider the rate of chemical reactions, others were developed that charted the way in which a water/rock system evolved through a succession of states of equilibrium. The driving force of the reaction is the progressive variation of one constraint in the system, either through irreversible dissolution of reactants, e. g. the models PATH1 (Helgeson et al. , 1969, 1970, DISSOL (Fritz, 1975, 1981, PHREEQE (Parkhurst et al. , 1980, EQ3/6 (Wolery, 1983; Devaler and Wolery, 1989, SOLMINEQ88 (Perkins et aL, 1990 or through temperature variation, e. g. THERMAL (Fritz, 1981, PHRQINPT (Flemming and Plummer, 1983 or yet, through evaporation of the aqueous solution as in EVAPOR (Fritz, 1981. Thus, the first models were based on thermodynamic equations where the evolution of the system was mapped as a function of the degree of progress of the reaction noted dzeta. More recently, new models have appeared that take into account kinetic laws, thus making it possible to estimate the time of the water/rock interactions and of their return to equilibrium, e. g. EQ6 (Helgeson
Shortest Paths With Side Sensors
Salaris, Paolo; Bicchi, Antonio
2011-01-01
We present a complete characterization of shortest paths to a goal position for a vehicle with unicycle kinematics and a limited range sensor, constantly keeping a given landmark in sight. Previous work on this subject studied the optimal paths in case of a frontal, symmetrically limited Field--Of--View (FOV). In this paper we provide a generalization to the case of arbitrary FOVs, including the case that the direction of motion is not an axis of symmetry for the FOV, and even that it is not contained in the FOV. The provided solution is of particular relevance to applications using side-scanning, such as e.g. in underwater sonar-based surveying and navigation.
Stochastic control with rough paths
Diehl, Joscha [University of California San Diego (United States); Friz, Peter K., E-mail: friz@math.tu-berlin.de [TU & WIAS Berlin (Germany); Gassiat, Paul [CEREMADE, Université Paris-Dauphine, PSL Research University (France)
2017-04-15
We study a class of controlled differential equations driven by rough paths (or rough path realizations of Brownian motion) in the sense of Lyons. It is shown that the value function satisfies a HJB type equation; we also establish a form of the Pontryagin maximum principle. Deterministic problems of this type arise in the duality theory for controlled diffusion processes and typically involve anticipating stochastic analysis. We make the link to old work of Davis and Burstein (Stoch Stoch Rep 40:203–256, 1992) and then prove a continuous-time generalization of Roger’s duality formula [SIAM J Control Optim 46:1116–1132, 2007]. The generic case of controlled volatility is seen to give trivial duality bounds, and explains the focus in Burstein–Davis’ (and this) work on controlled drift. Our study of controlled rough differential equations also relates to work of Mazliak and Nourdin (Stoch Dyn 08:23, 2008).
NSRD-10: Leak Path Factor Guidance Using MELCOR
Louie, David [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Humphries, Larry L. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
2017-03-01
Estimates of the source term from a U.S. Department of Energy (DOE) nuclear facility requires that the analysts know how to apply the simulation tools used, such as the MELCOR code, particularly for a complicated facility that may include an air ventilation system and other active systems that can influence the environmental pathway of the materials released. DOE has designated MELCOR 1.8.5, an unsupported version, as a DOE ToolBox code in its Central Registry, which includes a leak-path-factor guidance report written in 2004 that did not include experimental validation data. To continue to use this MELCOR version requires additional verification and validations, which may not be feasible from a project cost standpoint. Instead, the recent MELCOR should be used. Without any developer support and lack of experimental data validation, it is difficult to convince regulators that the calculated source term from the DOE facility is accurate and defensible. This research replaces the obsolete version in the 2004 DOE leak path factor guidance report by using MELCOR 2.1 (the latest version of MELCOR with continuing modeling development and user support) and by including applicable experimental data from the reactor safety arena and from applicable experimental data used in the DOE-HDBK-3010. This research provides best practice values used in MELCOR 2.1 specifically for the leak path determination. With these enhancements, the revised leak-path-guidance report should provide confidence to the DOE safety analyst who would be using MELCOR as a source-term determination tool for mitigated accident evaluations.
Levy Flights over Quantum Paths
Laskin, N
2005-01-01
An impact of integration over the paths of the Levy flights on the quantum mechanical kernel has been studied. Analytical expression for a free particle kernel has been obtained in terms of the Fox H-function. A new equation for the kernel of a partical in the box has been found. New general results include the well known quantum formulae for a free particle kernel and particle in box kernel.
AFM's path to atomic resolution
2005-01-01
We review progress in improving the spatial resolution of atomic force microscopy (AFM) under vacuum. After an introduction to the basic imaging principle and a conceptual comparison to scanning tunneling microscopy (STM), we outline the main challenges of AFM as well as the solutions that have evolved in the first 20 years of its existence. Some crucial steps along AFM's path toward higher resolution are discussed, followed by an outlook on current and future applications.
Capture reactions on C-14 in nonstandard big bang nucleosynthesis
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.
Development of Tritium Permeation Analysis Code (TPAC)
Eung S. Kim; Chang H. Oh; Mike Patterson
2010-10-01
Idaho National Laboratory developed the Tritium Permeation Analysis Code (TPAC) for tritium permeation in the Very High Temperature Gas Cooled Reactor (VHTR). All the component models in the VHTR were developed and were embedded into the MATHLAB SIMULINK package with a Graphic User Interface. The governing equations of the nuclear ternary reaction and thermal neutron capture reactions from impurities in helium and graphite core, reflector, and control rods were implemented. The TPAC code was verified using analytical solutions for the tritium birth rate from the ternary fission, the birth rate from 3He, and the birth rate from 10B. This paper also provides comparisons of the TPAC with the existing other codes. A VHTR reference design was selected for tritium permeation study from the reference design to the nuclear-assisted hydrogen production plant and some sensitivity study results are presented based on the HTGR outlet temperature of 750 degrees C.
Path planning under spatial uncertainty.
Wiener, Jan M; Lafon, Matthieu; Berthoz, Alain
2008-04-01
In this article, we present experiments studying path planning under spatial uncertainties. In the main experiment, the participants' task was to navigate the shortest possible path to find an object hidden in one of four places and to bring it to the final destination. The probability of finding the object (probability matrix) was different for each of the four places and varied between conditions. Givensuch uncertainties about the object's location, planning a single path is not sufficient. Participants had to generate multiple consecutive plans (metaplans)--for example: If the object is found in A, proceed to the destination; if the object is not found, proceed to B; and so on. The optimal solution depends on the specific probability matrix. In each condition, participants learned a different probability matrix and were then asked to report the optimal metaplan. Results demonstrate effective integration of the probabilistic information about the object's location during planning. We present a hierarchical planning scheme that could account for participants' behavior, as well as for systematic errors and differences between conditions.
Spreading paths in partially observed social networks
Onnela, Jukka-Pekka
2011-01-01
Understanding how far information, behaviors, or pathogens spread in social networks is an important problem, having implications for both predicting the size of epidemics, as well as for planning effective interventions. There are, however, two main challenges for inferring spreading path lengths in real-world networks. One is the practical difficulty of observing a dynamic process on a network, and the other is the typical constraint of only partially observing a network. Using a static, structurally realistic social network as a platform for simulations, we juxtapose three distinct paths: (1) the stochastic path taken by a simulated spreading process from source to target; (2) the topologically shortest path in the fully observed network, and hence the single most likely stochastic path, between the two nodes; and (3) the topologically shortest path in a partially observed network. In a sampled network, how closely does the partially observed shortest path (3) emulate the unobserved spreading path (1)? Alt...
Time optimal paths for high speed maneuvering
Reister, D.B.; Lenhart, S.M.
1993-01-01
Recent theoretical results have completely solved the problem of determining the minimum length path for a vehicle with a minimum turning radius moving from an initial configuration to a final configuration. Time optimal paths for a constant speed vehicle are a subset of the minimum length paths. This paper uses the Pontryagin maximum principle to find time optimal paths for a constant speed vehicle. The time optimal paths consist of sequences of axes of circles and straight lines. The maximum principle introduces concepts (dual variables, bang-bang solutions, singular solutions, and transversality conditions) that provide important insight into the nature of the time optimal paths. We explore the properties of the optimal paths and present some experimental results for a mobile robot following an optimal path.
Path-based Queries on Trajectory Data
Krogh, Benjamin Bjerre; Pelekis, Nikos; Theodoridis, Yannis
2014-01-01
a specific path by only retrieving data from the first and last edge in the path. To correctly answer strict path queries existing network-constrained trajectory indexes must retrieve data from all edges in the path. An extensive performance study of NETTRA using a very large real-world trajectory data set....... To efficiently support strict path queries, we present a novel NETwork-constrained TRAjectory index (NETTRA). This index enables very efficient retrieval of trajectories that follow a specific path, i.e., strict path queries. NETTRA uses a new path encoding scheme that can determine if a trajectory follows......, consisting of 1.7 million trajectories (941 million GPS records) and a road network with 1.3 million edges, shows a speed-up of two orders of magnitude compared to state-of-the-art trajectory indexes....
Pérez, Alejandro; Tuckerman, Mark E.
2011-08-01
Higher order factorization schemes are developed for path integral molecular dynamics in order to improve the convergence of estimators for physical observables as a function of the Trotter number. The methods are based on the Takahashi-Imada and Susuki decompositions of the Boltzmann operator. The methods introduced improve the averages of the estimators by using the classical forces needed to carry out the dynamics to construct a posteriori weighting factors for standard path integral molecular dynamics. The new approaches are straightforward to implement in existing path integral codes and carry no significant overhead. The Suzuki higher order factorization was also used to improve the end-to-end distance estimator in open path integral molecular dynamics. The new schemes are tested in various model systems, including an ab initio path integral molecular dynamics calculation on the hydrogen molecule and a quantum water model. The proposed algorithms have potential utility for reducing the cost of path integral molecular dynamics calculations of bulk systems.
Multiresolution Path Planning for Mobile Robots,
1985-05-01
8217U’ MULTIRESOLUTION PATH PLANNING * . FOR MOBILE ROBOTS I Subbarao Kambhampati * -- Larry S. Davis Computer Vision Laboratory * Center for Automation...COUWEPARK MARVUM EP Vo Is- .. . .. CAR-TR-127 DAAK70-83-K--0018 CS-TR-1507 MAY 1085 MULTIRESOLUTION PATH PLANNING FOR MOBILE ROBOTS Subbarao Kambhampati...planning is central to mobile * robot applications. Path planning for mobile robots is in many ways different * from the more familiar case of path
Multiple Paths to Encephalization and Technical Civilizations
Schwartzman, David; Middendorf, George
2011-12-01
We propose consideration of at least two possible evolutionary paths for the emergence of intelligent life with the potential for technical civilization. The first is the path via encephalization of homeothermic animals; the second is the path to swarm intelligence of so-called superorganisms, in particular the social insects. The path to each appears to be facilitated by environmental change: homeothermic animals by decreased climatic temperature and for swarm intelligence by increased oxygen levels.
Path-Based Supports for Hypergraphs
Brandes, Ulrik; Cornelsen, Sabine; Pampel, Barbara; Sallaberry, Arnaud
A path-based support of a hypergraph H is a graph with the same vertex set as H in which each hyperedge induces a Hamiltonian subgraph. While it is NP-complete to compute a path-based support with the minimum number of edges or to decide whether there is a planar path-based support, we show that a path-based tree support can be computed in polynomial time if it exists.
Samantha Caputo
2016-01-01
Full Text Available Enantiomerically pure β-aminoalcohols, produced through an organocatalytic Mannich reaction, were subjected to an Ugi multicomponent reaction under classical or Lewis acid-promoted conditions with diastereoselectivities ranging from moderate to good. This approach represents a step-economical path to enantiomerically pure, polyfunctionalized peptidomimetics endowed with three stereogenic centers, allowing the introduction of five diversity inputs.
Mukai, Takahito; Lajoie, Marc J; Englert, Markus; Söll, Dieter
2017-09-08
The genetic code-the language used by cells to translate their genomes into proteins that perform many cellular functions-is highly conserved throughout natural life. Rewriting the genetic code could lead to new biological functions such as expanding protein chemistries with noncanonical amino acids (ncAAs) and genetically isolating synthetic organisms from natural organisms and viruses. It has long been possible to transiently produce proteins bearing ncAAs, but stabilizing an expanded genetic code for sustained function in vivo requires an integrated approach: creating recoded genomes and introducing new translation machinery that function together without compromising viability or clashing with endogenous pathways. In this review, we discuss design considerations and technologies for expanding the genetic code. The knowledge obtained by rewriting the genetic code will deepen our understanding of how genomes are designed and how the canonical genetic code evolved.
Yu, Jiun-Hung
2012-01-01
Polynomial remainder codes are a large class of codes derived from the Chinese remainder theorem that includes Reed-Solomon codes as a special case. In this paper, we revisit these codes and study them more carefully than in previous work. We explicitly allow the code symbols to be polynomials of different degrees, which leads to two different notions of weight and distance. Algebraic decoding is studied in detail. If the moduli are not irreducible, the notion of an error locator polynomial is replaced by an error factor polynomial. We then obtain a collection of gcd-based decoding algorithms, some of which are not quite standard even when specialized to Reed-Solomon codes.
Nourtier-Mazauric, E.
2003-03-15
This thesis presents a thermodynamic and kinetic model of interactions between a fluid and ideal solid solutions represented by several end-members. The reaction between a solid solution and the aqueous solution results from the competition between the stoichiometric dissolution of the initial solid solution and the co-precipitation of the least soluble solid solution in the fluid at considered time. This model was implemented in ARCHIMEDE, a computer code of reactive transport in porous media, then applied to various examples. In the case of binary solid solutions, a graphical method allowed to determine the compositions of the precipitating solid solutions, with the aid of the end-member chemical potentials. The obtained program could be used to notably model the diagenesis of clayey or carbonated oil reservoirs, or the ground pollutant dispersion. (author)
Robust Network Coding in the Presence of Untrusted Nodes
Wang, Da; Kschischang, Frank R
2008-01-01
While network coding can be an efficient means of information dissemination in networks, it is highly susceptible to ``pollution attacks,'' as the injection of even a single erroneous packet has the potential to corrupt each and every packet received by a given destination. Even when suitable error-control coding is applied, an adversary can, in many interesting practical situations, overwhelm the error-correcting capability of the code. To limit the power of potential adversaries, a broadcast-mode transformation is introduced, in which nodes are limited to just a single (broadcast) transmission per generation. Under this broadcast transformation, the multicast capacity of a network is changed (in general reduced) from the number of edge-disjoint paths between source and sink to the number of internally-disjoint paths. Exploiting this fact, we propose a family of networks whose capacity is largely unaffected by a broadcast transformation. This results in a significant achievable transmission rate for such net...
Generating code adapted for interlinking legacy scalar code and extended vector code
Gschwind, Michael K
2013-06-04
Mechanisms for intermixing code are provided. Source code is received for compilation using an extended Application Binary Interface (ABI) that extends a legacy ABI and uses a different register configuration than the legacy ABI. First compiled code is generated based on the source code, the first compiled code comprising code for accommodating the difference in register configurations used by the extended ABI and the legacy ABI. The first compiled code and second compiled code are intermixed to generate intermixed code, the second compiled code being compiled code that uses the legacy ABI. The intermixed code comprises at least one call instruction that is one of a call from the first compiled code to the second compiled code or a call from the second compiled code to the first compiled code. The code for accommodating the difference in register configurations is associated with the at least one call instruction.
Visser, B. [Stork Product Eng., Amsterdam (Netherlands)
1996-09-01
To support the discussion on aeroelastic codes, a description of the code FLEXLAST was given and experiences within benchmarks and measurement programmes were summarized. The code FLEXLAST has been developed since 1982 at Stork Product Engineering (SPE). Since 1992 FLEXLAST has been used by Dutch industries for wind turbine and rotor design. Based on the comparison with measurements, it can be concluded that the main shortcomings of wind turbine modelling lie in the field of aerodynamics, wind field and wake modelling. (au)
Steensig, Jakob; Heinemann, Trine
2015-01-01
We welcome Tanya Stivers’s discussion (Stivers, 2015/this issue) of coding social interaction and find that her descriptions of the processes of coding open up important avenues for discussion, among other things of the precise ad hoc considerations that researchers need to bear in mind, both when....... Instead we propose that the promise of coding-based research lies in its ability to open up new qualitative questions....
Shapiro, Wilbur
1996-01-01
This is an overview of new and updated industrial codes for seal design and testing. GCYLT (gas cylindrical seals -- turbulent), SPIRALI (spiral-groove seals -- incompressible), KTK (knife to knife) Labyrinth Seal Code, and DYSEAL (dynamic seal analysis) are covered. CGYLT uses G-factors for Poiseuille and Couette turbulence coefficients. SPIRALI is updated to include turbulence and inertia, but maintains the narrow groove theory. KTK labyrinth seal code handles straight or stepped seals. And DYSEAL provides dynamics for the seal geometry.
On decoding of multi-level MPSK modulation codes
Lin, Shu; Gupta, Alok Kumar
1990-01-01
The decoding problem of multi-level block modulation codes is investigated. The hardware design of soft-decision Viterbi decoder for some short length 8-PSK block modulation codes is presented. An effective way to reduce the hardware complexity of the decoder by reducing the branch metric and path metric, using a non-uniform floating-point to integer mapping scheme, is proposed and discussed. The simulation results of the design are presented. The multi-stage decoding (MSD) of multi-level modulation codes is also investigated. The cases of soft-decision and hard-decision MSD are considered and their performance are evaluated for several codes of different lengths and different minimum squared Euclidean distances. It is shown that the soft-decision MSD reduces the decoding complexity drastically and it is suboptimum. The hard-decision MSD further simplifies the decoding while still maintaining a reasonable coding gain over the uncoded system, if the component codes are chosen properly. Finally, some basic 3-level 8-PSK modulation codes using BCH codes as component codes are constructed and their coding gains are found for hard decision multistage decoding.
Partial Path Column Generation for the ESPPRC
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...
Multi-level Indoor Path Planning Method
Xiong, Q.; Zhu, Q.; Zlatanova, S.; Du, Z.; Zhang, Y.; Zeng, L.
2015-01-01
Indoor navigation is increasingly widespread in complex indoor environments, and indoor path planning is the most important part of indoor navigation. Path planning generally refers to finding the most suitable path connecting two locations, while avoiding collision with obstacles. However, it is a
A SCALED CENTRAL PATH FOR LINEAR PROGRAMMING
Ya-xiang Yuan
2001-01-01
Interior point methods are very efficient methods for solving large scale linear programming problems. The central path plays a very important role in interior point methods. In this paper we propose a new central path, which scales the variables. Thus it has the advantage of forcing the path to have roughly the same distance from each active constraint boundary near the solution.
Luckow, Kasper Søe; Păsăreanu, Corina
2014-01-01
We describe Symbolic PathFinder v7 in terms of its updated design addressing the changes of Java PathFinder v7 and of its new optimization when computing path conditions. Furthermore, we describe the Symbolic Execution Tree Extension; a newly added feature that allows for outputting the symbolic ...
National Aeronautics and Space Administration — ACCEPT consists of an overall software infrastructure framework and two main software components. The software infrastructure framework consists of code written to...
Waters, Joe
2012-01-01
Find out how to effectively create, use, and track QR codes QR (Quick Response) codes are popping up everywhere, and businesses are reaping the rewards. Get in on the action with the no-nonsense advice in this streamlined, portable guide. You'll find out how to get started, plan your strategy, and actually create the codes. Then you'll learn to link codes to mobile-friendly content, track your results, and develop ways to give your customers value that will keep them coming back. It's all presented in the straightforward style you've come to know and love, with a dash of humor thrown
Reid, R.L.; Barrett, R.J.; Brown, T.G.; Gorker, G.E.; Hooper, R.J.; Kalsi, S.S.; Metzler, D.H.; Peng, Y.K.M.; Roth, K.E.; Spampinato, P.T.
1985-03-01
The FEDC Tokamak Systems Code calculates tokamak performance, cost, and configuration as a function of plasma engineering parameters. This version of the code models experimental tokamaks. It does not currently consider tokamak configurations that generate electrical power or incorporate breeding blankets. The code has a modular (or subroutine) structure to allow independent modeling for each major tokamak component or system. A primary benefit of modularization is that a component module may be updated without disturbing the remainder of the systems code as long as the imput to or output from the module remains unchanged.
Cramer, S.N.
1984-01-01
The MORSE code is a large general-use multigroup Monte Carlo code system. Although no claims can be made regarding its superiority in either theoretical details or Monte Carlo techniques, MORSE has been, since its inception at ORNL in the late 1960s, the most widely used Monte Carlo radiation transport code. The principal reason for this popularity is that MORSE is relatively easy to use, independent of any installation or distribution center, and it can be easily customized to fit almost any specific need. Features of the MORSE code are described.
Network Protection Codes: Providing Self-healing in Autonomic Networks Using Network Coding
Aly, Salah A
2008-01-01
Protecting against link failures in autonomic communication networks is essential to increase robustness, accessibility, and reliability of data transmission. Recently, network coding has been proposed as a solution to provide agile and cost efficient network self-healing and self-protection against link failures, which does not require data rerouting, or packet retransmission. To achieve this, separate paths have to be provisioned to carry encoded packets, hence requiring either the addition of extra links, or reserving some of the resources for this purpose. In this paper we introduce autonomic self-healing and self-protection network strategies based on network coding and reduced capacity, a technique known as \\emph{network protection codes} (NPC). In these strategies, an autonomic communication is able to provide self-protection and self-recovery from various network failures affecting network operations. The techniques improve services and enhance reliability of autonomic communication. In this case port...
Classical and quantum dynamics from classical paths to path integrals
Dittrich, Walter
2016-01-01
Graduate students who want to become familiar with advanced computational strategies in classical and quantum dynamics will find here both the fundamentals of a standard course and a detailed treatment of the time-dependent oscillator, Chern-Simons mechanics, the Maslov anomaly and the Berry phase, to name a few. Well-chosen and detailed examples illustrate the perturbation theory, canonical transformations, the action principle and demonstrate the usage of path integrals. This new edition has been revised and enlarged with chapters on quantum electrodynamics, high energy physics, Green’s functions and strong interaction.
Fang, Yong
2010-01-01
Distributed Arithmetic Coding (DAC) is an effective implementation of Slepian-Wolf coding, especially for short data blocks. To research its properties, the concept of DAC codeword distribution along proper and wrong decoding paths has been introduced. For DAC codeword distribution of equiprobable binary sources along proper decoding paths, the problem was formatted as solving a system of functional equations. However, up to now, only one closed form was obtained at rate 0.5, while in general cases, to find the closed form of DAC codeword distribution still remains a very difficult task. This paper proposes three kinds of approximation methods for DAC codeword distribution of equiprobable binary sources along proper decoding paths: numeric approximation, polynomial approximation, and Gaussian approximation. Firstly, as a general approach, a numeric method is iterated to find the approximation to DAC codeword distribution. Secondly, at rates lower than 0.5, DAC codeword distribution can be well approximated by...
Plummer, L.N.; Parkhurst, D.L.; Fleming, G.W.; Dunkle, S.A.
1988-01-01
The program named PHRQPITZ is a computer code capable of making geochemical calculations in brines and other electrolyte solutions to high concentrations using the Pitzer virial-coefficient approach for activity-coefficient corrections. Reaction-modeling capabilities include calculation of (1) aqueous speciation and mineral-saturation index, (2) mineral solubility, (3) mixing and titration of aqueous solutions, (4) irreversible reactions and mineral water mass transfer, and (5) reaction path. The computed results for each aqueous solution include the osmotic coefficient, water activity , mineral saturation indices, mean activity coefficients, total activity coefficients, and scale-dependent values of pH, individual-ion activities and individual-ion activity coeffients , and scale-dependent values of pH, individual-ion activities and individual-ion activity coefficients. A data base of Pitzer interaction parameters is provided at 25 C for the system: Na-K-Mg-Ca-H-Cl-SO4-OH-HCO3-CO3-CO2-H2O, and extended to include largely untested literature data for Fe(II), Mn(II), Sr, Ba, Li, and Br with provision for calculations at temperatures other than 25C. An extensive literature review of published Pitzer interaction parameters for many inorganic salts is given. Also described is an interactive input code for PHRQPITZ called PITZINPT. (USGS)
Relations between Coherence and Path Information.
Bagan, Emilio; Bergou, János A; Cottrell, Seth S; Hillery, Mark
2016-04-22
We find two relations between coherence and path information in a multipath interferometer. The first builds on earlier results for the two-path interferometer, which used minimum-error state discrimination between detector states to provide the path information. For visibility, which was used in the two-path case, we substitute a recently defined l_{1} measure of quantum coherence. The second is an entropic relation in which the path information is characterized by the mutual information between the detector states and the outcome of the measurement performed on them, and the coherence measure is one based on relative entropy.
Link prediction based on path entropy
Xu, Zhongqi; Yang, Jian
2015-01-01
Information theory has been taken as a prospective tool for quantifying the complexity of complex networks. In this paper, we first study the information entropy or uncertainty of a path using the information theory. Then we apply the path entropy to the link prediction problem in real-world networks. Specifically, we propose a new similarity index, namely Path Entropy (PE) index, which considers the information entropies of shortest paths between node pairs with penalization to long paths. Empirical experiments demonstrate that PE index outperforms the mainstream link predictors.
Strategic Path Reliability in Information Networks
Kannan, Rajgopal; Sarangi, Sudipta; Iyengar, Sundaraja Sitharama
2002-01-01
We consider a model of an information network where nodes can fail and transmission of information is costly. The formation of paths in such networks is modeled as the Nash equilibrium of an N player routing game. The task of obtaining this equilibrium is shown to be NP-Hard. We derive analytical results to identify conditions under which the equilibrium path is congruent to well known paths such as the most reliable or cheapest neighbor path. The issue of characterizing off-equilibrium paths...
Two Generations of Path Dependence in Economics?
Madsen, Mogens Ove
2010-01-01
Even if there is no fully articulated and generally accepted theory of Path Dependence it has eagerly been taken up across a wide range of social sciences – primarily coming from economics. Path Dependence is most of all a metaphor that offers reason to believe, that some political, social...... or economic processes have multiple possible paths of outcomes, rather than a unique path of equilibria. The selection among outcomes may depend on contingent choices or events – outcomes of path-dependent processes require a very relevant study – a perception of history....
A Network Coding Approach to Loss Tomography
Sattari, Pegah; Markopoulou, Athina; Fragouli, Christina;
2013-01-01
Network tomography aims at inferring internal network characteristics based on measurements at the edge of the network. In loss tomography, in particular, the characteristic of interest is the loss rate of individual links. There is a significant body of work dedicated to this problem using...... multicast and/or unicast end-to-end probes. Independently, recent advances in network coding have shown that there are several advantages from allowing intermediate nodes to process and combine, in addition to just forward, packets. In this paper, we pose the problem of loss tomography in networks that have...... and multiple paths between sources and receivers. This work was the first to make the connection between active network tomography and network coding, and thus opened a new research direction....
Sensitivity of Type I X-Ray Bursts to rp-Process Reaction Rates
Amthor, A M; Heger, A; Sakharuk, A; Schatz, H; Smith, K; Galaviz, Daniel; Heger, Alexander; Sakharuk, Alexander; Schatz, Hendrik; Smith, Karl
2006-01-01
First steps have been taken in a more comprehensive study of the dependence of observables in Type I X-ray bursts on uncertain (p,gamma) reaction rates along the rp-process path. We use the multizone hydrodynamics code KEPLER which implicitly couples a full nuclear reaction network of more than 1000 isotopes, as needed, to follow structure and evolution of the X-ray burst layer and its ashes. This allows us to incorporate the full rp-process network, including all relevant nuclear reactions, and individually study changes in the X-ray burst light curves when modifying selected key nuclear reaction rates. In this work we considered all possible proton captures to nuclei with 10 < Z < 28 and N <= Z. When varying individual reaction rates within a symmetric full width uncertainty of a factor of 10000, early results for some rates show changes in the burst light curve as large as 10 percent of peak luminosity. This is very large compared to the current sensitivity of X-ray observations. More precise reac...
Research on universal combinatorial coding.
Lu, Jun; Zhang, Zhuo; Mo, Juan
2014-01-01
The conception of universal combinatorial coding is proposed. Relations exist more or less in many coding methods. It means that a kind of universal coding method is objectively existent. It can be a bridge connecting many coding methods. Universal combinatorial coding is lossless and it is based on the combinatorics theory. The combinational and exhaustive property make it closely related with the existing code methods. Universal combinatorial coding does not depend on the probability statistic characteristic of information source, and it has the characteristics across three coding branches. It has analyzed the relationship between the universal combinatorial coding and the variety of coding method and has researched many applications technologies of this coding method. In addition, the efficiency of universal combinatorial coding is analyzed theoretically. The multicharacteristic and multiapplication of universal combinatorial coding are unique in the existing coding methods. Universal combinatorial coding has theoretical research and practical application value.
Zamani, K.; Bombardelli, F. A.
2013-12-01
ADR equation describes many physical phenomena of interest in the field of water quality in natural streams and groundwater. In many cases such as: density driven flow, multiphase reactive transport, and sediment transport, either one or a number of terms in the ADR equation may become nonlinear. For that reason, numerical tools are the only practical choice to solve these PDEs. All numerical solvers developed for transport equation need to undergo code verification procedure before they are put in to practice. Code verification is a mathematical activity to uncover failures and check for rigorous discretization of PDEs and implementation of initial/boundary conditions. In the context computational PDE verification is not a well-defined procedure on a clear path. Thus, verification tests should be designed and implemented with in-depth knowledge of numerical algorithms and physics of the phenomena as well as mathematical behavior of the solution. Even test results need to be mathematically analyzed to distinguish between an inherent limitation of algorithm and a coding error. Therefore, it is well known that code verification is a state of the art, in which innovative methods and case-based tricks are very common. This study presents full verification of a general transport code. To that end, a complete test suite is designed to probe the ADR solver comprehensively and discover all possible imperfections. In this study we convey our experiences in finding several errors which were not detectable with routine verification techniques. We developed a test suit including hundreds of unit tests and system tests. The test package has gradual increment in complexity such that tests start from simple and increase to the most sophisticated level. Appropriate verification metrics are defined for the required capabilities of the solver as follows: mass conservation, convergence order, capabilities in handling stiff problems, nonnegative concentration, shape preservation, and
Evaluation of guidewire path reproducibility.
Schafer, Sebastian; Hoffmann, Kenneth R; Noël, Peter B; Ionita, Ciprian N; Dmochowski, Jacek
2008-05-01
The number of minimally invasive vascular interventions is increasing. In these interventions, a variety of devices are directed to and placed at the site of intervention. The device used in almost all of these interventions is the guidewire, acting as a monorail for all devices which are delivered to the intervention site. However, even with the guidewire in place, clinicians still experience difficulties during the interventions. As a first step toward understanding these difficulties and facilitating guidewire and device guidance, we have investigated the reproducibility of the final paths of the guidewire in vessel phantom models on different factors: user, materials and geometry. Three vessel phantoms (vessel diameters approximately 4 mm) were constructed having tortuousity similar to the internal carotid artery from silicon tubing and encased in Sylgard elastomer. Several trained users repeatedly passed two guidewires of different flexibility through the phantoms under pulsatile flow conditions. After the guidewire had been placed, rotational c-arm image sequences were acquired (9 in. II mode, 0.185 mm pixel size), and the phantom and guidewire were reconstructed (512(3), 0.288 mm voxel size). The reconstructed volumes were aligned. The centerlines of the guidewire and the phantom vessel were then determined using region-growing techniques. Guidewire paths appear similar across users but not across materials. The average root mean square difference of the repeated placement was 0.17 +/- 0.02 mm (plastic-coated guidewire), 0.73 +/- 0.55 mm (steel guidewire) and 1.15 +/- 0.65 mm (steel versus plastic-coated). For a given guidewire, these results indicate that the guidewire path is relatively reproducible in shape and position.
Attention trees and semantic paths
Giusti, Christian; Pieroni, Goffredo G.; Pieroni, Laura
2007-02-01
In the last few decades several techniques for image content extraction, often based on segmentation, have been proposed. It has been suggested that under the assumption of very general image content, segmentation becomes unstable and classification becomes unreliable. According to recent psychological theories, certain image regions attract the attention of human observers more than others and, generally, the image main meaning appears concentrated in those regions. Initially, regions attracting our attention are perceived as a whole and hypotheses on their content are formulated; successively the components of those regions are carefully analyzed and a more precise interpretation is reached. It is interesting to observe that an image decomposition process performed according to these psychological visual attention theories might present advantages with respect to a traditional segmentation approach. In this paper we propose an automatic procedure generating image decomposition based on the detection of visual attention regions. A new clustering algorithm taking advantage of the Delaunay- Voronoi diagrams for achieving the decomposition target is proposed. By applying that algorithm recursively, starting from the whole image, a transformation of the image into a tree of related meaningful regions is obtained (Attention Tree). Successively, a semantic interpretation of the leaf nodes is carried out by using a structure of Neural Networks (Neural Tree) assisted by a knowledge base (Ontology Net). Starting from leaf nodes, paths toward the root node across the Attention Tree are attempted. The task of the path consists in relating the semantics of each child-parent node pair and, consequently, in merging the corresponding image regions. The relationship detected in this way between two tree nodes generates, as a result, the extension of the interpreted image area through each step of the path. The construction of several Attention Trees has been performed and partial
SC Secretariat
2005-01-01
Please note that the Safety Code A12 (Code A12) entitled "THE SAFETY COMMISSION (SC)" is available on the web at the following url: https://edms.cern.ch/document/479423/LAST_RELEASED Paper copies can also be obtained from the SC Unit Secretariat, e-mail: sc.secretariat@cern.ch SC Secretariat
Million, June
2004-01-01
In this article, the author discusses an e-mail survey of principals from across the country regarding whether or not their school had a formal staff dress code. The results indicate that most did not have a formal dress code, but agreed that professional dress for teachers was not only necessary, but showed respect for the school and had a…
Thieren, Michel; Mauron, Alex
2007-01-01
This month marks sixty years since the Nuremberg code – the basic text of modern medical ethics – was issued. The principles in this code were articulated in the context of the Nuremberg trials in 1947. We would like to use this anniversary to examine its ability to address the ethical challenges of our time.
Pseudonoise code tracking loop
Laflame, D. T. (Inventor)
1980-01-01
A delay-locked loop is presented for tracking a pseudonoise (PN) reference code in an incoming communication signal. The loop is less sensitive to gain imbalances, which can otherwise introduce timing errors in the PN reference code formed by the loop.
Pries-Heje, Jan; Pries-Heje, Lene; Dahlgaard, Bente
2013-01-01
is required. In this paper we present the design of such a new approach, the Scrum Code Camp, which can be used to assess agile team capability in a transparent and consistent way. A design science research approach is used to analyze properties of two instances of the Scrum Code Camp where seven agile teams...
Pries-Heje, Jan; Pries-Heje, Lene; Dahlgaard, Bente
2013-01-01
is required. In this paper we present the design of such a new approach, the Scrum Code Camp, which can be used to assess agile team capability in a transparent and consistent way. A design science research approach is used to analyze properties of two instances of the Scrum Code Camp where seven agile teams...
BIALEK, W; RIEKE, F; VANSTEVENINCK, RRD; WARLAND, D
1991-01-01
Traditional approaches to neural coding characterize the encoding of known stimuli in average neural responses. Organisms face nearly the opposite task - extracting information about an unknown time-dependent stimulus from short segments of a spike train. Here the neural code was characterized from
Soon, Winnie
2014-01-01
, Twitter and Facebook). The focus is not to investigate the functionalities and efficiencies of the code, but to study and interpret the program level of code in order to trace the use of various technological methods such as third-party libraries and platforms’ interfaces. These are important...
Communication path for extreme environments
Jorgensen, Charles C. (Inventor); Betts, Bradley J. (Inventor)
2010-01-01
Methods and systems for using one or more radio frequency identification devices (RFIDs), or other suitable signal transmitters and/or receivers, to provide a sensor information communication path, to provide location and/or spatial orientation information for an emergency service worker (ESW), to provide an ESW escape route, to indicate a direction from an ESW to an ES appliance, to provide updated information on a region or structure that presents an extreme environment (fire, hazardous fluid leak, underwater, nuclear, etc.) in which an ESW works, and to provide accumulated thermal load or thermal breakdown information on one or more locations in the region.
Uncommon paths in quantum physics
Kazakov, Konstantin V
2014-01-01
Quantum mechanics is one of the most fascinating, and at the same time most controversial, branches of contemporary science. Disputes have accompanied this science since its birth and have not ceased to this day. Uncommon Paths in Quantum Physics allows the reader to contemplate deeply some ideas and methods that are seldom met in the contemporary literature. Instead of widespread recipes of mathematical physics, based on the solutions of integro-differential equations, the book follows logical and partly intuitional derivations of non-commutative algebra. Readers can directly penetrate the
Gibbs Ensembles of Nonintersecting Paths
Borodin, Alexei
2008-01-01
We consider a family of determinantal random point processes on the two-dimensional lattice and prove that members of our family can be interpreted as a kind of Gibbs ensembles of nonintersecting paths. Examples include probability measures on lozenge and domino tilings of the plane, some of which are non-translation-invariant. The correlation kernels of our processes can be viewed as extensions of the discrete sine kernel, and we show that the Gibbs property is a consequence of simple linear relations satisfied by these kernels. The processes depend on infinitely many parameters, which are closely related to parametrization of totally positive Toeplitz matrices.
On the path to differentiation
Martinsen, Dorte Sindbjerg; Uygur, Ayca
2014-01-01
by examining the ‘path to differentiation’ within EU working time regulation as it has unfolded over time. It identifies the ‘opt-out’ as a means of differentiation adopted to overcome policy deadlocks within collective decision-making, albeit one with unforeseen consequences. In particular, the contribution...... investigates the causes and effects of differentiation by examining (1) its origin, (2) the ‘logic of variation’ or ‘opt-out spiral’ that spurs differentiation and (3) the implications of differentiation over time. We conclude that differentiation has dynamic and broad consequences that are likely to produce...
Path of Chinese institutional modernization
Sahoo, Ganeswar
2009-01-01
We see the progress today that China has developed a treasure of modernity in terms of its World figure both in economic development and its strong military power with countless path of ups and downs in the past. We are more concerned with the historical study of its institutional modernization than a mere philosophical debate over its development and can discuss its various levels of struggle for ‘Substitute Modernity’2 since mid-19th century(the two opium wars) to till date.
Paths and cycles of hypergraphs
王建方; Tony; T.Lee
1999-01-01
Hypergraphs are the most general structures in discrete mathematics. Acyclic hypergraphs have been proved very useful in relational databases. New systems of axioms for paths, connectivity and cycles of hypergraphs are constructed. The systems suit the structure properties of relational databases. The concepts of pseudo cycles and essential cycles of hypergraphs are introduced. They are relative to each other. Whether a family of cycles of a hypergraph is dependent or independent is defined. An enumeration formula for the maximum number of independent essential cycles of a hypergraph is given.
Physarum Can Compute Shortest Paths
Bonifaci, Vincenzo; Varma, Girish
2011-01-01
A mathematical model has been proposed by biologists to describe the feedback mechanism used by the Physarum Polycephalum slime mold to adapt its tubular channels while foraging two food sources $s_0$ and $s_1$. We give a proof of the fact that, under this model, the mass of the mold will eventually converge to the shortest $s_0$-$s_1$ path of the network that the mold lies on, independently of the structure of the network or of the initial mass distribution. This matches the experimental observations by the biologists and can be seen as an example of a "natural algorithm", that is, an algorithm developed by evolution over millions of years.
Deterministic Circular Self Test Path
WEN Ke; HU Yu; LI Xiaowei
2007-01-01
Circular self test path (CSTP) is an attractive technique for testing digital integrated circuits(IC) in the nanometer era, because it can easily provide at-speed test with small test data volume and short test application time. However, CSTP cannot reliably attain high fault coverage because of difficulty of testing random-pattern-resistant faults. This paper presents a deterministic CSTP (DCSTP) structure that consists of a DCSTP chain and jumping logic, to attain high fault coverage with low area overhead. Experimental results on ISCAS'89 benchmarks show that 100% fault coverage can be obtained with low area overhead and CPU time, especially for large circuits.
The Shortest Path with Intelligent Algorithm
Surachai Panich
2010-01-01
Full Text Available Problem statement: Path planning algorithms need to be developed and implemented in a suitable manner to give better understanding about the intelligent system and also stimulates technological supply to enormous demands in an intelligent vehicle industry. Approach: This study concerned with intelligent path planning using A* search algorithm. Results: This study introduced intelligent path planning with A* search algorithm, which use to generate the most efficient path to goal. The algorithm was tested on simulator. Conclusion: This study is an implementation of a path planning for an intelligent path planning. The implementations are tested and verified with the simulation software. The path planning algorithms were selected for the implementation and to verify them.
Longest-path attacks on complex networks
Pu, Cunlai
2014-01-01
We investigate the longest-path attacks on complex networks. Specifically, we remove approximately the longest simple path from a network iteratively until there are no paths left in the network. We propose two algorithms, the random augmenting approach (RPA) and the Hamilton-path based approach (HPA), for finding the approximately longest simple path in a network. Results demonstrate that steps of longest-path attacks increase with network density linearly for random networks, while exponentially increasing for scale-free networks. The more homogeneous the degree distribution is, the more fragile the network, which is totally different from the previous results of node or edge attacks. HPA is generally more efficient than RPA in the longest-path attacks of complex networks. These findings further help us understand the vulnerability of complex systems, better protect complex systems, and design more tolerant complex systems.
傅育熙
1998-01-01
The paper proposes reaction graphs as graphical representations of computational objects.A reaction graph is a directed graph with all its arrows and some of its nodes labeled.Computations are modled by graph rewriting of a simple nature.The basic rewriting rules embody the essence of both the communications among processes and cut-eliminations in proofs.Calculi of graphs are ideentified to give a formal and algebraic account of reaction graphs in the spirit of process algebra.With the help of the calculi,it is demonstrated that reaction graphs capture many interesting aspects of computations.
Transformation invariant sparse coding
Mørup, Morten; Schmidt, Mikkel Nørgaard
2011-01-01
Sparse coding is a well established principle for unsupervised learning. Traditionally, features are extracted in sparse coding in specific locations, however, often we would prefer invariant representation. This paper introduces a general transformation invariant sparse coding (TISC) model....... The model decomposes images into features invariant to location and general transformation by a set of specified operators as well as a sparse coding matrix indicating where and to what degree in the original image these features are present. The TISC model is in general overcomplete and we therefore invoke...... sparse coding to estimate its parameters. We demonstrate how the model can correctly identify components of non-trivial artificial as well as real image data. Thus, the model is capable of reducing feature redundancies in terms of pre-specified transformations improving the component identification....
1983-01-01
The specification of Software Implemented Fault Tolerance (SIFT) consists of two parts, the specifications of the SIFT models and the specifications of the SIFT PASCAL program which actually implements the SIFT system. The code specifications are the last of a hierarchy of models describing the operation of the SIFT system and are related to the SIFT models as well as the PASCAL program. These Specifications serve to link the SIFT models to the running program. The specifications are very large and detailed and closely follow the form and organization of the PASCAL code. In addition to describing each of the components of the SIFT code, the code specifications describe the assumptions of the upper SIFT models which are required to actually prove that the code will work as specified. These constraints are imposed primarily on the schedule tables.
Andersen, Christian Ulrik
2007-01-01
discusses code as the artist’s material and, further, formulates a critique of Cramer. The seductive magic in computer-generated art does not lie in the magical expression, but nor does it lie in the code/material/text itself. It lies in the nature of code to do something – as if it was magic......Computer art is often associated with computer-generated expressions (digitally manipulated audio/images in music, video, stage design, media facades, etc.). In recent computer art, however, the code-text itself – not the generated output – has become the artwork (Perl Poetry, ASCII Art, obfuscated...... avant-garde’. In line with Cramer, the artists Alex McLean and Adrian Ward (aka Slub) declare: “art-oriented programming needs to acknowledge the conditions of its own making – its poesis.” By analysing the Live Coding performances of Slub (where they program computer music live), the presentation...
Astrophysics Source Code Library
Allen, Alice; Berriman, Bruce; Hanisch, Robert J; Mink, Jessica; Teuben, Peter J
2012-01-01
The Astrophysics Source Code Library (ASCL), founded in 1999, is a free on-line registry for source codes of interest to astronomers and astrophysicists. The library is housed on the discussion forum for Astronomy Picture of the Day (APOD) and can be accessed at http://ascl.net. The ASCL has a comprehensive listing that covers a significant number of the astrophysics source codes used to generate results published in or submitted to refereed journals and continues to grow. The ASCL currently has entries for over 500 codes; its records are citable and are indexed by ADS. The editors of the ASCL and members of its Advisory Committee were on hand at a demonstration table in the ADASS poster room to present the ASCL, accept code submissions, show how the ASCL is starting to be used by the astrophysics community, and take questions on and suggestions for improving the resource.
Master equations and the theory of stochastic path integrals.
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
Master equations and the theory of stochastic path integrals
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
Path of Carbon in Photosynthesis III.
Benson, A. A.; Calvin, M.
1948-06-01
Although the overall reaction of photosynthesis can be specified with some degree of certainty (CO{sub 2} + H{sub 2}O + light {yields} sugars + possibly other reduced substances), the intermediates through which the carbon passes during the course of this reduction have, until now, been largely a matter of conjecture. The availability of isotopic carbon, that is, a method of labeling the carbon dioxide, provides the possibility of some very direct experiments designed to recognize these intermediates and, perhaps, help to understand the complex sequence and interplay of reactions which must constitute the photochemical process itself. The general design of such experiments is an obvious one, namely the exposure of the green plant to radioactive carbon dioxide and light under a variety of conditions and for continually decreasing lengths of time, followed by the identification of the compounds into which the radioactive carbon is incorporated under each condition and time period. From such data it is clear that in principle, at least, it should be possible to establish the sequence of compounds in time through which the carbon passes on its path from carbon dioxide to the final products. In the course of shortening the photosynthetic times, one times, one ultimately arrives at the condition of exposing the plants to the radioactive carbon dioxide with a zero illumination time, that is, in the dark. Actually, in the work the systematic order of events was reversed, and they have begun by studying first the dark fixation and then the shorter photosynthetic times. The results of the beginnings of this sort of a systematic investigation are given in Table I which includes three sets of experiments, namely a dark fixation experiment and two photosynthetic experiments, one of 30 seconds duration and the other of 60 seconds duration.
Roadmap for the Future of Commercial Energy Codes
Rosenberg, Michael I. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Hart, Philip R. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Zhang, Jian [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Athalye, Rahul A. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
2015-01-01
Building energy codes have significantly increased building efficiency over the last 38 years, since the first national energy code was published in 1975. The most commonly used path in energy codes, the prescriptive path, appears to be reaching a point of diminishing returns. The current focus on prescriptive codes has limitations including significant variation in actual energy performance depending on which prescriptive options are chosen, a lack of flexibility for designers and developers, the inability to handle optimization that is specific to building type and use, the inability to account for project-specific energy costs, and the lack of follow-through or accountability after a certificate of occupancy is granted. It is likely that an approach that considers the building as an integrated system will be necessary to achieve the next real gains in building efficiency. This report provides a high-level review of different formats for commercial building energy codes, including prescriptive, prescriptive packages, capacity constrained, outcome based, and predictive performance approaches. This report also explores a next generation commercial energy code approach that places a greater emphasis on performance-based criteria.
Structure-based prediction of protein-folding transition paths
Jacobs, William M
2016-01-01
We propose a general theory to describe the distribution of protein-folding transition paths. We show that transition paths follow a predictable sequence of high-free-energy transient states that are separated by free-energy barriers. Each transient state corresponds to the assembly of one or more discrete, cooperative units, which are determined directly from the native structure. We show that the transition state on a folding pathway is reached when a small number of critical contacts are formed between a specific set of substructures, after which folding proceeds downhill in free energy. This approach suggests a natural resolution for distinguishing parallel folding pathways and provides a simple means to predict the rate-limiting step in a folding reaction. Our theory identifies a common folding mechanism for proteins with diverse native structures and establishes general principles for the self-assembly of polymers with specific interactions.
Neutrino Mean Free Path in Strange Matter at High Temperatures
MA Zhong-Xiang; ZHAO Yong-Heng
2004-01-01
@@ We investigate the condition that the neutrino energies Ev can be considered to be small enough to be neglected in the energy momentum conservation equation the reactions d+ve→u+e- and u+e-→d+ve.It can be simply expressed as Ev＜4αcμe/π,where αc is the strong coupling constant and μe is the electron chemical potential.Then for Ev＜4αcμe/π,we generalize the mean free path for nondegenerate neutrinos given by Iwamoto and obtain aformula that is valid for both nondegenerate and degenerate neutrinos.We also model the mean free path for both nondegenerate and degenerate neutrinos with energies Ev＞4αcμe/π.
P.O. Judt
2015-10-01
Full Text Available In many engineering applications special requirements are directed to a material's fracture behavior and the prediction of crack paths. Especially if the material exhibits anisotropic elastic properties or fracture toughnesses, e.g. in textured or composite materials, the simulation of crack paths is challenging. Here, the application of path independent interaction integrals (I-integrals, J-, L- and M-integrals is beneficial for an accurate crack tip loading analysis. Numerical tools for the calculation of loading quantities using these path-invariant integrals are implemented into the commercial finite element (FE-code ABAQUS. Global approaches of the integrals are convenient considering crack tips approaching other crack faces, internal boundaries or material interfaces. Curved crack faces require special treatment with respect to integration contours. Numerical crack paths are predicted based on FE calculations of the boundary value problem in connection with an intelligent adaptive re-meshing algorithm. Considering fracture toughness anisotropy and accounting for inelastic effects due to small plastic zones in the crack tip region, the numerically predicted crack paths of different types of specimens with material interfaces and internal boundaries are compared to subcritically grown paths obtained from experiments.
Classical and quantum dynamics from classical paths to path integrals
Dittrich, Walter
2017-01-01
Graduate students who wish to become familiar with advanced computational strategies in classical and quantum dynamics will find in this book both the fundamentals of a standard course and a detailed treatment of the time-dependent oscillator, Chern-Simons mechanics, the Maslov anomaly and the Berry phase, to name just a few topics. Well-chosen and detailed examples illustrate perturbation theory, canonical transformations and the action principle, and demonstrate the usage of path integrals. The fifth edition has been revised and enlarged to include chapters on quantum electrodynamics, in particular, Schwinger’s proper time method and the treatment of classical and quantum mechanics with Lie brackets and pseudocanonical transformations. It is shown that operator quantum electrodynamics can be equivalently described with c-numbers, as demonstrated by calculating the propagation function for an electron in a prescribed classical electromagnetic field.
CNC LATHE MACHINE PRODUCING NC CODE BY USING DIALOG METHOD
Yakup TURGUT
2004-03-01
Full Text Available In this study, an NC code generation program utilising Dialog Method was developed for turning centres. Initially, CNC lathes turning methods and tool path development techniques were reviewed briefly. By using geometric definition methods, tool path was generated and CNC part program was developed for FANUC control unit. The developed program made CNC part program generation process easy. The program was developed using BASIC 6.0 programming language while the material and cutting tool database were and supported with the help of ACCESS 7.0.
Embedded foveation image coding.
Wang, Z; Bovik, A C
2001-01-01
The human visual system (HVS) is highly space-variant in sampling, coding, processing, and understanding. The spatial resolution of the HVS is highest around the point of fixation (foveation point) and decreases rapidly with increasing eccentricity. By taking advantage of this fact, it is possible to remove considerable high-frequency information redundancy from the peripheral regions and still reconstruct a perceptually good quality image. Great success has been obtained previously by a class of embedded wavelet image coding algorithms, such as the embedded zerotree wavelet (EZW) and the set partitioning in hierarchical trees (SPIHT) algorithms. Embedded wavelet coding not only provides very good compression performance, but also has the property that the bitstream can be truncated at any point and still be decoded to recreate a reasonably good quality image. In this paper, we propose an embedded foveation image coding (EFIC) algorithm, which orders the encoded bitstream to optimize foveated visual quality at arbitrary bit-rates. A foveation-based image quality metric, namely, foveated wavelet image quality index (FWQI), plays an important role in the EFIC system. We also developed a modified SPIHT algorithm to improve the coding efficiency. Experiments show that EFIC integrates foveation filtering with foveated image coding and demonstrates very good coding performance and scalability in terms of foveated image quality measurement.
2015-01-01
Fulcrum network codes, which are a network coding framework, achieve three objectives: (i) to reduce the overhead per coded packet to almost 1 bit per source packet; (ii) to operate the network using only low field size operations at intermediate nodes, dramatically reducing complexity in the net...... the number of dimensions seen by the network using a linear mapping. Receivers can tradeoff computational effort with network delay, decoding in the high field size, the low field size, or a combination thereof.......Fulcrum network codes, which are a network coding framework, achieve three objectives: (i) to reduce the overhead per coded packet to almost 1 bit per source packet; (ii) to operate the network using only low field size operations at intermediate nodes, dramatically reducing complexity...... in the network; and (iii) to deliver an end-to-end performance that is close to that of a high field size network coding system for high-end receivers while simultaneously catering to low-end ones that can only decode in a lower field size. Sources may encode using a high field size expansion to increase...
Nelson, R.N. (ed.)
1985-05-01
This publication lists all report number codes processed by the Office of Scientific and Technical Information. The report codes are substantially based on the American National Standards Institute, Standard Technical Report Number (STRN)-Format and Creation Z39.23-1983. The Standard Technical Report Number (STRN) provides one of the primary methods of identifying a specific technical report. The STRN consists of two parts: The report code and the sequential number. The report code identifies the issuing organization, a specific program, or a type of document. The sequential number, which is assigned in sequence by each report issuing entity, is not included in this publication. Part I of this compilation is alphabetized by report codes followed by issuing installations. Part II lists the issuing organization followed by the assigned report code(s). In both Parts I and II, the names of issuing organizations appear for the most part in the form used at the time the reports were issued. However, for some of the more prolific installations which have had name changes, all entries have been merged under the current name.
Benchmarking Gas Path Diagnostic Methods: A Public Approach
Simon, Donald L.; Bird, Jeff; Davison, Craig; Volponi, Al; Iverson, R. Eugene
2008-01-01
Recent technology reviews have identified the need for objective assessments of engine health management (EHM) technology. The need is two-fold: technology developers require relevant data and problems to design and validate new algorithms and techniques while engine system integrators and operators need practical tools to direct development and then evaluate the effectiveness of proposed solutions. This paper presents a publicly available gas path diagnostic benchmark problem that has been developed by the Propulsion and Power Systems Panel of The Technical Cooperation Program (TTCP) to help address these needs. The problem is coded in MATLAB (The MathWorks, Inc.) and coupled with a non-linear turbofan engine simulation to produce "snap-shot" measurements, with relevant noise levels, as if collected from a fleet of engines over their lifetime of use. Each engine within the fleet will experience unique operating and deterioration profiles, and may encounter randomly occurring relevant gas path faults including sensor, actuator and component faults. The challenge to the EHM community is to develop gas path diagnostic algorithms to reliably perform fault detection and isolation. An example solution to the benchmark problem is provided along with associated evaluation metrics. A plan is presented to disseminate this benchmark problem to the engine health management technical community and invite technology solutions.
Application of RS Codes in Decoding QR Code
Zhu Suxia(朱素霞); Ji Zhenzhou; Cao Zhiyan
2003-01-01
The QR Code is a 2-dimensional matrix code with high error correction capability. It employs RS codes to generate error correction codewords in encoding and recover errors and damages in decoding. This paper presents several QR Code's virtues, analyzes RS decoding algorithm and gives a software flow chart of decoding the QR Code with RS decoding algorithm.
Evaluation Codes from an Affine Veriety Code Perspective
Geil, Hans Olav
2008-01-01
Evaluation codes (also called order domain codes) are traditionally introduced as generalized one-point geometric Goppa codes. In the present paper we will give a new point of view on evaluation codes by introducing them instead as particular nice examples of affine variety codes. Our study...
Distributed multiple description coding
Bai, Huihui; Zhao, Yao
2011-01-01
This book examines distributed video coding (DVC) and multiple description coding (MDC), two novel techniques designed to address the problems of conventional image and video compression coding. Covering all fundamental concepts and core technologies, the chapters can also be read as independent and self-sufficient, describing each methodology in sufficient detail to enable readers to repeat the corresponding experiments easily. Topics and features: provides a broad overview of DVC and MDC, from the basic principles to the latest research; covers sub-sampling based MDC, quantization based MDC,
2014-01-01
While cracking a code might seem like something few of us would encounter in our daily lives, it is actually far more prevalent than we may realize. Anyone who has had personal information taken because of a hacked email account can understand the need for cryptography and the importance of encryption-essentially the need to code information to keep it safe. This detailed volume examines the logic and science behind various ciphers, their real world uses, how codes can be broken, and the use of technology in this oft-overlooked field.
Li, Songze; Maddah-Ali, Mohammad Ali; Avestimehr, A. Salman
2015-01-01
MapReduce is a commonly used framework for executing data-intensive jobs on distributed server clusters. We introduce a variant implementation of MapReduce, namely "Coded MapReduce", to substantially reduce the inter-server communication load for the shuffling phase of MapReduce, and thus accelerating its execution. The proposed Coded MapReduce exploits the repetitive mapping of data blocks at different servers to create coding opportunities in the shuffling phase to exchange (key,value) pair...
Brehm, Enrico M
2016-01-01
In this work, we introduce classical holographic codes. These can be understood as concatenated probabilistic codes and can be represented as networks uniformly covering hyperbolic space. In particular, classical holographic codes can be interpreted as maps from bulk degrees of freedom to boundary degrees of freedom. Interestingly, they are shown to exhibit features similar to those expected from the AdS/CFT correspondence. Among these are a version of the Ryu-Takayanagi formula and intriguing properties regarding bulk reconstruction and boundary representations of bulk operations. We discuss the relation of our findings with expectations from AdS/CFT and, in particular, with recent results from quantum error correction.
Applying Advanced Neutron Transport Calculations for Improving Fuel Performance Codes
Botazzoli, P.; Luzzi, L. [Politecnico di Milano, Department of Energy, Nuclear Engineering Division - CeSNEF, Milano (Italy); Schubert, A.; Van Uffelen, P. [European Commission, Joint Research Centre, Institute for Transuranium Elements, Karlsruhe (Germany); Haeck, W. [Institute de Radioprotection et de Surete Nucleaire, Fontenay-aux-Roses (France)
2009-06-15
TRANSURANUS is a computer code for the thermal and mechanical analysis of fuel rods in nuclear reactors. As part of the code, the TUBRNP model calculates the local concentration of the actinides (U, Pu, Am, Cm), the main fission products (Xe, Kr, Cs and Nd) and {sup 4}He produced during the irradiation as a function of the radial position across a fuel pellet (radial profiles). These local quantities are required for the determination of the local power density, the local burn-up, and the source term of fission products and other inert gases. In previous works the neutronic code ALEPH has been used to validate the models for the actinides and fission products concentrations in UO{sub 2} fuels. A similar approach has been adopted in the present work for verifying the Helium production. The present paper focuses on the modelling of the Helium production in PWR oxide fuels (MOX and UO{sub 2}). A reliable prediction of the Helium production and release in LWR oxide fuels is of great interest in case of increasing burn-up, linear heat generation rates and Plutonium content. The contribution of the Helium released plays a fundamental role in the gap pressure and subsequently in the mechanical behaviour of the fuel rod, in particular during the storage of the high burn-up spent fuel. Helium is produced in oxide fuels by three main paths: (i) alpha decay of the actinides (the main contribution is due to {sup 242}Cm, {sup 238}Pu and {sup 244}Cm); (ii) (n,{alpha}) reactions; and (iii) ternary fission. In the present work, the contributions due to ternary fission and the (n,{alpha}) reaction on {sup 16}O as well as some refinements in the {sup 241}Am burn-up chain have been included in TUBRNP. The VESTA neutronic code has been used for the validation of the He production model. The generic VESTA Monte Carlo depletion interface developed at IRSN allows us to couple different Monte Carlo codes with a depletion module. It currently allows for combining the ORIGEN 2.2 isotope
Integrated assignment and path planning
Murphey, Robert A.
2005-11-01
A surge of interest in unmanned systems has exposed many new and challenging research problems across many fields of engineering and mathematics. These systems have the potential of transforming our society by replacing dangerous and dirty jobs with networks of moving machines. This vision is fundamentally separate from the modern view of robotics in that sophisticated behavior is realizable not by increasing individual vehicle complexity, but instead through collaborative teaming that relies on collective perception, abstraction, decision making, and manipulation. Obvious examples where collective robotics will make an impact include planetary exploration, space structure assembly, remote and undersea mining, hazardous material handling and clean-up, and search and rescue. Nonetheless, the phenomenon driving this technology trend is the increasing reliance of the US military on unmanned vehicles, specifically, aircraft. Only a few years ago, following years of resistance to the use of unmanned systems, the military and civilian leadership in the United States reversed itself and have recently demonstrated surprisingly broad acceptance of increasingly pervasive use of unmanned platforms in defense surveillance, and even attack. However, as rapidly as unmanned systems have gained acceptance, the defense research community has discovered the technical pitfalls that lie ahead, especially for operating collective groups of unmanned platforms. A great deal of talent and energy has been devoted to solving these technical problems, which tend to fall into two categories: resource allocation of vehicles to objectives, and path planning of vehicle trajectories. An extensive amount of research has been conducted in each direction, yet, surprisingly, very little work has considered the integrated problem of assignment and path planning. This dissertation presents a framework for studying integrated assignment and path planning and then moves on to suggest an exact
Path forward for dosimetry cross sections
Griffin, P.J. [Sandia National Laboratories, Albuquerque, NM 87185-1146 (United States); Peters, C.D. [Sandia Staffing Alliance, Albuquerque, NM 87110 (United States)
2011-07-01
In the 1980's the dosimetry community embraced the need for a high fidelity quantification of uncertainty in nuclear data used for dosimetry applications. This led to the adoption of energy-dependent covariance matrices as the accepted manner of quantifying the uncertainty data. The trend for the dosimetry community to require high fidelity treatment of uncertainty estimates has continued to the current time where requirements on nuclear data are codified in standards such as ASTM E 1018. This paper surveys the current state of the dosimetry cross sections and investigates the quality of the current dosimetry cross section evaluations by examining calculated-to-experimental ratios in neutron benchmark fields. In recent years more nuclear-related technical areas are placing an emphasis on uncertainty quantification. With the availability of model-based cross sections and covariance matrices produced by nuclear data codes, some nuclear-related communities are considering the role these covariance matrices should play. While funding within the dosimetry community for cross section evaluations has been very meager, other areas, such as the solar-related astrophysics community and the US Nuclear Criticality Safety Program, have been supporting research in the area of neutron cross sections. The Cross Section Evaluation Working Group (CSEWG) is responsible for the creation and maintenance of the ENDF/B library which has been the mainstay for the reactor dosimetry community. Given the new trends in cross section evaluations, this paper explores the path forward for the US nuclear reactor dosimetry community and its use of the ENDF/B cross-sections. The major concern is maintenance of the sufficiency and accuracy of the uncertainty estimate when used for dosimetry applications. The two major areas of deficiency in the proposed ENDF/B approach are: 1) the use of unrelated covariance matrices in ENDF/B evaluations and 2) the lack of 'due consideration' of
Method for Veterbi decoding of large constraint length convolutional codes
Hsu, In-Shek; Truong, Trieu-Kie; Reed, Irving S.; Jing, Sun
1988-05-01
A new method of Viterbi decoding of convolutional codes lends itself to a pipline VLSI architecture using a single sequential processor to compute the path metrics in the Viterbi trellis. An array method is used to store the path information for NK intervals where N is a number, and K is constraint length. The selected path at the end of each NK interval is then selected from the last entry in the array. A trace-back method is used for returning to the beginning of the selected path back, i.e., to the first time unit of the interval NK to read out the stored branch metrics of the selected path which correspond to the message bits. The decoding decision made in this way is no longer maximum likelihood, but can be almost as good, provided that constraint length K in not too small. The advantage is that for a long message, it is not necessary to provide a large memory to store the trellis derived information until the end of the message to select the path that is to be decoded; the selection is made at the end of every NK time unit, thus decoding a long message in successive blocks.
Freeman, L.N.; Wilson, R.E. [Oregon State Univ., Dept. of Mechanical Engineering, Corvallis, OR (United States)
1996-09-01
The FAST Code which is capable of determining structural loads on a flexible, teetering, horizontal axis wind turbine is described and comparisons of calculated loads with test data are given at two wind speeds for the ESI-80. The FAST Code models a two-bladed HAWT with degrees of freedom for blade bending, teeter, drive train flexibility, yaw, and windwise and crosswind tower motion. The code allows blade dimensions, stiffnesses, and weights to differ and models tower shadow, wind shear, and turbulence. Additionally, dynamic stall is included as are delta-3 and an underslung rotor. Load comparisons are made with ESI-80 test data in the form of power spectral density, rainflow counting, occurrence histograms, and azimuth averaged bin plots. It is concluded that agreement between the FAST Code and test results is good. (au)
Vermont Center for Geographic Information — (Link to Metadata) A ZIP Code Tabulation Area (ZCTA) is a statistical geographic entity that approximates the delivery area for a U.S. Postal Service five-digit...
2015-01-01
Fulcrum network codes, which are a network coding framework, achieve three objectives: (i) to reduce the overhead per coded packet to almost 1 bit per source packet; (ii) to operate the network using only low field size operations at intermediate nodes, dramatically reducing complexity...... in the network; and (iii) to deliver an end-to-end performance that is close to that of a high field size network coding system for high-end receivers while simultaneously catering to low-end ones that can only decode in a lower field size. Sources may encode using a high field size expansion to increase...... the number of dimensions seen by the network using a linear mapping. Receivers can tradeoff computational effort with network delay, decoding in the high field size, the low field size, or a combination thereof....
Leslie Hawthorn
2008-01-01
This article examines the Google Summer of Code (GSoC) program, the world's first global initiative to introduce College and University students to free/libre open source software (F/LOSS) development...
Reshmi Banerjee
2015-06-01
Full Text Available A building code, or building control, is a set of rules that specify the minimum standards for constructed objects such as buildings and non building structures. The main purpose of building codes are to protect public health, safety and general welfare as they relate to the construction and occupancy of buildings and structures. The building code becomes law of a particular jurisdiction when formally enacted by the appropriate governmental or private authority. Building codes are generally intended to be applied by architects, engineers, constructors and regulators but are also used for various purposes by safety inspectors, environmental scientists, real estate developers, subcontractors, manufacturers of building products and materials, insurance companies, facility managers, tenants and others.
Anderson, John B
2017-01-01
Bandwidth Efficient Coding addresses the major challenge in communication engineering today: how to communicate more bits of information in the same radio spectrum. Energy and bandwidth are needed to transmit bits, and bandwidth affects capacity the most. Methods have been developed that are ten times as energy efficient at a given bandwidth consumption as simple methods. These employ signals with very complex patterns and are called "coding" solutions. The book begins with classical theory before introducing new techniques that combine older methods of error correction coding and radio transmission in order to create narrowband methods that are as efficient in both spectrum and energy as nature allows. Other topics covered include modulation techniques such as CPM, coded QAM and pulse design.
Paolini, Enrico; Stefanovic, Cedomir; Liva, Gianluigi
2015-01-01
, in which the structure of the access protocol can be mapped to a structure of an erasure-correcting code defined on graph. This opens the possibility to use coding theory and tools for designing efficient random access protocols, offering markedly better performance than ALOHA. Several instances of coded......The rise of machine-to-machine communications has rekindled the interest in random access protocols as a support for a massive number of uncoordinatedly transmitting devices. The legacy ALOHA approach is developed under a collision model, where slots containing collided packets are considered...... as waste. However, if the common receiver (e.g., base station) is capable to store the collision slots and use them in a transmission recovery process based on successive interference cancellation, the design space for access protocols is radically expanded. We present the paradigm of coded random access...
Photonuclear reactions on titanium isotopes
Belyshev, S. S. [Moscow State University (Russian Federation); Dzhilavyan, L. Z. [Russian Academy of Sciences, Institute for Nuclear Research (Russian Federation); Ishkhanov, B. S.; Kapitonov, I. M. [Moscow State University (Russian Federation); Kuznetsov, A. A., E-mail: kuznets@depni.sinp.msu.ru; Orlin, V. N.; Stopani, K. A. [Moscow State University, Skobeltsyn Institute of Nuclear Physics (Russian Federation)
2015-03-15
The photodisintegration of titanium isotopes in the giant-dipole-resonance energy region is studied by the photon-activation method. Bremsstrahlung photons whose spectrum has the endpoint energy of 55 MeV is used. The yields and integrated cross sections are determined for photoproton reactions on the titanium isotopes {sup 47,48,49,50}Ti. The respective experimental results are compared with their counterparts calculated on the basis of the TALYS code and a combined photonucleon-reaction model. The TALYS code disregards the isospin structure of the giant dipole resonance and is therefore unable to describe the yield of photoproton reactions on the heavy titanium isotopes {sup 49,50}Ti.
Extracting Critical Path Graphs from MPI Applications
Schulz, M
2005-07-27
The critical path is one of the fundamental runtime characteristics of a parallel program. It identifies the longest execution sequence without wait delays. In other words, the critical path is the global execution path that inflicts wait operations on other nodes without itself being stalled. Hence, it dictates the overall runtime and knowing it is important to understand an application's runtime and message behavior and to target optimizations. We have developed a toolset that identifies the critical path of MPI applications, extracts it, and then produces a graphical representation of the corresponding program execution graph to visualize it. To implement this, we intercept all MPI library calls, use the information to build the relevant subset of the execution graph, and then extract the critical path from there. We have applied our technique to several scientific benchmarks and successfully produced critical path diagrams for applications running on up to 128 processors.
Strategic Team AI Path Plans: Probabilistic Pathfinding
Tng C. H. John
2008-01-01
Full Text Available This paper proposes a novel method to generate strategic team AI pathfinding plans for computer games and simulations using probabilistic pathfinding. This method is inspired by genetic algorithms (Russell and Norvig, 2002, in that, a fitness function is used to test the quality of the path plans. The method generates high-quality path plans by eliminating the low-quality ones. The path plans are generated by probabilistic pathfinding, and the elimination is done by a fitness test of the path plans. This path plan generation method has the ability to generate variation or different high-quality paths, which is desired for games to increase replay values. This work is an extension of our earlier work on team AI: probabilistic pathfinding (John et al., 2006. We explore ways to combine probabilistic pathfinding and genetic algorithm to create a new method to generate strategic team AI pathfinding plans.
Path modeling and process control
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...... 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.......Many production processes are carried out in stages. At the end of each stage, the production engineer can analyze the intermediate results and correct process parameters (variables) of the next stage. Both analysis of the process and correction to process parameters at next stage should...
The Logic Behind Feynman's Paths
García Álvarez, Edgardo T.
The classical notions of continuity and mechanical causality are left in order to reformulate the Quantum Theory starting from two principles: (I) the intrinsic randomness of quantum process at microphysical level, (II) the projective representations of symmetries of the system. The second principle determines the geometry and then a new logic for describing the history of events (Feynman's paths) that modifies the rules of classical probabilistic calculus. The notion of classical trajectory is replaced by a history of spontaneous, random and discontinuous events. So the theory is reduced to determining the probability distribution for such histories accordingly with the symmetries of the system. The representation of the logic in terms of amplitudes leads to Feynman rules and, alternatively, its representation in terms of projectors results in the Schwinger trace formula.
Innovation paths in wind power
Lema, Rasmus; Nordensvärd, Johan; Urban, Frauke
Denmark and Germany both make substantial investments in low carbon innovation, not least in the wind power sector. These investments in wind energy are driven by the twin objectives of reducing carbon emissions and building up international competitive advantage. Support for wind power dates back...... between Denmark and Germany when it comes to innovation pathways, both in technological and organisational innovation. In turbine technology, the similarities are the constant increase in turbine size and quality. The key difference to be found is the relative importance of different turbine designs....... The ‘Danish Design’ remains the global standard. The direct drive design, while uncommon in Denmark, dominates the German installation base. Direct drive technology has thus emerged as a distinctly German design and sub-trajectory within the overall technological innovation path. When it comes to organising...
Mahdaviani, Kaveh; Tellambura, Chintha
2011-01-01
In this paper, an extension of raptor codes is introduced which keeps all the desirable properties of raptor codes, including the linear complexity of encoding and decoding per information bit, unchanged. The new design, however, improves the performance in terms of the reception rate. Our simulations show a 10% reduction in the needed overhead at the benchmark block length of 64,520 bits and with the same complexity per information bit.
Design of active N-path filters
Darvishi, Milad; Zee, van der Ronan; Nauta, Bram
2013-01-01
A design methodology for synthesis of active N-path bandpass filters is introduced. Based on this methodology, a 0.1-to-1.2 GHz tunable 6th-order N-path channel-select filter in 65 nm LP CMOS is introduced. It is based on coupling N-path filters with gyrators, achieving a “flat” passband shape and h
Path Planning Control for Mobile Robot
Amenah A.H. Salih
2011-01-01
Full Text Available Autonomous motion planning is important area of robotics research. This type of planning relieves human operator from tedious job of motion planning. This reduces the possibility of human error and increase efficiency of whole process. This research presents a new algorithm to plan path for autonomous mobile robot based on image processing techniques by using wireless camera that provides the desired image for the unknown environment . The proposed algorithm is applied on this image to obtain a optimal path for the robot. It is based on the observation and analysis of the obstacles that lying in the straight path between the start and the goal point by detecting these obstacles, analyzing and studying their shapes, positions and points of intersection with the straight path to find the nearly optimal path which connects the start and the goal point.This work has theoretical part and experimental part. The theoretical part includes building a MATLAB program which is applied to environment image to find the nearly optimal path .MATLAB - C++.NET interface is accomplished then to supply the path information for C++.NET program which is done for programming the pioneer mobile robot to achieve the desired path. The experimental part includes using wireless camera that takes an image for the environment and send it to the computer which processes this image and sends ( by wireless connection the resulted path information to robot which programmed in C++.NET program to walk according to this path.So, the overall system can be represented by:Wireless camera computer wireless connection for the mobile robot .The experimental work including some experiments shows that the developed mobile robot (pioneer p3-dx travels successfully from the start point and reach the goal point across the optimal path (according to time and power which is obtained as result of the proposed path planning algorithm introduced in this paper.
Yang, Qianli; Pitkow, Xaq
2015-03-01
Most interesting natural sensory stimuli are encoded in the brain in a form that can only be decoded nonlinearly. But despite being a core function of the brain, nonlinear population codes are rarely studied and poorly understood. Interestingly, the few existing models of nonlinear codes are inconsistent with known architectural features of the brain. In particular, these codes have information content that scales with the size of the cortical population, even if that violates the data processing inequality by exceeding the amount of information entering the sensory system. Here we provide a valid theory of nonlinear population codes by generalizing recent work on information-limiting correlations in linear population codes. Although these generalized, nonlinear information-limiting correlations bound the performance of any decoder, they also make decoding more robust to suboptimal computation, allowing many suboptimal decoders to achieve nearly the same efficiency as an optimal decoder. Although these correlations are extremely difficult to measure directly, particularly for nonlinear codes, we provide a simple, practical test by which one can use choice-related activity in small populations of neurons to determine whether decoding is suboptimal or optimal and limited by correlated noise. We conclude by describing an example computation in the vestibular system where this theory applies. QY and XP was supported by a grant from the McNair foundation.
Barbarien, Joeri; Munteanu, Adrian; Verdicchio, Fabio; Andreopoulos, Yiannis; Cornelis, Jan P.; Schelkens, Peter
2004-11-01
Modern video coding applications require transmission of video data over variable-bandwidth channels to a variety of terminals with different screen resolutions and available computational power. Scalable video coding is needed to optimally support these applications. Recently proposed wavelet-based video codecs employing spatial domain motion compensated temporal filtering (SDMCTF) provide quality, resolution and frame-rate scalability while delivering compression performance comparable to that of the state-of-the-art non-scalable H.264-codec. These codecs require scalable coding of the motion vectors in order to support a large range of bit-rates with optimal compression efficiency. Scalable motion vector coding algorithms based on the integer wavelet transform followed by embedded coding of the wavelet coefficients were recently proposed. In this paper, a new and fundamentally different scalable motion vector codec (MVC) using median-based motion vector prediction is proposed. Extensive experimental results demonstrate that the proposed MVC systematically outperforms the wavelet-based state-of-the-art solutions. To be able to take advantage of the proposed scalable MVC, a rate allocation mechanism capable of optimally dividing the available rate among texture and motion information is required. Two rate allocation strategies are proposed and compared. The proposed MVC and rate allocation schemes are incorporated into an SDMCTF-based video codec and the benefits of scalable motion vector coding are experimentally demonstrated.
Wu, Yingquan
2008-01-01
The paper has a threefold purpose. The first purpose is to present an explicit description of expanded cyclic codes defined in $\\GF(q^m)$. The proposed explicit construction of expanded generator matrix and expanded parity check matrix maintains the symbol-wise algebraic structure and thus keeps many important original characteristics. The second purpose of this paper is to identify a class of constant-weight cyclic codes. Specifically, we show that a well-known class of $q$-ary BCH codes excluding the all-zero codeword are constant-weight cyclic codes. Moreover, we show this class of codes achieve the Plotkin bound. The last purpose of the paper is to characterize expanded cyclic codes utilizing the proposed expanded generator matrix and parity check matrix. We analyze the properties of component codewords of a codeword and particularly establish the precise conditions under which a codeword can be represented by a subbasis. With the new insights, we present an improved lower bound on the minimum distance of...
A note on the path interval distance.
Coons, Jane Ivy; Rusinko, Joseph
2016-06-01
The path interval distance accounts for global congruence between locally incongruent trees. We show that the path interval distance provides a lower bound for the nearest neighbor interchange distance. In contrast to the Robinson-Foulds distance, random pairs of trees are unlikely to be maximally distant from one another under the path interval distance. These features indicate that the path interval distance should play a role in phylogenomics where the comparison of trees on a fixed set of taxa is becoming increasingly important.
Continuous-Discrete Path Integral Filtering
Bhashyam Balaji
2009-08-01
Full Text Available A summary of the relationship between the Langevin equation, Fokker-Planck-Kolmogorov forward equation (FPKfe and the Feynman path integral descriptions of stochastic processes relevant for the solution of the continuous-discrete filtering problem is provided in this paper. The practical utility of the path integral formula is demonstrated via some nontrivial examples. Specifically, it is shown that the simplest approximation of the path integral formula for the fundamental solution of the FPKfe can be applied to solve nonlinear continuous-discrete filtering problems quite accurately. The Dirac-Feynman path integral filtering algorithm is quite simple, and is suitable for real-time implementation.
Cooperative path planning of unmanned aerial vehicles
Tsourdos, Antonios; Shanmugavel, Madhavan
2010-01-01
An invaluable addition to the literature on UAV guidance and cooperative control, Cooperative Path Planning of Unmanned Aerial Vehicles is a dedicated, practical guide to computational path planning for UAVs. One of the key issues facing future development of UAVs is path planning: it is vital that swarm UAVs/ MAVs can cooperate together in a coordinated manner, obeying a pre-planned course but able to react to their environment by communicating and cooperating. An optimized path is necessary in order to ensure a UAV completes its mission efficiently, safely, and successfully.
Langevin equation path integral ground state.
Constable, Steve; Schmidt, Matthew; Ing, Christopher; Zeng, Tao; Roy, Pierre-Nicholas
2013-08-15
We propose a Langevin equation path integral ground state (LePIGS) approach for the calculation of ground state (zero temperature) properties of molecular systems. The approach is based on a modification of the finite temperature path integral Langevin equation (PILE) method (J. Chem. Phys. 2010, 133, 124104) to the case of open Feynman paths. Such open paths are necessary for a ground state formulation. We illustrate the applicability of the method using model systems and the weakly bound water-parahydrogen dimer. We show that the method can lead to converged zero point energies and structural properties.
Techniques and applications of path integration
Schulman, L S
2005-01-01
A book of techniques and applications, this text defines the path integral and illustrates its uses by example. It is suitable for advanced undergraduates and graduate students in physics; its sole prerequisite is a first course in quantum mechanics. For applications requiring specialized knowledge, the author supplies background material.The first part of the book develops the techniques of path integration. Topics include probability amplitudes for paths and the correspondence limit for the path integral; vector potentials; the Ito integral and gauge transformations; free particle and quadra
A Networks Approach to Modeling Enzymatic Reactions.
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.
Heuristics-Guided Exploration of Reaction Mechanisms
Bergeler, Maike; Proppe, Jonny; Reiher, Markus
2015-01-01
For the investigation of chemical reaction networks, the efficient and accurate determination of all relevant intermediates and elementary reactions is inevitable. The complexity of such a network may grow rapidly, in particular if reactive species are involved that might cause a myriad of side reactions. Without automation, a complete investigation of complex reaction mechanisms is tedious and possibly unfeasible. Therefore, only the expected dominant reaction paths of a chemical reaction network (e.g., a catalytic cycle or an enzymatic cascade) are usually explored in practice. Here, we present a computational protocol that constructs such networks in a parallelized and automated manner. Molecular structures of reactive complexes are generated based on heuristic rules and subsequently optimized by electronic-structure methods. Pairs of reactive complexes related by an elementary reaction are then automatically detected and subjected to an automated search for the connecting transition state. The results are...
Non-Binary Polar Codes using Reed-Solomon Codes and Algebraic Geometry Codes
Mori, Ryuhei
2010-01-01
Polar codes, introduced by Arikan, achieve symmetric capacity of any discrete memoryless channels under low encoding and decoding complexity. Recently, non-binary polar codes have been investigated. In this paper, we calculate error probability of non-binary polar codes constructed on the basis of Reed-Solomon matrices by numerical simulations. It is confirmed that 4-ary polar codes have significantly better performance than binary polar codes on binary-input AWGN channel. We also discuss an interpretation of polar codes in terms of algebraic geometry codes, and further show that polar codes using Hermitian codes have asymptotically good performance.
1993-07-26
vitk - stoichiometric coefficient for species i appearing as a product in the kth reaction; ) -- velume fracti3n; a - material density. Subscripts...8217Reaction Propulsion by Intermit- of the Nonsteady Thrust Produced by Intermittent tent Detonative Combustion,’ Ministry of Supply, Pressure Rise in a...Intermittent 5. Hoffmann, N.. "Reaction Propulsion by Intermit- Pressure Rise in a Diverging Channel," ASME FED tent Detonative Combustion," Ministry of
Roadmap for the Future of Commercial Energy Codes
Rosenberg, Michael I.; Hart, Philip R.; Zhang, Jian; Athalye, Rahul A.
2015-01-26
Building energy codes have significantly increased building efficiency over the last 38 years, since the first national energy code was published in 1975. The most commonly used path in energy codes, the prescriptive path, appears to be reaching a point of diminishing returns. The current focus on prescriptive codes has limitations including significant variation in actual energy performance depending on which prescriptive options are chosen, a lack of flexibility for designers and developers, the inability to handle optimization that is specific to building type and use, the inability to account for project-specific energy costs, and the lack of follow-through or accountability after a certificate of occupancy is granted. It is likely that an approach that considers the building as an integrated system will be necessary to achieve the next real gains in building efficiency. This report provides a high-level review of different formats for commercial building energy codes, including prescriptive, prescriptive packages, capacity constrained, outcome based, and predictive performance approaches. This report also explores a next generation commercial energy code approach that places a greater emphasis on performance-based criteria. For commercial building energy codes to continue to progress as they have over the last 40 years, the next generation of building codes will need to provide a path that is led by energy performance, ensuring a measurable trajectory toward net zero energy buildings. This report outlines a vision to serve as a roadmap for future commercial code development. That vision is based on code development being led by a specific approach to predictive energy performance combined with building-specific prescriptive packages that are designed both to be cost-effective and to achieve a desired level of performance. Compliance with this new approach can be achieved by either meeting the performance target, as demonstrated by whole building energy
Multiband Asymmetric Transmission of Airborne Sound by Coded Metasurfaces
Xie, Boyang; Cheng, Hua; Tang, Kun; Liu, Zhengyou; Chen, Shuqi; Tian, Jianguo
2017-02-01
We present the design, characterization, and theoretical and experimental demonstration of multiband asymmetric transmission of airborne sound using an ultrathin coded metasurface formed by an alternating arrangement of the coding elements 0 and 1. The asymmetric transmission effect can be easily controlled to selectively achieve off and on by coding different patterns. Both frequency- and angle-selective transmission is discussed. The proposed multiband asymmetric transmission stems from the constructive and destructive interferences of acoustic-wave coupling between the coded elements. The experimental results are in relative agreement with numerical simulations. This work opens an alternative path for ultrathin acoustic-device design and shows promise for application in acoustic rectification and noise control.
Code-modulated interferometric imaging system using phased arrays
Chauhan, Vikas; Greene, Kevin; Floyd, Brian
2016-05-01
Millimeter-wave (mm-wave) imaging provides compelling capabilities for security screening, navigation, and bio- medical applications. Traditional scanned or focal-plane mm-wave imagers are bulky and costly. In contrast, phased-array hardware developed for mass-market wireless communications and automotive radar promise to be extremely low cost. In this work, we present techniques which can allow low-cost phased-array receivers to be reconfigured or re-purposed as interferometric imagers, removing the need for custom hardware and thereby reducing cost. Since traditional phased arrays power combine incoming signals prior to digitization, orthogonal code-modulation is applied to each incoming signal using phase shifters within each front-end and two-bit codes. These code-modulated signals can then be combined and processed coherently through a shared hardware path. Once digitized, visibility functions can be recovered through squaring and code-demultiplexing operations. Pro- vided that codes are selected such that the product of two orthogonal codes is a third unique and orthogonal code, it is possible to demultiplex complex visibility functions directly. As such, the proposed system modulates incoming signals but demodulates desired correlations. In this work, we present the operation of the system, a validation of its operation using behavioral models of a traditional phased array, and a benchmarking of the code-modulated interferometer against traditional interferometer and focal-plane arrays.
Preserving Envelope Efficiency in Performance Based Code Compliance
Thornton, Brian A. [Thornton Energy Consulting (United States); Sullivan, Greg P. [Efficiency Solutions (United States); Rosenberg, Michael I. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Baechler, Michael C. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
2015-06-20
The City of Seattle 2012 Energy Code (Seattle 2014), one of the most progressive in the country, is under revision for its 2015 edition. Additionally, city personnel participate in the development of the next generation of the Washington State Energy Code and the International Energy Code. Seattle has pledged carbon neutrality by 2050 including buildings, transportation and other sectors. The United States Department of Energy (DOE), through Pacific Northwest National Laboratory (PNNL) provided technical assistance to Seattle in order to understand the implications of one potential direction for its code development, limiting trade-offs of long-lived building envelope components less stringent than the prescriptive code envelope requirements by using better-than-code but shorter-lived lighting and heating, ventilation, and air-conditioning (HVAC) components through the total building performance modeled energy compliance path. Weaker building envelopes can permanently limit building energy performance even as lighting and HVAC components are upgraded over time, because retrofitting the envelope is less likely and more expensive. Weaker building envelopes may also increase the required size, cost and complexity of HVAC systems and may adversely affect occupant comfort. This report presents the results of this technical assistance. The use of modeled energy code compliance to trade-off envelope components with shorter-lived building components is not unique to Seattle and the lessons and possible solutions described in this report have implications for other jurisdictions and energy codes.
Distributed Video Coding: Iterative Improvements
Luong, Huynh Van
Nowadays, emerging applications such as wireless visual sensor networks and wireless video surveillance are requiring lightweight video encoding with high coding efficiency and error-resilience. Distributed Video Coding (DVC) is a new coding paradigm which exploits the source statistics...
Polynomial weights and code constructions
Massey, J; Costello, D; Justesen, Jørn
1973-01-01
polynomial included. This fundamental property is then used as the key to a variety of code constructions including 1) a simplified derivation of the binary Reed-Muller codes and, for any primepgreater than 2, a new extensive class ofp-ary "Reed-Muller codes," 2) a new class of "repeated-root" cyclic codes...... that are subcodes of the binary Reed-Muller codes and can be very simply instrumented, 3) a new class of constacyclic codes that are subcodes of thep-ary "Reed-Muller codes," 4) two new classes of binary convolutional codes with large "free distance" derived from known binary cyclic codes, 5) two new classes...... of long constraint length binary convolutional codes derived from2^r-ary Reed-Solomon codes, and 6) a new class ofq-ary "repeated-root" constacyclic codes with an algebraic decoding algorithm....
Metalloprotein design using genetic code expansion.
Hu, Cheng; Chan, Sunney I; Sawyer, Elizabeth B; Yu, Yang; Wang, Jiangyun
2014-09-21
More than one third of all proteins are metalloproteins. They catalyze important reactions such as photosynthesis, nitrogen fixation and CO2 reduction. Metalloproteins such as the olfactory receptors also serve as highly elaborate sensors. Here we review recent developments in functional metalloprotein design using the genetic code expansion approach. We show that, through the site-specific incorporation of metal-chelating unnatural amino acids (UAAs), proton and electron transfer mediators, and UAAs bearing bioorthogonal reaction groups, small soluble proteins can recapitulate and expand the important functions of complex metalloproteins. Further developments along this route may result in cell factories and live-cell sensors with unprecedented efficiency and selectivity.
Biogeochemical Transport and Reaction Model (BeTR) v1
2016-04-18
The Biogeochemical Transport and Reaction Model (BeTR) is a F90 code that enables reactive transport modeling in land modules of earth system models (e.g. CESM, ACME). The code adopts the Objective-Oriented-Design, and allows users to plug in their own biogeochemical (BGC) formulations/codes, and compare them to other existing BGC codes in those ESMs. The code takes information of soil physics variables, such as variables, such as temperature, moisture, soil density profile; water flow, etc., from a land model to track the movement of different chemicals in presence of biogeochemical reactions.
Kinetic modeling of reactions in Foods
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 effec
Product Codes for Optical Communication
Andersen, Jakob Dahl
2002-01-01
Many optical communicaton systems might benefit from forward-error-correction. We present a hard-decision decoding algorithm for the "Block Turbo Codes", suitable for optical communication, which makes this coding-scheme an alternative to Reed-Solomon codes.......Many optical communicaton systems might benefit from forward-error-correction. We present a hard-decision decoding algorithm for the "Block Turbo Codes", suitable for optical communication, which makes this coding-scheme an alternative to Reed-Solomon codes....
Rumen Daskalov
2017-07-01
Full Text Available Let an $[n,k,d]_q$ code be a linear code of length $n$, dimension $k$ and minimum Hamming distance $d$ over $GF(q$. One of the most important problems in coding theory is to construct codes with optimal minimum distances. In this paper 22 new ternary linear codes are presented. Two of them are optimal. All new codes improve the respective lower bounds in [11].
Algebraic geometric codes with applications
CHEN Hao
2007-01-01
The theory of linear error-correcting codes from algebraic geomet-ric curves (algebraic geometric (AG) codes or geometric Goppa codes) has been well-developed since the work of Goppa and Tsfasman, Vladut, and Zink in 1981-1982. In this paper we introduce to readers some recent progress in algebraic geometric codes and their applications in quantum error-correcting codes, secure multi-party computation and the construction of good binary codes.
First steps towards a validation of the new burnup and depletion code TNT
Herber, S.C.; Allelein, H.J. [RWTH Aachen (Germany). Inst. for Reactor Safety and Reactor Technology; Research Center Juelich (Germany). Inst. for Energy and Climate Research - Nuclear Waste Disposal and Reactor Safety (IEK-6); Friege, N. [RWTH Aachen (Germany). Inst. for Reactor Safety and Reactor Technology; Kasselmann, S. [Research Center Juelich (Germany). Inst. for Energy and Climate Research - Nuclear Waste Disposal and Reactor Safety (IEK-6)
2012-11-01
In the frame of the fusion of the core design calculation capabilities, represented by V.S.O.P., and the accident calculation capabilities, represented by MGT(-3D), the successor of the TINTE code, difficulties were observed in defining an interface between a program backbone and the ORIGEN code respectively the ORIGENJUEL code. The estimation of the effort of refactoring the ORIGEN code or to write a new burnup code from scratch, led to the decision that it would be more efficient writing a new code, which could benefit from existing programming and software engineering tools from the computer code side and which can use the latest knowledge of nuclear reactions, e.g. consider all documented reaction channels. Therefore a new code with an object-oriented approach was developed at IEK-6. Object-oriented programming is currently state of the art and provides mostly an improved extensibility and maintainability. The new code was named TNT which stands for Topological Nuclide Transformation, since the code makes use of the real topology of the nuclear reactions. Here we want to present some first validation results from code to code benchmarks with the codes ORIGEN V2.2 and FISPACT2005 and whenever possible analytical results also used for the comparison. The 2 reference codes were chosen due to their high reputation in the field of fission reactor analysis (ORIGEN) and fusion facilities (FISPACT). (orig.)
Optical coding theory with Prime
Kwong, Wing C
2013-01-01
Although several books cover the coding theory of wireless communications and the hardware technologies and coding techniques of optical CDMA, no book has been specifically dedicated to optical coding theory-until now. Written by renowned authorities in the field, Optical Coding Theory with Prime gathers together in one volume the fundamentals and developments of optical coding theory, with a focus on families of prime codes, supplemented with several families of non-prime codes. The book also explores potential applications to coding-based optical systems and networks. Learn How to Construct
Algebraic and stochastic coding theory
Kythe, Dave K
2012-01-01
Using a simple yet rigorous approach, Algebraic and Stochastic Coding Theory makes the subject of coding theory easy to understand for readers with a thorough knowledge of digital arithmetic, Boolean and modern algebra, and probability theory. It explains the underlying principles of coding theory and offers a clear, detailed description of each code. More advanced readers will appreciate its coverage of recent developments in coding theory and stochastic processes. After a brief review of coding history and Boolean algebra, the book introduces linear codes, including Hamming and Golay codes.
Interleaved Convolutional Code and Its Viterbi Decoder Architecture
Jun Jin Kong
2003-12-01
Full Text Available We propose an area-efficient high-speed interleaved Viterbi decoder architecture, which is based on the state-parallel architecture with register exchange path memory structure, for interleaved convolutional code. The state-parallel architecture uses as many add-compare-select (ACS units as the number of trellis states. By replacing each delay (or storage element in state metrics memory (or path metrics memory and path memory (or survival memory with I delays, interleaved Viterbi decoder is obtained where I is the interleaving degree. The decoding speed of this decoder architecture is as fast as the operating clock speed. The latency of proposed interleaved Viterbi decoder is Ã‚Â“decoding depth (DD ÃƒÂ— interleaving degree (I+Ã¢Â€Â‰extra delaysÃ¢Â€Â‰(A,Ã‚Â” which increases linearly with the interleaving degree I.