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Sample records for incremental reaction modeling

  1. Massive sulfide deposits and hydrothermal solutions: incremental reaction modeling of mineral precipitation and sulfur isotopic evolution

    SciTech Connect

    Janecky, D.R.

    1986-01-01

    Incremental reaction path modeling of chemical and sulfur isotopic reactions occurring in active hydrothermal vents on the seafloor, in combination with chemical and petrographic data from sulfide samples from the seafloor and massive sulfide ore deposits, allows a detailed examination of the processes involved. This paper presents theoretical models of reactions of two types: (1) adiabatic mixing between hydrothermal solution and seawater, and (2) reaction of hydrothermal solution with sulfide deposit materials. In addition, reaction of hydrothermal solution with sulfide deposit minerals and basalt in feeder zones is discussed.

  2. A Fast Incremental Gaussian Mixture Model

    PubMed Central

    Pinto, Rafael Coimbra; Engel, Paulo Martins

    2015-01-01

    This work builds upon previous efforts in online incremental learning, namely the Incremental Gaussian Mixture Network (IGMN). The IGMN is capable of learning from data streams in a single-pass by improving its model after analyzing each data point and discarding it thereafter. Nevertheless, it suffers from the scalability point-of-view, due to its asymptotic time complexity of O(NKD3) for N data points, K Gaussian components and D dimensions, rendering it inadequate for high-dimensional data. In this work, we manage to reduce this complexity to O(NKD2) by deriving formulas for working directly with precision matrices instead of covariance matrices. The final result is a much faster and scalable algorithm which can be applied to high dimensional tasks. This is confirmed by applying the modified algorithm to high-dimensional classification datasets. PMID:26444880

  3. Skin testing and incremental challenge in the evaluation of adverse reactions to local anesthetics.

    PubMed

    Schatz, M

    1984-10-01

    True allergic reactions to local anesthetics (LAs) probably make up no more than 1% of all adverse LA reactions. A diagnosis of true potential allergic reactivity is made difficult because (1) the history of the prior reaction may be vague or equivocal and (2) the lack of identification of the actual specific LA hapten-carrier complex limits the potential usefulness of immunologic tests. Nonetheless, since avoidance of LAs may be associated with substantial increased pain or increased risk and because true allergic reactions are rare, investigators and clinicians have used skin testing, incremental challenge, or both as a means of identifying a safe LA for a patient with a history of a prior adverse reaction. Review of the literature dealing with LA skin testing and incremental challenge suggests the following: (1) Skin testing with LAs may correlate with a history of an adverse reaction but may produce systemic adverse reactions, especially with undiluted drug. (2) Although false positive skin tests have been reported, most skin-tested patients who subsequently tolerate an LA have a negative skin test to that drug, and false negative skin tests have not been clearly documented. (3) Incremental challenge beginning with diluted LA is a safe and effective means of identifying a drug that a patient with a history of a prior adverse reaction can tolerate. (4) Current concepts of non-cross-reacting LA groups may be useful in the choice of a drug for use in skin testing and incremental challenge. (5) Preservatives in LAs may account for some but probably not the majority of adverse reactions to LAs. On the basis of this literature review, a practical protocol including dilutional skin testing and incremental challenge is presented for use in evaluating patients with prior adverse reactions to LAs. PMID:6491108

  4. Incremental logistic regression for customizing automatic diagnostic models.

    PubMed

    Tortajada, Salvador; Robles, Montserrat; García-Gómez, Juan Miguel

    2015-01-01

    In the last decades, and following the new trends in medicine, statistical learning techniques have been used for developing automatic diagnostic models for aiding the clinical experts throughout the use of Clinical Decision Support Systems. The development of these models requires a large, representative amount of data, which is commonly obtained from one hospital or a group of hospitals after an expensive and time-consuming gathering, preprocess, and validation of cases. After the model development, it has to overcome an external validation that is often carried out in a different hospital or health center. The experience is that the models show underperformed expectations. Furthermore, patient data needs ethical approval and patient consent to send and store data. For these reasons, we introduce an incremental learning algorithm base on the Bayesian inference approach that may allow us to build an initial model with a smaller number of cases and update it incrementally when new data are collected or even perform a new calibration of a model from a different center by using a reduced number of cases. The performance of our algorithm is demonstrated by employing different benchmark datasets and a real brain tumor dataset; and we compare its performance to a previous incremental algorithm and a non-incremental Bayesian model, showing that the algorithm is independent of the data model, iterative, and has a good convergence. PMID:25417079

  5. An Enhanced Visualization Process Model for Incremental Visualization.

    PubMed

    Schulz, Hans-Jorg; Angelini, Marco; Santucci, Giuseppe; Schumann, Heidrun

    2016-07-01

    With today's technical possibilities, a stable visualization scenario can no longer be assumed as a matter of course, as underlying data and targeted display setup are much more in flux than in traditional scenarios. Incremental visualization approaches are a means to address this challenge, as they permit the user to interact with, steer, and change the visualization at intermediate time points and not just after it has been completed. In this paper, we put forward a model for incremental visualizations that is based on the established Data State Reference Model, but extends it in ways to also represent partitioned data and visualization operators to facilitate intermediate visualization updates. In combination, partitioned data and operators can be used independently and in combination to strike tailored compromises between output quality, shown data quantity, and responsiveness-i.e., frame rates. We showcase the new expressive power of this model by discussing the opportunities and challenges of incremental visualization in general and its usage in a real world scenario in particular. PMID:27244708

  6. Incremental terrain processing for large digital elevation models

    NASA Astrophysics Data System (ADS)

    Ye, Z.

    2012-12-01

    Incremental terrain processing for large digital elevation models Zichuan Ye, Dean Djokic, Lori Armstrong Esri, 380 New York Street, Redlands, CA 92373, USA (E-mail: zye@esri.com, ddjokic@esri.com , larmstrong@esri.com) Efficient analyses of large digital elevation models (DEM) require generation of additional DEM artifacts such as flow direction, flow accumulation and other DEM derivatives. When the DEMs to analyze have a large number of grid cells (usually > 1,000,000,000) the generation of these DEM derivatives is either impractical (it takes too long) or impossible (software is incapable of processing such a large number of cells). Different strategies and algorithms can be put in place to alleviate this situation. This paper describes an approach where the overall DEM is partitioned in smaller processing units that can be efficiently processed. The processed DEM derivatives for each partition can then be either mosaicked back into a single large entity or managed on partition level. For dendritic terrain morphologies, the way in which partitions are to be derived and the order in which they are to be processed depend on the river and catchment patterns. These patterns are not available until flow pattern of the whole region is created, which in turn cannot be established upfront due to the size issues. This paper describes a procedure that solves this problem: (1) Resample the original large DEM grid so that the total number of cells is reduced to a level for which the drainage pattern can be established. (2) Run standard terrain preprocessing operations on the resampled DEM to generate the river and catchment system. (3) Define the processing units and their processing order based on the river and catchment system created in step (2). (4) Based on the processing order, apply the analysis, i.e., flow accumulation operation to each of the processing units, at the full resolution DEM. (5) As each processing unit is processed based on the processing order defined

  7. Integrating Incremental Learning and Episodic Memory Models of the Hippocampal Region

    ERIC Educational Resources Information Center

    Meeter, M.; Myers, C. E.; Gluck, M. A.

    2005-01-01

    By integrating previous computational models of corticohippocampal function, the authors develop and test a unified theory of the neural substrates of familiarity, recollection, and classical conditioning. This approach integrates models from 2 traditions of hippocampal modeling, those of episodic memory and incremental learning, by drawing on an…

  8. Incremental forms of Schapery's model: convergence and inversion to simulate strain controlled ramps

    NASA Astrophysics Data System (ADS)

    Varna, Janis; Pupure, Liva; Joffe, Roberts

    2016-04-01

    Schapery's nonlinear viscoelastic model is written in incremental form, and three different approximations of nonlinearity functions in the time increment are systematically analysed with respect to the convergence rate. It is shown that secant slope is the best approximation of the time shift factor, leading to significantly higher convergence rate. This incremental form of the viscoelastic model, Zapas' model for viscoplasticity, supplemented with terms accounting for damage effect is used to predict inelastic behaviour of material in stress controlled tests. Then the incremental formulation is inverted to simulate stress development in ramps where strain is the input parameter. A comparison with tests shows good ability of the model in inverted form to predict stress-strain response as long as the applied strain is increasing. However, in strain controlled ramps with unloading, the inverted model shows unrealistic hysteresis loops. This is believed to be a proof of the theoretically known incompatibility of the stress and strain controlled formulations for nonlinear materials. It also shows limitations of material models identified in stress controlled tests for use in strain controlled tests.

  9. Nested incremental modeling in the development of computational theories: the CDP+ model of reading aloud.

    PubMed

    Perry, Conrad; Ziegler, Johannes C; Zorzi, Marco

    2007-04-01

    At least 3 different types of computational model have been shown to account for various facets of both normal and impaired single word reading: (a) the connectionist triangle model, (b) the dual-route cascaded model, and (c) the connectionist dual process model. Major strengths and weaknesses of these models are identified. In the spirit of nested incremental modeling, a new connectionist dual process model (the CDP+ model) is presented. This model builds on the strengths of 2 of the previous models while eliminating their weaknesses. Contrary to the dual-route cascaded model, CDP+ is able to learn and produce graded consistency effects. Contrary to the triangle and the connectionist dual process models, CDP+ accounts for serial effects and has more accurate nonword reading performance. CDP+ also beats all previous models by an order of magnitude when predicting individual item-level variance on large databases. Thus, the authors show that building on existing theories by combining the best features of previous models--a nested modeling strategy that is commonly used in other areas of science but often neglected in psychology--results in better and more powerful computational models. PMID:17500628

  10. A prediction model for Atlantic named storm frequency using a year-by-year increment approach

    NASA Astrophysics Data System (ADS)

    Fan, K.

    2010-12-01

    This paper presents a year-by-year incremental approach to forecasting the Atlantic named storm frequency (ATSF) for the hurricane season (June 1- November 30). The year-by-year increase or decrease in the ATSF is first forecasted to yield a net ATSF prediction. Six key predictors for the year-by-year increment in the number of Atlantic named tropical storms have been identified that are available before May 1. The forecast model for the year-by-year increment of the ATSF is first established using a multi-linear regression method based on data taken from the years of 1965-1999, and the forecast model of the ATSF is then derived. The prediction model for the ATSF shows good prediction skill. Compared to the climatological average mean absolute error (MAE) of 4.1, the percentage improvement in the MAE is 29 % for the hindcast period of 2004-2009 and 46 % for the cross-validation test from 1985-2009 (26 yrs). This work demonstrates that the year-by-year incremental approach has the potential to improve operational forecasting skill for the ATSF.

  11. Situation Model Updating in Young and Older Adults: Global versus Incremental Mechanisms

    PubMed Central

    Bailey, Heather R.; Zacks, Jeffrey M.

    2015-01-01

    Readers construct mental models of situations described by text. Activity in narrative text is dynamic, so readers must frequently update their situation models when dimensions of the situation change. Updating can be incremental, such that a change leads to updating just the dimension that changed, or global, such that the entire model is updated. Here, we asked whether older and young adults make differential use of incremental and global updating. Participants read narratives containing changes in characters and spatial location and responded to recognition probes throughout the texts. Responses were slower when probes followed a change, suggesting that situation models were updated at changes. When either dimension changed, responses to probes for both dimensions were slowed; this provides evidence for global updating. Moreover, older adults showed stronger evidence of global updating than did young adults. One possibility is that older adults perform more global updating to offset reduced ability to manipulate information in working memory. PMID:25938248

  12. 77 FR 20648 - Certain Digital Models, Digital Data, and Treatment Plans for Use in Making Incremental Dental...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-04-05

    ... COMMISSION Certain Digital Models, Digital Data, and Treatment Plans for Use in Making Incremental Dental Positioning Adjustment Appliances, the Appliances Made Therefrom, and Methods of Making the Same; Institution... of certain digital models, digital data, and treatment plans for use in making incremental...

  13. Sensitivity to gaze-contingent contrast increments in naturalistic movies: An exploratory report and model comparison

    PubMed Central

    Wallis, Thomas S. A.; Dorr, Michael; Bex, Peter J.

    2015-01-01

    Sensitivity to luminance contrast is a prerequisite for all but the simplest visual systems. To examine contrast increment detection performance in a way that approximates the natural environmental input of the human visual system, we presented contrast increments gaze-contingently within naturalistic video freely viewed by observers. A band-limited contrast increment was applied to a local region of the video relative to the observer's current gaze point, and the observer made a forced-choice response to the location of the target (≈25,000 trials across five observers). We present exploratory analyses showing that performance improved as a function of the magnitude of the increment and depended on the direction of eye movements relative to the target location, the timing of eye movements relative to target presentation, and the spatiotemporal image structure at the target location. Contrast discrimination performance can be modeled by assuming that the underlying contrast response is an accelerating nonlinearity (arising from a nonlinear transducer or gain control). We implemented one such model and examined the posterior over model parameters, estimated using Markov-chain Monte Carlo methods. The parameters were poorly constrained by our data; parameters constrained using strong priors taken from previous research showed poor cross-validated prediction performance. Atheoretical logistic regression models were better constrained and provided similar prediction performance to the nonlinear transducer model. Finally, we explored the properties of an extended logistic regression that incorporates both eye movement and image content features. Models of contrast transduction may be better constrained by incorporating data from both artificial and natural contrast perception settings. PMID:26057546

  14. An assessment of plasticity theories for modeling the incrementally nonlinear behavior of granular soils

    NASA Astrophysics Data System (ADS)

    Tamagnini, Claudio; Calvetti, Francesco; Viggiani, Gioacchino

    The objective of this paper is to assess the predictive capability of different classes of extended plasticity theories (bounding surface plasticity, generalized plasticity and generalized tangential plasticity) in the modeling of incremental nonlinearity, which is one of the most striking features of the mechanical behavior of granular soils, occurring as a natural consequence of the particular nature of grain interactions at the microscale. To this end, the predictions of the various constitutive models considered are compared to the results of a series of Distinct Element simulations performed ad hoc. In the comparison, extensive use is made of the concept of incremental strain-response envelope in order to assess the directional properties of the material response for a given initial state and stress history.

  15. The effect of the model posture on the forming quality in the CNC incremental forming

    NASA Astrophysics Data System (ADS)

    Zhu, H.; Zhang, W.; Bai, J. L.; Yu, C.; Xing, Y. F.

    2015-12-01

    Sheet rupture caused by a sheet metal thickness non-uniformity persists in CNC (Computer Numerical Control) incremental forming. Because the forming half cone angle is determined by the orientation of the model to be formed, so is the sheet metal's uniformity. The finite element analysis models for the two kinds of the postures of the model were established, and the digital simulation was conducted by using the ANSYS/LA-DYNA software. The effect of the model's posture on the sheet thickness distribution and the sheet thickness thinning rate were studied by comparing the simulation results of two kinds of the finite elements analyzes.

  16. A Model Based Approach to Increase the Part Accuracy in Robot Based Incremental Sheet Metal Forming

    SciTech Connect

    Meier, Horst; Laurischkat, Roman; Zhu Junhong

    2011-01-17

    One main influence on the dimensional accuracy in robot based incremental sheet metal forming results from the compliance of the involved robot structures. Compared to conventional machine tools the low stiffness of the robot's kinematic results in a significant deviation of the planned tool path and therefore in a shape of insufficient quality. To predict and compensate these deviations offline, a model based approach, consisting of a finite element approach, to simulate the sheet forming, and a multi body system, modeling the compliant robot structure, has been developed. This paper describes the implementation and experimental verification of the multi body system model and its included compensation method.

  17. Incremental Refinement of FAÇADE Models with Attribute Grammar from 3d Point Clouds

    NASA Astrophysics Data System (ADS)

    Dehbi, Y.; Staat, C.; Mandtler, L.; Pl¨umer, L.

    2016-06-01

    Data acquisition using unmanned aerial vehicles (UAVs) has gotten more and more attention over the last years. Especially in the field of building reconstruction the incremental interpretation of such data is a demanding task. In this context formal grammars play an important role for the top-down identification and reconstruction of building objects. Up to now, the available approaches expect offline data in order to parse an a-priori known grammar. For mapping on demand an on the fly reconstruction based on UAV data is required. An incremental interpretation of the data stream is inevitable. This paper presents an incremental parser of grammar rules for an automatic 3D building reconstruction. The parser enables a model refinement based on new observations with respect to a weighted attribute context-free grammar (WACFG). The falsification or rejection of hypotheses is supported as well. The parser can deal with and adapt available parse trees acquired from previous interpretations or predictions. Parse trees derived so far are updated in an iterative way using transformation rules. A diagnostic step searches for mismatches between current and new nodes. Prior knowledge on façades is incorporated. It is given by probability densities as well as architectural patterns. Since we cannot always assume normal distributions, the derivation of location and shape parameters of building objects is based on a kernel density estimation (KDE). While the level of detail is continuously improved, the geometrical, semantic and topological consistency is ensured.

  18. Incremental checking of Master Data Management model based on contextual graphs

    NASA Astrophysics Data System (ADS)

    Lamolle, Myriam; Menet, Ludovic; Le Duc, Chan

    2015-10-01

    The validation of models is a crucial step in distributed heterogeneous systems. In this paper, an incremental validation method is proposed in the scope of a Model Driven Engineering (MDE) approach, which is used to develop a Master Data Management (MDM) field represented by XML Schema models. The MDE approach presented in this paper is based on the definition of an abstraction layer using UML class diagrams. The validation method aims to minimise the model errors and to optimisethe process of model checking. Therefore, the notion of validation contexts is introduced allowing the verification of data model views. Description logics specify constraints that the models have to check. An experimentation of the approach is presented through an application developed in ArgoUML IDE.

  19. Relaxed incremental variational approach for the modeling of damage-induced stress hysteresis in arterial walls.

    PubMed

    Schmidt, Thomas; Balzani, Daniel

    2016-05-01

    In this paper, a three-dimensional relaxed incremental variational damage model is proposed, which enables the description of complex softening hysteresis as observed in supra-physiologically loaded arterial tissues, and which thereby avoids a loss of convexity of the underlying formulation. The proposed model extends the relaxed formulation of Balzani and Ortiz [2012. Relaxed incremental variational formulation for damage at large strains with application to fiber-reinforced materials and materials with truss-like microstructures. Int. J. Numer. Methods Eng. 92, 551-570], such that the typical stress-hysteresis observed in arterial tissues under cyclic loading can be described. This is mainly achieved by constructing a modified one-dimensional model accounting for cyclic loading in the individual fiber direction and numerically homogenizing the response taking into account a fiber orientation distribution function. A new solution strategy for the identification of the convexified stress potential is proposed based on an evolutionary algorithm which leads to an improved robustness compared to solely Newton-based optimization schemes. In order to enable an efficient adjustment of the new model to experimentally observed softening hysteresis, an adjustment scheme using a surrogate model is proposed. Therewith, the relaxed formulation is adjusted to experimental data in the supra-physiological domain of the media and adventitia of a human carotid artery. The performance of the model is then demonstrated in a finite element example of an overstretched artery. Although here three-dimensional thick-walled atherosclerotic arteries are considered, it is emphasized that the formulation can also directly be applied to thin-walled simulations of arteries using shell elements or other fiber-reinforced biomembranes. PMID:26341795

  20. Generalized Monotone Incremental Forward Stagewise Method for Modeling Count Data: Application Predicting Micronuclei Frequency

    PubMed Central

    Makowski, Mateusz; Archer, Kellie J

    2015-01-01

    The cytokinesis-block micronucleus (CBMN) assay can be used to quantify micronucleus (MN) formation, the outcome measured being MN frequency. MN frequency has been shown to be both an accurate measure of chromosomal instability/DNA damage and a risk factor for cancer. Similarly, the Agilent 4×44k human oligonucleotide microarray can be used to quantify gene expression changes. Despite the existence of accepted methodologies to quantify both MN frequency and gene expression, very little is known about the association between the two. In modeling our count outcome (MN frequency) using gene expression levels from the high-throughput assay as our predictor variables, there are many more variables than observations. Hence, we extended the generalized monotone incremental forward stagewise method for predicting a count outcome for high-dimensional feature settings. PMID:25983544

  1. Impulse processing: A dynamical systems model of incremental eye movements in the visual world paradigm

    PubMed Central

    Kukona, Anuenue; Tabor, Whitney

    2011-01-01

    The visual world paradigm presents listeners with a challenging problem: they must integrate two disparate signals, the spoken language and the visual context, in support of action (e.g., complex movements of the eyes across a scene). We present Impulse Processing, a dynamical systems approach to incremental eye movements in the visual world that suggests a framework for integrating language, vision, and action generally. Our approach assumes that impulses driven by the language and the visual context impinge minutely on a dynamical landscape of attractors corresponding to the potential eye-movement behaviors of the system. We test three unique predictions of our approach in an empirical study in the visual world paradigm, and describe an implementation in an artificial neural network. We discuss the Impulse Processing framework in relation to other models of the visual world paradigm. PMID:21609355

  2. New scaling model for variables and increments with heavy-tailed distributions

    NASA Astrophysics Data System (ADS)

    Riva, Monica; Neuman, Shlomo P.; Guadagnini, Alberto

    2015-06-01

    Many hydrological (as well as diverse earth, environmental, ecological, biological, physical, social, financial and other) variables, Y, exhibit frequency distributions that are difficult to reconcile with those of their spatial or temporal increments, ΔY. Whereas distributions of Y (or its logarithm) are at times slightly asymmetric with relatively mild peaks and tails, those of ΔY tend to be symmetric with peaks that grow sharper, and tails that become heavier, as the separation distance (lag) between pairs of Y values decreases. No statistical model known to us captures these behaviors of Y and ΔY in a unified and consistent manner. We propose a new, generalized sub-Gaussian model that does so. We derive analytical expressions for probability distribution functions (pdfs) of Y and ΔY as well as corresponding lead statistical moments. In our model the peak and tails of the ΔY pdf scale with lag in line with observed behavior. The model allows one to estimate, accurately and efficiently, all relevant parameters by analyzing jointly sample moments of Y and ΔY. We illustrate key features of our new model and method of inference on synthetically generated samples and neutron porosity data from a deep borehole.

  3. Degradation reliability modeling based on an independent increment process with quadratic variance

    NASA Astrophysics Data System (ADS)

    Wang, Zhihua; Zhang, Yongbo; Wu, Qiong; Fu, Huimin; Liu, Chengrui; Krishnaswamy, Sridhar

    2016-03-01

    Degradation testing is an important technique for assessing life time information of complex systems and highly reliable products. Motivated by fatigue crack growth (FCG) data and our previous study, this paper develops a novel degradation modeling approach, in which degradation is represented by an independent increment process with linear mean and general quadratic variance functions of test time or transformed test time if necessary. Based on the constructed degradation model, closed-form expressions of failure time distribution (FTD) and its percentiles can be straightforwardly derived and calculated. A one-stage method is developed to estimate model parameters and FTD. Simulation studies are conducted to validate the proposed approach, and the results illustrate that the approach can provide reasonable estimates even for small sample size situations. Finally, the method is verified by the FCG data set given as the motivating example, and the results show that it can be considered as an effective degradation modeling approach compared with the multivariate normal model and graphic approach.

  4. A dynamic approach for reconstructing missing longitudinal data using the linear increments model.

    PubMed

    Aalen, Odd O; Gunnes, Nina

    2010-07-01

    Missing observations are commonplace in longitudinal data. We discuss how to model and analyze such data in a dynamic framework, that is, taking into consideration the time structure of the process and the influence of the past on the present and future responses. An autoregressive model is used as a special case of the linear increments model defined by Farewell (2006. Linear models for censored data, [PhD Thesis]. Lancaster University) and Diggle and others (2007. Analysis of longitudinal data with drop-out: objectives, assumptions and a proposal. Journal of the Royal Statistical Society, Series C (Applied Statistics, 56, 499-550). We wish to reconstruct responses for missing data and discuss the required assumptions needed for both monotone and nonmonotone missingness. The computational procedures suggested are very simple and easily applicable. They can also be used to estimate causal effects in the presence of time-dependent confounding. There are also connections to methods from survival analysis: The Aalen-Johansen estimator for the transition matrix of a Markov chain turns out to be a special case. Analysis of quality of life data from a cancer clinical trial is analyzed and presented. Some simulations are given in the supplementary material available at Biostatistics online. PMID:20388914

  5. The Variance Reaction Time Model

    ERIC Educational Resources Information Center

    Sikstrom, Sverker

    2004-01-01

    The variance reaction time model (VRTM) is proposed to account for various recognition data on reaction time, the mirror effect, receiver-operating-characteristic (ROC) curves, etc. The model is based on simple and plausible assumptions within a neural network: VRTM is a two layer neural network where one layer represents items and one layer…

  6. An incrementally non-linear model for clays with directional stiffness and a small strain emphasis

    NASA Astrophysics Data System (ADS)

    Tu, Xuxin

    In response to construction activities and loads from permanent structures, soil generally is subjected to a variety of loading modes varying both in time and location. It also has been increasingly appreciated that the strains around well-designed foundations, excavations and tunnels are mostly small, with soil responses at this strain level generally being non-linear and anisotropic. To make accurate prediction of the performance of a geo-system, it is highly desirable to understand soil behavior at small strains along multiple loading directions, and accordingly to incorporate these responses in an appropriate constitutive model implemented in a finite element analysis. This dissertation presents a model based on a series of stress probe tests with small strain measurements performed on compressible Chicago glacial clays. The proposed model is formulated in an original constitutive framework, in which the tangent stiffness matrix is constructed in accordance with the mechanical nature of frictional materials and the tangent moduli therein are described explicitly. The stiffness description includes evolution relations with regard to length of stress path, and directionality relations in terms of stress path direction. The former relations provide distinctive definitions for small-strain and large-strain behaviors, and distinguish soil responses in shearing and compression. The latter relations make this model incrementally non-linear and thus capable of modeling inelastic behavior. A new algorithm based on a classical substepping scheme is developed to numerically integrate this model. A consistent tangent matrix is derived for the proposed model with the upgraded substepping scheme. The code is written in FORTRAN and implemented in FEM via UMAT of ABAQUS. The model is exercised in a variety of applications ranging from oedometer, triaxial and biaxial test simulations to a C-class prediction for a well-instrumented excavation. The computed results indicate that

  7. The Crucial Role of Error Correlation for Uncertainty Modeling of CFD-Based Aerodynamics Increments

    NASA Technical Reports Server (NTRS)

    Hemsch, Michael J.; Walker, Eric L.

    2011-01-01

    The Ares I ascent aerodynamics database for Design Cycle 3 (DAC-3) was built from wind-tunnel test results and CFD solutions. The wind tunnel results were used to build the baseline response surfaces for wind-tunnel Reynolds numbers at power-off conditions. The CFD solutions were used to build increments to account for Reynolds number effects. We calculate the validation errors for the primary CFD code results at wind tunnel Reynolds number power-off conditions and would like to be able to use those errors to predict the validation errors for the CFD increments. However, the validation errors are large compared to the increments. We suggest a way forward that is consistent with common practice in wind tunnel testing which is to assume that systematic errors in the measurement process and/or the environment will subtract out when increments are calculated, thus making increments more reliable with smaller uncertainty than absolute values of the aerodynamic coefficients. A similar practice has arisen for the use of CFD to generate aerodynamic database increments. The basis of this practice is the assumption of strong correlation of the systematic errors inherent in each of the results used to generate an increment. The assumption of strong correlation is the inferential link between the observed validation uncertainties at wind-tunnel Reynolds numbers and the uncertainties to be predicted for flight. In this paper, we suggest a way to estimate the correlation coefficient and demonstrate the approach using code-to-code differences that were obtained for quality control purposes during the Ares I CFD campaign. Finally, since we can expect the increments to be relatively small compared to the baseline response surface and to be typically of the order of the baseline uncertainty, we find that it is necessary to be able to show that the correlation coefficients are close to unity to avoid overinflating the overall database uncertainty with the addition of the increments.

  8. Incremental Change or Initial Differences? Testing Two Models of Marital Deterioration

    PubMed Central

    Lavner, Justin A.; Bradbury, Thomas N.; Karney, Benjamin R.

    2012-01-01

    Most couples begin marriage intent on maintaining a fulfilling relationship, but some newlyweds soon struggle while others continue to experience high levels of satisfaction. Do these diverse outcomes result from an incremental process that unfolds over time, as prevailing models suggest, or are they a manifestation of initial differences that are largely evident at the start of the marriage? Using eight waves of data collected over the first 4 years of marriage (N = 502 spouses, or 251 newlywed marriages), we tested these competing perspectives first by identifying three qualitatively distinct relationship satisfaction trajectory groups and then by determining the extent to which spouses in these groups were differentiated on the basis of (a) initial scores and (b) 4-year changes in a set of established predictor variables, including relationship problems, aggression, attributions, stress, and self-esteem. The majority of spouses exhibited high, stable satisfaction over the first four years of marriage, whereas declining satisfaction was isolating among couples with relatively low initial satisfaction. Across all predictor variables, initial values afforded stronger discrimination of outcome groups than did rates of change in these variables. Thus, readily-measured initial differences are potent antecedents of relationship deterioration, and studies are now needed to clarify the specific ways in which initial indices of risk come to influence changes in spouses’ judgments of relationship satisfaction. PMID:22709260

  9. Determination of the nonlinear dielectric increment in the Cole-Davidson model

    NASA Astrophysics Data System (ADS)

    Déjardin, Jean-Louis; Jadzyn, Jan

    2006-09-01

    The problem of the nonlinear dielectric relaxation of complex liquids is tackled in the context of the Cole-Davidson [J. Chem. Phys. 19, 1484 (1951)] model. By using an appropriate time derivative of noninteger order, an infinite hierarchy of differential-recurrence relations for the moments (expectation values of the Legendre polynomials) is obtained. The solution is established for the stationary regime of an ensemble of polar and symmetric-top molecules acted on by a strong dc bias electric field superimposed on a weak ac electric field. The results for the first three nonlinear harmonic components of the electric susceptibility are analytically established and illustrated with the help of Argand diagrams for the nonlinear dielectric increment and three-dimensional dispersion and absorption spectra for the second and the third harmonic components as a function of the anomalous exponent β ⩽1, the value of which gives rise to skewed arcs (Argand plots) and asymmetric shapes (loss spectra) in the high-frequency domain.

  10. Detection of Bird Nests during Mechanical Weeding by Incremental Background Modeling and Visual Saliency

    PubMed Central

    Steen, Kim Arild; Therkildsen, Ole Roland; Green, Ole; Karstoft, Henrik

    2015-01-01

    Mechanical weeding is an important tool in organic farming. However, the use of mechanical weeding in conventional agriculture is increasing, due to public demands to lower the use of pesticides and an increased number of pesticide-resistant weeds. Ground nesting birds are highly susceptible to farming operations, like mechanical weeding, which may destroy the nests and reduce the survival of chicks and incubating females. This problem has limited focus within agricultural engineering. However, when the number of machines increases, destruction of nests will have an impact on various species. It is therefore necessary to explore and develop new technology in order to avoid these negative ethical consequences. This paper presents a vision-based approach to automated ground nest detection. The algorithm is based on the fusion of visual saliency, which mimics human attention, and incremental background modeling, which enables foreground detection with moving cameras. The algorithm achieves a good detection rate, as it detects 28 of 30 nests at an average distance of 3.8 m, with a true positive rate of 0.75. PMID:25738766

  11. 78 FR 46610 - Certain Digital Models, Digital Data, and Treatment Plans for Use in Making Incremental Dental...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-08-01

    ... COMMISSION Certain Digital Models, Digital Data, and Treatment Plans for Use in Making Incremental Dental Appliances, the Appliances Made Therefrom, and Methods of Making Same; Notice of Commission Determination To... (``Align''), on March 1, 2012, as corrected on March 22, 2012. 77 FR 20648 (April 5, 2012). The...

  12. 78 FR 29157 - Certain Digital Models, Digital Data, and Treatment Plans for Use, in Making Incremental Dental...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-05-17

    ... From the Federal Register Online via the Government Publishing Office INTERNATIONAL TRADE COMMISSION Certain Digital Models, Digital Data, and Treatment Plans for Use, in Making Incremental Dental Positioning Adjustment Appliances Made Therefrom, and Methods of Making the Same Investigation No. 337-...

  13. 78 FR 46611 - Certain Digital Models, Digital Data, and Treatment Plans for Use in Making Incremental Dental...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-08-01

    ... COMMISSION Certain Digital Models, Digital Data, and Treatment Plans for Use in Making Incremental Dental Appliances, the Appliances Made Therefrom, and Methods of Making Same; Notice of Commission Determination To... (``Align''), on March 1, 2012, as corrected on March 22, 2012. 77 FR 20648 (April 5, 2012). The...

  14. 40 CFR Table 1 to Subpart Bbbb of... - Model Rule-Compliance Schedules and Increments of Progress

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 6 2010-07-01 2010-07-01 false Model Rule-Compliance Schedules and Increments of Progress 1 Table 1 to Subpart BBBB of Part 60 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) STANDARDS OF PERFORMANCE FOR NEW STATIONARY SOURCES Emission Guidelines and Compliance Times...

  15. Simple exponential regression model to describe the relation between minute ventilation and oxygen uptake during incremental exercise.

    PubMed

    Baba, Reizo; Mori, Emiko; Tauchi, Nobuo; Nagashima, Masami

    2002-11-01

    The physiological significance of an exponential regression model between minute ventilation (VE) and oxygen uptake (VO2) during incremental exercise was examined. Thirty-eight subjects, including 12 patients with chronic heart failure, participated in cardiopulmonary exercise testing on a bicycle ergometer. The equation VE = a e(bVO2), where a and b are parameters, was used to describe the relation between VE and VO2 during incremental exercise. Arterialized blood gas analysis was measured before and during exercise. The correlation coefficient of the regression model was high (r = 0.97 +/- 0.02). Parameter a negatively correlated with the arterial partial pressure of carbon dioxide during exercise (r = -0.44, p < 0.01), and positively correlated with peak VO2 (r = 0.47, p < 0.01). Parameter b negatively correlated with peak VO2 (r = -0.86, p < 0.01) and positively correlated with the dead space to tidal volume ratio (r = 0.68, p < 0.01). The regression model, as well as parameters a and b, is physiologically useful in expressing metabolic response to exercise. This model, a specific solution to the differential equation dVE/dVO2 = bVE, implies that the more a subject breathes, the greater is the increment in ventilation needed to meet a further increment of metabolic demand. PMID:12580535

  16. Reduction of chemical reaction models

    NASA Technical Reports Server (NTRS)

    Frenklach, Michael

    1991-01-01

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

  17. Nested Incremental Modeling in the Development of Computational Theories: The CDP+ Model of Reading Aloud

    ERIC Educational Resources Information Center

    Perry, Conrad; Ziegler, Johannes C.; Zorzi, Marco

    2007-01-01

    At least 3 different types of computational model have been shown to account for various facets of both normal and impaired single word reading: (a) the connectionist triangle model, (b) the dual-route cascaded model, and (c) the connectionist dual process model. Major strengths and weaknesses of these models are identified. In the spirit of…

  18. Incremental expansions for the ground-state energy of the two-dimensional Hubbard model

    SciTech Connect

    Malek, J.; Flach, S.; Kladko, K.

    1999-02-01

    A generalization of Faddeev{close_quote}s approach of the three-body problem to the many-body problem leads to the method of increments. This method was recently applied to account for the ground-state properties of Hubbard-Peierls chains [J. Malek, K. Kladko, and S. Flach, JETP Lett. {bold 67}, 1052 (1998)]. Here we generalize this approach to two-dimensional square lattices and explicitly treat the incremental expansion up to third order. Comparing our numerical results with various other approaches (Monte Carlo, cumulant approaches) we show that incremental expansions are very efficient because good accuracy with these approaches is achieved treating lattice segments composed of eight sites only. {copyright} {ital 1999} {ital The American Physical Society}

  19. Propulsive Reaction Control System Model

    NASA Technical Reports Server (NTRS)

    Brugarolas, Paul; Phan, Linh H.; Serricchio, Frederick; San Martin, Alejandro M.

    2011-01-01

    This software models a propulsive reaction control system (RCS) for guidance, navigation, and control simulation purposes. The model includes the drive electronics, the electromechanical valve dynamics, the combustion dynamics, and thrust. This innovation follows the Mars Science Laboratory entry reaction control system design, and has been created to meet the Mars Science Laboratory (MSL) entry, descent, and landing simulation needs. It has been built to be plug-and-play on multiple MSL testbeds [analysis, Monte Carlo, flight software development, hardware-in-the-loop, and ATLO (assembly, test and launch operations) testbeds]. This RCS model is a C language program. It contains two main functions: the RCS electronics model function that models the RCS FPGA (field-programmable-gate-array) processing and commanding of the RCS valve, and the RCS dynamic model function that models the valve and combustion dynamics. In addition, this software provides support functions to initialize the model states, set parameters, access model telemetry, and access calculated thruster forces.

  20. Reaction models in nuclear astrophysics

    NASA Astrophysics Data System (ADS)

    Descouvemont, Pierre

    2016-05-01

    We present different reaction models commonly used in nuclear astrophysics, in particular for the nucleosynthesis of light elements. Pioneering works were performed within the potential model, where the internal structure of the colliding nuclei is completely ignored. Significant advances in microscopic cluster models provided the first microscopic description of the 3He(α,&gamma)7 Be reaction more than thirty years ago. In this approach, the calculations are based on an effective nucleon-nucleon interaction, but the cluster approximation should be made to simplify the calculations. Nowadays, modern microscopic calculations are able to go beyond the cluster approximation, and aim at finding exact solutions of the Schrödinger equation with realistic nucleon-nucleon interactions. We discuss recent examples on the d+d reactions at low energies.

  1. Optimizing the Teaching-Learning Process Through a Linear Programming Model--Stage Increment Model.

    ERIC Educational Resources Information Center

    Belgard, Maria R.; Min, Leo Yoon-Gee

    An operations research method to optimize the teaching-learning process is introduced in this paper. In particular, a linear programing model is proposed which, unlike dynamic or control theory models, allows the computer to react to the responses of a learner in seconds or less. To satisfy the assumptions of linearity, the seemingly complicated…

  2. New Scaling Model for Variables and Increments with Heavy-Tailed Distributions

    NASA Astrophysics Data System (ADS)

    Riva, Monica; Guadagnini, Alberto; Neuman, Shlomo P.

    2015-04-01

    Many earth, environmental, ecological, biological, physical, social, financial and other variables, Y , exhibit (i) asymmetry in sample frequency distributions, as well as (ii) symmetry in distributions of their spatial and/or temporal increments, ΔY , at diverse separation distances (or lags), with sharp peaks and heavy tails which appear to decay asymptotically (often toward exponential tails of the Gaussian distribution) as lag increases. No model known to us captures all of these behaviors in a unique and consistent manner. We propose a new model that does so upon treating Y (x) as a random function of a coordinate x in the Euclidean (spatial) domain or time, forming a stationary random field (or process) with constant ensemble mean (expectation) . We express the zero-mean random fluctuation Y '(x) = Y (x) - in sub-Gaussian form. In the classical sub-Gaussian form, Y '(x) = UG(x), where G(x) is a zero-mean stationary Gaussian random field (or process) and the subordinator U is an independent non-negative random variable (Samorodnitsky and Taqqu, 2014). We generalize this by writing Y '(x) = U(x)G(x) in which U(x) is iid. This enables us to analyze, and synthetically generate, heavy-tailed non-Gaussian distributions of both Y and ΔY in both probability space (across an infinite ensemble of random realizations) and real space (in a single realization). We derive analytical expressions for probability distribution functions (pdf s) of Y and ΔY as well as their lead statistical moments. We show that when U is lognormal Y follows the well-known normal-lognormal distribution (NLN, of which the Gaussian distribution is a particular case) with constant parameters. The NLN pdf has been successfully used to interpret financial (Clark, 1973) and environmental (Guadagnini et al., 2014) data. However, ΔY is not NLN and forcing the latter on the former gives a false and widely accepted impression that (a) parameters of the ΔY pdf vary with lag and (b) the pdfs

  3. Modelling reaction kinetics inside cells

    PubMed Central

    Grima, Ramon; Schnell, Santiago

    2009-01-01

    In the past decade, advances in molecular biology such as the development of non-invasive single molecule imaging techniques have given us a window into the intricate biochemical activities that occur inside cells. In this article we review four distinct theoretical and simulation frameworks: (1) non-spatial and deterministic, (2) spatial and deterministic, (3) non-spatial and stochastic and (4) spatial and stochastic. Each framework can be suited to modelling and interpreting intracellular reaction kinetics. By estimating the fundamental length scales, one can roughly determine which models are best suited for the particular reaction pathway under study. We discuss differences in prediction between the four modelling methodologies. In particular we show that taking into account noise and space does not simply add quantitative predictive accuracy but may also lead to qualitatively different physiological predictions, unaccounted for by classical deterministic models. PMID:18793122

  4. Spatial model of autocatalytic reactions

    NASA Astrophysics Data System (ADS)

    de Anna, Pietro; di Patti, Francesca; Fanelli, Duccio; McKane, Alan J.; Dauxois, Thierry

    2010-05-01

    Biological cells with all of their surface structure and complex interior stripped away are essentially vesicles—membranes composed of lipid bilayers which form closed sacs. Vesicles are thought to be relevant as models of primitive protocells, and they could have provided the ideal environment for prebiotic reactions to occur. In this paper, we investigate the stochastic dynamics of a set of autocatalytic reactions, within a spatially bounded domain, so as to mimic a primordial cell. The discreteness of the constituents of the autocatalytic reactions gives rise to large sustained oscillations even when the number of constituents is quite large. These oscillations are spatiotemporal in nature, unlike those found in previous studies, which consisted only of temporal oscillations. We speculate that these oscillations may have a role in seeding membrane instabilities which lead to vesicle division. In this way synchronization could be achieved between protocell growth and the reproduction rate of the constituents (the protogenetic material) in simple protocells.

  5. 12 CFR 217.208 - Incremental risk.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... positions at the portfolio level. If equity positions are included in the model, for modeling purposes... positions in its incremental risk measure. (b) Requirements for incremental risk modeling. For purposes...

  6. Incrementally learning objects by touch: online discriminative and generative models for tactile-based recognition.

    PubMed

    Soh, Harold; Demiris, Yiannis

    2014-01-01

    Human beings not only possess the remarkable ability to distinguish objects through tactile feedback but are further able to improve upon recognition competence through experience. In this work, we explore tactile-based object recognition with learners capable of incremental learning. Using the sparse online infinite Echo-State Gaussian process (OIESGP), we propose and compare two novel discriminative and generative tactile learners that produce probability distributions over objects during object grasping/palpation. To enable iterative improvement, our online methods incorporate training samples as they become available. We also describe incremental unsupervised learning mechanisms, based on novelty scores and extreme value theory, when teacher labels are not available. We present experimental results for both supervised and unsupervised learning tasks using the iCub humanoid, with tactile sensors on its five-fingered anthropomorphic hand, and 10 different object classes. Our classifiers perform comparably to state-of-the-art methods (C4.5 and SVM classifiers) and findings indicate that tactile signals are highly relevant for making accurate object classifications. We also show that accurate "early" classifications are possible using only 20-30 percent of the grasp sequence. For unsupervised learning, our methods generate high quality clusterings relative to the widely-used sequential k-means and self-organising map (SOM), and we present analyses into the differences between the approaches. PMID:25532151

  7. Tracking and recognition face in videos with incremental local sparse representation model

    NASA Astrophysics Data System (ADS)

    Wang, Chao; Wang, Yunhong; Zhang, Zhaoxiang

    2013-10-01

    This paper addresses the problem of tracking and recognizing faces via incremental local sparse representation. First a robust face tracking algorithm is proposed via employing local sparse appearance and covariance pooling method. In the following face recognition stage, with the employment of a novel template update strategy, which combines incremental subspace learning, our recognition algorithm adapts the template to appearance changes and reduces the influence of occlusion and illumination variation. This leads to a robust video-based face tracking and recognition with desirable performance. In the experiments, we test the quality of face recognition in real-world noisy videos on YouTube database, which includes 47 celebrities. Our proposed method produces a high face recognition rate at 95% of all videos. The proposed face tracking and recognition algorithms are also tested on a set of noisy videos under heavy occlusion and illumination variation. The tracking results on challenging benchmark videos demonstrate that the proposed tracking algorithm performs favorably against several state-of-the-art methods. In the case of the challenging dataset in which faces undergo occlusion and illumination variation, and tracking and recognition experiments under significant pose variation on the University of California, San Diego (Honda/UCSD) database, our proposed method also consistently demonstrates a high recognition rate.

  8. Linking impulse response functions to reaction time: Rod and cone reaction time data and a computational model

    PubMed Central

    Cao, Dingcai; Zele, Andrew J.; Pokorny, Joel

    2007-01-01

    Reaction times for incremental and decremental stimuli were measured at five suprathreshold contrasts for six retinal illuminance levels where rods alone (0.002–0.2 Trolands), rods and cones (2–20 Trolands) or cones alone (200 Trolands) mediated detection. A 4-primary photostimulator allowed independent control of rod or cone excitations. This is the first report of reaction times to isolated rod or cone stimuli at mesopic light levels under the same adaptation conditions. The main findings are: 1) For rods, responses to decrements were faster than increments, but cone reaction times were closely similar. 2) At light levels where both systems were functional, rod reaction times were ~20 ms longer. The data were fitted with a computational model that incorporates rod and cone impulse response functions and a stimulus-dependent neural sensory component that triggers a motor response. Rod and cone impulse response functions were derived from published psychophysical two-pulse threshold data and temporal modulation transfer functions. The model fits were accomplished with a limited number of free parameters: two global parameters to estimate the irreducible minimum reaction time for each receptor type, and one local parameter for each reaction time versus contrast function. This is the first model to provide a neural basis for the variation in reaction time with retinal illuminance, stimulus contrast, stimulus polarity, and receptor class modulated. PMID:17346763

  9. Risk prediction models: I. Development, internal validation, and assessing the incremental value of a new (bio)marker.

    PubMed

    Moons, Karel G M; Kengne, Andre Pascal; Woodward, Mark; Royston, Patrick; Vergouwe, Yvonne; Altman, Douglas G; Grobbee, Diederick E

    2012-05-01

    Prediction models are increasingly used to complement clinical reasoning and decision making in modern medicine in general, and in the cardiovascular domain in particular. Developed models first and foremost need to provide accurate and (internally and externally) validated estimates of probabilities of specific health conditions or outcomes in targeted patients. The adoption of such models must guide physician's decision making and an individual's behaviour, and consequently improve individual outcomes and the cost-effectiveness of care. In a series of two articles we review the consecutive steps generally advocated for risk prediction model research. This first article focuses on the different aspects of model development studies, from design to reporting, how to estimate a model's predictive performance and the potential optimism in these estimates using internal validation techniques, and how to quantify the added or incremental value of new predictors or biomarkers (of whatever type) to existing predictors. Each step is illustrated with empirical examples from the cardiovascular field. PMID:22397945

  10. Incremental learning of Bayesian sensorimotor models: from low-level behaviours to large-scale structure of the environment

    NASA Astrophysics Data System (ADS)

    Diard, Julien; Gilet, Estelle; Simonin, Éva; Bessière, Pierre

    2010-12-01

    This paper concerns the incremental learning of hierarchies of representations of space in artificial or natural cognitive systems. We propose a mathematical formalism for defining space representations (Bayesian Maps) and modelling their interaction in hierarchies of representations (sensorimotor interaction operator). We illustrate our formalism with a robotic experiment. Starting from a model based on the proximity to obstacles, we learn a new one related to the direction of the light source. It provides new behaviours, like phototaxis and photophobia. We then combine these two maps so as to identify parts of the environment where the way the two modalities interact is recognisable. This classification is a basis for learning a higher level of abstraction map that describes the large-scale structure of the environment. In the final model, the perception-action cycle is modelled by a hierarchy of sensorimotor models of increasing time and space scales, which provide navigation strategies of increasing complexities.

  11. The dark side of incremental learning: A model of cumulative semantic interference during lexical access in speech production

    PubMed Central

    Oppenheim, Gary M.; Dell, Gary S.; Schwartz, Myrna F.

    2010-01-01

    Naming a picture of a dog primes the subsequent naming of a picture of a dog (repetition priming) and interferes with the subsequent naming of a picture of a cat (semantic interference). Behavioral studies suggest that these effects derive from persistent changes in the way that words are activated and selected for production, and some have claimed that the findings are only understandable by positing a competitive mechanism for lexical selection. We present a simple model of lexical retrieval in speech production that applies error-driven learning to its lexical activation network. This model naturally produces repetition priming and semantic interference effects. It predicts the major findings from several published experiments, demonstrating that these effects may arise from incremental learning. Furthermore, analysis of the model suggests that competition during lexical selection is not necessary for semantic interference if the learning process is itself competitive. PMID:19854436

  12. Ductile Fracture Prediction in Rotational Incremental Forming for Magnesium Alloy Sheets Using Combined Kinematic/Isotropic Hardening Model

    NASA Astrophysics Data System (ADS)

    Nguyen, Duc-Toan; Park, Jin-Gee; Kim, Young-Suk

    2010-08-01

    To predict the ductile fracture of a magnesium alloy sheet when using rotational incremental forming, a combined kinematic and isotropic hardening law is implemented and evaluated from the histories of the ductile fracture value ( I) using a finite element analysis. Here, the criterion for a ductile fracture, as developed by Oyane ( J. Mech. Work. Technol., 1980, vol. 4, pp. 65-81), is applied via a user material based on a finite element analysis. To simulate the effect of the large amount of heat generation at elements in the contact area due to the friction energy of the rotational tool-specimen interface on the equivalent stress-strain evolution in incremental forming, the Johnson-Cook (JC) model was applied and the results compared with equivalent stress-strain curves obtained from tensile tests at elevated temperatures. The finite element (FE) simulation results for a ductile fracture were compared with the experimental results for a (80 mm × 80 mm × 25 mm) square shape with a 45 and 60 deg wall angle, respectively, and a (80 mm × 80 mm × 20 mm) square shape with a 70 deg wall angle. The trends of the FE simulation results agreed quite well with the experimental results. Finally, the effects of the process parameters, i.e., the tool down-step and tool radius, on the ductile fracture value and FLC at fracture (FLCF) were also investigated using the FE simulation results.

  13. Incremental hierarchical discriminant regression.

    PubMed

    Weng, Juyang; Hwang, Wey-Shiuan

    2007-03-01

    This paper presents incremental hierarchical discriminant regression (IHDR) which incrementally builds a decision tree or regression tree for very high-dimensional regression or decision spaces by an online, real-time learning system. Biologically motivated, it is an approximate computational model for automatic development of associative cortex, with both bottom-up sensory inputs and top-down motor projections. At each internal node of the IHDR tree, information in the output space is used to automatically derive the local subspace spanned by the most discriminating features. Embedded in the tree is a hierarchical probability distribution model used to prune very unlikely cases during the search. The number of parameters in the coarse-to-fine approximation is dynamic and data-driven, enabling the IHDR tree to automatically fit data with unknown distribution shapes (thus, it is difficult to select the number of parameters up front). The IHDR tree dynamically assigns long-term memory to avoid the loss-of-memory problem typical with a global-fitting learning algorithm for neural networks. A major challenge for an incrementally built tree is that the number of samples varies arbitrarily during the construction process. An incrementally updated probability model, called sample-size-dependent negative-log-likelihood (SDNLL) metric is used to deal with large sample-size cases, small sample-size cases, and unbalanced sample-size cases, measured among different internal nodes of the IHDR tree. We report experimental results for four types of data: synthetic data to visualize the behavior of the algorithms, large face image data, continuous video stream from robot navigation, and publicly available data sets that use human defined features. PMID:17385628

  14. Modeling Enzymatic Reactions in Proteins.

    NASA Astrophysics Data System (ADS)

    Friesner, Richard

    2007-03-01

    We will discuss application of our density functional (DFT)-based QM/MM methodology to modeling a variety of protein active sites, including methane monooxygenase, myoglobin, and cytochrome P450. In addition to the calculation of intermediates, transition states, and rate constants, we will discuss modeling of reactions requiring protein conformational changes. Our methodology reliably achieves small errors as a result of imposition of the QM/MM boundary. However, the accuracy of DFT methods can vary significantly with the type of system under study. We will discuss a novel approach to the reduction of errors in gradient corrected and hybrid DFT functionals, using empirical localized orbital corrections (DFT-LOC), which addresses this problem effectively. For example, the mean unsigned error in atomization energies for the G3 data set using the B3LYP-LOC model is 0.8 kcal/mole, as compared with 4.8 kcal/mole for B3LYP and 1.0 kcal/mole for G3 theory.

  15. Model parameter estimation approach based on incremental analysis for lithium-ion batteries without using open circuit voltage

    NASA Astrophysics Data System (ADS)

    Wu, Hongjie; Yuan, Shifei; Zhang, Xi; Yin, Chengliang; Ma, Xuerui

    2015-08-01

    To improve the suitability of lithium-ion battery model under varying scenarios, such as fluctuating temperature and SoC variation, dynamic model with parameters updated realtime should be developed. In this paper, an incremental analysis-based auto regressive exogenous (I-ARX) modeling method is proposed to eliminate the modeling error caused by the OCV effect and improve the accuracy of parameter estimation. Then, its numerical stability, modeling error, and parametric sensitivity are analyzed at different sampling rates (0.02, 0.1, 0.5 and 1 s). To identify the model parameters recursively, a bias-correction recursive least squares (CRLS) algorithm is applied. Finally, the pseudo random binary sequence (PRBS) and urban dynamic driving sequences (UDDSs) profiles are performed to verify the realtime performance and robustness of the newly proposed model and algorithm. Different sampling rates (1 Hz and 10 Hz) and multiple temperature points (5, 25, and 45 °C) are covered in our experiments. The experimental and simulation results indicate that the proposed I-ARX model can present high accuracy and suitability for parameter identification without using open circuit voltage.

  16. Graphical assessment of incremental value of novel markers in prediction models: From statistical to decision analytical perspectives.

    PubMed

    Steyerberg, Ewout W; Vedder, Moniek M; Leening, Maarten J G; Postmus, Douwe; D'Agostino, Ralph B; Van Calster, Ben; Pencina, Michael J

    2015-07-01

    New markers may improve prediction of diagnostic and prognostic outcomes. We aimed to review options for graphical display and summary measures to assess the predictive value of markers over standard, readily available predictors. We illustrated various approaches using previously published data on 3264 participants from the Framingham Heart Study, where 183 developed coronary heart disease (10-year risk 5.6%). We considered performance measures for the incremental value of adding HDL cholesterol to a prediction model. An initial assessment may consider statistical significance (HR = 0.65, 95% confidence interval 0.53 to 0.80; likelihood ratio p < 0.001), and distributions of predicted risks (densities or box plots) with various summary measures. A range of decision thresholds is considered in predictiveness and receiver operating characteristic curves, where the area under the curve (AUC) increased from 0.762 to 0.774 by adding HDL. We can furthermore focus on reclassification of participants with and without an event in a reclassification graph, with the continuous net reclassification improvement (NRI) as a summary measure. When we focus on one particular decision threshold, the changes in sensitivity and specificity are central. We propose a net reclassification risk graph, which allows us to focus on the number of reclassified persons and their event rates. Summary measures include the binary AUC, the two-category NRI, and decision analytic variants such as the net benefit (NB). Various graphs and summary measures can be used to assess the incremental predictive value of a marker. Important insights for impact on decision making are provided by a simple graph for the net reclassification risk. PMID:25042996

  17. Small-Sample Robust Estimators of Noncentrality-Based and Incremental Model Fit

    ERIC Educational Resources Information Center

    Herzog, Walter; Boomsma, Anne

    2009-01-01

    Traditional estimators of fit measures based on the noncentral chi-square distribution (root mean square error of approximation [RMSEA], Steiger's [gamma], etc.) tend to overreject acceptable models when the sample size is small. To handle this problem, it is proposed to employ Bartlett's (1950), Yuan's (2005), or Swain's (1975) correction of the…

  18. Transport model of nucleon-nucleus reaction

    NASA Technical Reports Server (NTRS)

    Wilson, J. W.; Townsend, L. W.; Cucinotta, F. A.

    1986-01-01

    A simplified model of nucleon-nucleus reaction is developed and some of its properties are examined. Comparisons with proton production measured for targets of Al-27, Ni-58, Zr-90, and Bi-209 show some hope for developing an accurate model for these complex reactions. It is suggested that binding effects are the next step required for further development.

  19. Serpentinization reaction pathways: implications for modeling approach

    SciTech Connect

    Janecky, D.R.

    1986-01-01

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

  20. A Networks Approach to Modeling Enzymatic Reactions.

    PubMed

    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. PMID:27497170

  1. A model for astrophysical spallation reactions

    NASA Technical Reports Server (NTRS)

    Schmitt, W. F.; Ayres, C. L.; Merker, M.; Shen, B. S. P.

    1974-01-01

    A Monte-Carlo model (RENO) for spallation reactions is described which can treat both the spallations induced by a free nucleon and those induced by a complex nucleus. It differs from other such models in that it employs a discrete-nucleon representation of the nucleus and allows clusters of nucleons to form and to participate in the reaction. The RENO model is particularly suited for spallations involving the relatively light nuclei of astrophysical and cosmic-ray interest.

  2. Modeling of turbulent chemical reaction

    NASA Technical Reports Server (NTRS)

    Chen, J.-Y.

    1995-01-01

    Viewgraphs are presented on modeling turbulent reacting flows, regimes of turbulent combustion, regimes of premixed and regimes of non-premixed turbulent combustion, chemical closure models, flamelet model, conditional moment closure (CMC), NO(x) emissions from turbulent H2 jet flames, probability density function (PDF), departures from chemical equilibrium, mixing models for PDF methods, comparison of predicted and measured H2O mass fractions in turbulent nonpremixed jet flames, experimental evidence of preferential diffusion in turbulent jet flames, and computation of turbulent reacting flows.

  3. Source Apportionment of the Anthropogenic Increment to Ozone, Formaldehyde, and Nitrogen Dioxide by the Path-Integral Method in a 3D Model.

    PubMed

    Dunker, Alan M; Koo, Bonyoung; Yarwood, Greg

    2015-06-01

    The anthropogenic increment of a species is the difference in concentration between a base-case simulation with all emissions included and a background simulation without the anthropogenic emissions. The Path-Integral Method (PIM) is a new technique that can determine the contributions of individual anthropogenic sources to this increment. The PIM was applied to a simulation of O3 formation in July 2030 in the U.S., using the Comprehensive Air Quality Model with Extensions and assuming advanced controls on light-duty vehicles (LDVs) and other sources. The PIM determines the source contributions by integrating first-order sensitivity coefficients over a range of emissions, a path, from the background case to the base case. There are many potential paths, with each representing a specific emission-control strategy leading to zero anthropogenic emissions, i.e., controlling all sources together versus controlling some source(s) preferentially are different paths. Three paths were considered, and the O3, formaldehyde, and NO2 anthropogenic increments were apportioned to five source categories. At rural and urban sites in the eastern U.S. and for all three paths, point sources typically have the largest contribution to the O3 and NO2 anthropogenic increments, and either LDVs or area sources, the smallest. Results for formaldehyde are more complex. PMID:25938820

  4. Mathematical model to predict drivers' reaction speeds.

    PubMed

    Long, Benjamin L; Gillespie, A Isabella; Tanaka, Martin L

    2012-02-01

    Mental distractions and physical impairments can increase the risk of accidents by affecting a driver's ability to control the vehicle. In this article, we developed a linear mathematical model that can be used to quantitatively predict drivers' performance over a variety of possible driving conditions. Predictions were not limited only to conditions tested, but also included linear combinations of these tests conditions. Two groups of 12 participants were evaluated using a custom drivers' reaction speed testing device to evaluate the effect of cell phone talking, texting, and a fixed knee brace on the components of drivers' reaction speed. Cognitive reaction time was found to increase by 24% for cell phone talking and 74% for texting. The fixed knee brace increased musculoskeletal reaction time by 24%. These experimental data were used to develop a mathematical model to predict reaction speed for an untested condition, talking on a cell phone with a fixed knee brace. The model was verified by comparing the predicted reaction speed to measured experimental values from an independent test. The model predicted full braking time within 3% of the measured value. Although only a few influential conditions were evaluated, we present a general approach that can be expanded to include other types of distractions, impairments, and environmental conditions. PMID:22431214

  5. Incremental Contingency Planning

    NASA Technical Reports Server (NTRS)

    Dearden, Richard; Meuleau, Nicolas; Ramakrishnan, Sailesh; Smith, David E.; Washington, Rich

    2003-01-01

    There has been considerable work in AI on planning under uncertainty. However, this work generally assumes an extremely simple model of action that does not consider continuous time and resources. These assumptions are not reasonable for a Mars rover, which must cope with uncertainty about the duration of tasks, the energy required, the data storage necessary, and its current position and orientation. In this paper, we outline an approach to generating contingency plans when the sources of uncertainty involve continuous quantities such as time and resources. The approach involves first constructing a "seed" plan, and then incrementally adding contingent branches to this plan in order to improve utility. The challenge is to figure out the best places to insert contingency branches. This requires an estimate of how much utility could be gained by building a contingent branch at any given place in the seed plan. Computing this utility exactly is intractable, but we outline an approximation method that back propagates utility distributions through a graph structure similar to that of a plan graph.

  6. Modeling coal chemistry: One electron catalytic reactions

    SciTech Connect

    Farcasiu, M.; Smith, C.; Hunter, E.A. )

    1991-01-01

    The complexity of the coal structure, in general, and of its organic part, in particular, prevents a rigorous study of coal chemistry. The use of model compounds with less complicated chemical structures to model specific reactions relevant to coal transformation into useful products is necessary and helpful. This is true, however, only if the modeling is properly applied and especially if the results are not excessively extrapolated to all aspects of coal reactivity. The emphasis on all catalytic routes in coal liquefaction has enhanced the interest in the study of the chemistry involved in heterogeneous catalytic reactions relevant to the first stage, solubilization, of coal. One of the important reactions associated with this first stage is the cleavage of carbon-carbon bonds linking aromatic rings with aliphatic moieties. In previous publications (1,2,3) we have used a model compound 4-(l-naphthylmethyl)bibenzyl (1) in which the bond linking the naphthalene ring to a methylene carbon can be selectively cleaved by specific catalysts (i.e. carbon materials, some iron catalysts) at temperatures at which thermal, free radical-initiated reactions, do not take place. Our data suggest that the above-mentioned catalytic cleavage is initiated by the ion radical of 1, with the unpaired electron localized in the naphthalene ring.

  7. Modeling coal chemistry: One electron catalytic reactions

    SciTech Connect

    Farcasiu, M.; Smith, C.; Hunter, E.A.

    1991-12-31

    The complexity of the coal structure, in general, and of its organic part, in particular, prevents a rigorous study of coal chemistry. The use of model compounds with less complicated chemical structures to model specific reactions relevant to coal transformation into useful products is necessary and helpful. This is true, however, only if the modeling is properly applied and especially if the results are not excessively extrapolated to all aspects of coal reactivity. The emphasis on all catalytic routes in coal liquefaction has enhanced the interest in the study of the chemistry involved in heterogeneous catalytic reactions relevant to the first stage, solubilization, of coal. One of the important reactions associated with this first stage is the cleavage of carbon-carbon bonds linking aromatic rings with aliphatic moieties. In previous publications (1,2,3) we have used a model compound 4-(l-naphthylmethyl)bibenzyl (1) in which the bond linking the naphthalene ring to a methylene carbon can be selectively cleaved by specific catalysts (i.e. carbon materials, some iron catalysts) at temperatures at which thermal, free radical-initiated reactions, do not take place. Our data suggest that the above-mentioned catalytic cleavage is initiated by the ion radical of 1, with the unpaired electron localized in the naphthalene ring.

  8. Competing reaction model with many absorbing configurations.

    PubMed

    de Andrade, M F; Figueiredo, W

    2010-02-01

    We study a competitive reaction model between two monomers A and B on a linear lattice. We assume that monomer A can react with a nearest-neighbor monomer A or B , but reactions between monomers of type B are prohibited. We include in our model lateral interactions between monomers as well as the effects of temperature of the catalyst. The model is considered in the adsorption controlled limit, where the reaction rate is infinitely larger than the adsorption rate of the monomers. We employ site and pair mean-field approximations as well as static Monte Carlo simulations. We determine the phase diagram of the model in the plane y_{A} versus temperature, where y_{A} is the probability that a monomer of the type A arrives at the surface. This phase diagram shows regions of active and absorbing states separated by a line of continuous phase transitions. Despite the absorbing state of the model to be strongly dependent on temperature, we show that the static critical exponents of the model belong to the same universality class of the directed percolation. PMID:20365537

  9. Reaction Wheel Disturbance Model Extraction Software - RWDMES

    NASA Technical Reports Server (NTRS)

    Blaurock, Carl

    2009-01-01

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

  10. Theory and Modeling of Asymmetric Catalytic Reactions.

    PubMed

    Lam, Yu-Hong; Grayson, Matthew N; Holland, Mareike C; Simon, Adam; Houk, K N

    2016-04-19

    Modern density functional theory and powerful contemporary computers have made it possible to explore complex reactions of value in organic synthesis. We describe recent explorations of mechanisms and origins of stereoselectivities with density functional theory calculations. The specific functionals and basis sets that are routinely used in computational studies of stereoselectivities of organic and organometallic reactions in our group are described, followed by our recent studies that uncovered the origins of stereocontrol in reactions catalyzed by (1) vicinal diamines, including cinchona alkaloid-derived primary amines, (2) vicinal amidophosphines, and (3) organo-transition-metal complexes. Two common cyclic models account for the stereoselectivity of aldol reactions of metal enolates (Zimmerman-Traxler) or those catalyzed by the organocatalyst proline (Houk-List). Three other models were derived from computational studies described in this Account. Cinchona alkaloid-derived primary amines and other vicinal diamines are venerable asymmetric organocatalysts. For α-fluorinations and a variety of aldol reactions, vicinal diamines form enamines at one terminal amine and activate electrophilically with NH(+) or NF(+) at the other. We found that the stereocontrolling transition states are cyclic and that their conformational preferences are responsible for the observed stereoselectivity. In fluorinations, the chair seven-membered cyclic transition states is highly favored, just as the Zimmerman-Traxler chair six-membered aldol transition state controls stereoselectivity. In aldol reactions with vicinal diamine catalysts, the crown transition states are favored, both in the prototype and in an experimental example, shown in the graphic. We found that low-energy conformations of cyclic transition states occur and control stereoselectivities in these reactions. Another class of bifunctional organocatalysts, the vicinal amidophosphines, catalyzes the (3 + 2) annulation

  11. No-Core Shell Model and Reactions

    SciTech Connect

    Navratil, Petr; Ormand, W. Erich; Caurier, Etienne; Bertulani, Carlos

    2005-10-14

    There has been a significant progress in ab initio approaches to the structure of light nuclei. Starting from realistic two- and three-nucleon interactions the ab initio no-core shell model (NCSM) can predict low-lying levels in p-shell nuclei. It is a challenging task to extend ab initio methods to describe nuclear reactions. In this contribution, we present a brief overview of the NCSM with examples of recent applications as well as the first steps taken toward nuclear reaction applications. In particular, we discuss cross section calculations of p+6Li and 6He+p scattering as well as a calculation of the astrophysically important 7Be(p,{gamma})8B S-factor.

  12. No-Core Shell Model and Reactions

    SciTech Connect

    Navratil, P; Ormand, W E; Caurier, E; Bertulani, C

    2005-04-29

    There has been a significant progress in ab initio approaches to the structure of light nuclei. Starting from realistic two- and three-nucleon interactions the ab initio no-core shell model (NCSM) can predict low-lying levels in p-shell nuclei. It is a challenging task to extend ab initio methods to describe nuclear reactions. In this contribution, we present a brief overview of the NCSM with examples of recent applications as well as the first steps taken toward nuclear reaction applications. In particular, we discuss cross section calculations of p+{sup 6}Li and {sup 6}He+p scattering as well as a calculation of the astrophysically important {sup 7}Be(p, {gamma}){sup 8}B S-factor.

  13. Airborne observed and receptor-oriented modelled urban increments of anthropogenic CO2, CO and NOX concentrations in the megacity of London in summer 2012

    NASA Astrophysics Data System (ADS)

    Font Font, Anna Maria; Morguí, Josep Anton; Lee, James; McQuaid, Jim B.; Barratt, Benjamin

    2014-05-01

    A better characterization of the emissions and the dynamics of anthropogenic CO2 in large-urban centres are needed to implement more effective mitigation measures to combat climate change. This study aims to establish a representative emissions ratio of anthropogenic CO2 (CO2ff) in the megacity of London using CO and NOX as tracers. Observations of CO2, CO and NOX mixing ratios obtained onboard the NERC-ARSF aircraft undertaken on 12 July 2012 over the city of London were used. Airborne observations were taken at ~380 m along four transects crossing London, two in the morning (10:30 to 12:30 GMT) and two in the afternoon (15:30-16:30 GMT). The ratio of the amounts of CO and CO2 in excess of natural abundances (denoted as ΔCO and ΔCO2, respectively) from the airborne observations was used to determine the fraction of CO2 derived from burning fossil fuels (CO2ff). Total observations of CO and CO2 were compared to NOX observations and background concentrations were determined as the intercept when NOX mixing ratios equalled zero derived from standardised major axis linear regression. Excess concentrations were calculated by subtracting total amounts minus the background. ΔCO showed good correlation with ΔCO2 in the morning transects (R=0.95) but not in the afternoon (R=-0.50). The mean (±1σ) CO/CO2ff was derived from linear regression using the morning measurements and valued 5.0±0.4 ppb ppm-1. Lagrangian Particle Dispersion (LPD) simulations in backward mode were undertaken to model urban increments of anthropogenic CO2 and CO and to calculate the emissions ratio from the emissions inventory EDGAR v4.2. The LPD model FLEXPART was run with the meteorological data from the European Centre for Medium-Range Weather Forecasts (spatial resolution of 0.2 x 0.2 degrees; 91 vertical levels) and multiplied with the EDGAR emissions inventory (spatial resolution 0.1 x 0.1 degrees) to obtain an increment at each receptor point along the transects. Annual and temporal

  14. Thermodynamic performance for a chemical reactions model

    NASA Astrophysics Data System (ADS)

    Gonzalez-Narvaez, R. E.; Sánchez-Salas, N.; Chimal-Eguía, J. C.

    2015-01-01

    This paper presents the analysis efficiency of a chemical reaction model of four states, such that their activated states can occur at any point (fixed but arbitrary) of the transition from one state to another. This mechanism operates under a single heat reservoir temperature, unlike the internal combustion engines where there are two thermal sources. Different efficiencies are compared to this model, which operate at different optimum engine regimes. Thus, some analytical methods are used to give an approximate expression, facilitating the comparison between them. Finally, the result is compared with that obtained by other authors considered a general model of an isothermal molecular machine. Taking into account the above, the results seems to follow a similar behaviour for all the optimized engines, which resemble that observed in the case of heat engine efficiencies.

  15. Photochemical reactions of various model protocell systems

    NASA Technical Reports Server (NTRS)

    Folsome, C. E.

    1986-01-01

    Models for the emergence of cellular life on the primitive Earth, and for physical environments of that era have been studied that embody these assumptions: (1) pregenetic cellular forms were phase-bounded systems primarily photosynthetic in nature, and (2) the early Earth environment was anoxic (lacking appreciable amounts of free hydrogen). It was found that organic structures can also be formed under anoxic conditions (N2, CO3=, H2O) by protracted longwavelength UV radiation. Apparently these structures form initially as organic layers upon CaCO3 crystalloids. The question remains as to whether the UV photosynthetic ability of such phase bounded structures is a curiosity, or a general property of phase bounded systems which is of direct interest to the emergence of cellular life. The question of the requirement and sailient features of a phase boundary for UV photosynthetic abilities was addressed by searching for similar general physical properties which might be manifest in a variety of other simple protocell-like structures. Since it has been shown that laboratory protocell models can effect the UV photosynthesis of low molecular weight compounds, this reaction is being used as an assay to survey other types of structures for similar UV photosynthetic reactions. Various kinds of structures surveyed are: (1) proteinoids; (2) liposomes; (3) reconstituted cell membrane spheroids; (4) coacervates; and (5) model protocells formed under anoxic conditions.

  16. Modeling stochasticity in biochemical reaction networks

    NASA Astrophysics Data System (ADS)

    Constantino, P. H.; Vlysidis, M.; Smadbeck, P.; Kaznessis, Y. N.

    2016-03-01

    Small biomolecular systems are inherently stochastic. Indeed, fluctuations of molecular species are substantial in living organisms and may result in significant variation in cellular phenotypes. The chemical master equation (CME) is the most detailed mathematical model that can describe stochastic behaviors. However, because of its complexity the CME has been solved for only few, very small reaction networks. As a result, the contribution of CME-based approaches to biology has been very limited. In this review we discuss the approach of solving CME by a set of differential equations of probability moments, called moment equations. We present different approaches to produce and to solve these equations, emphasizing the use of factorial moments and the zero information entropy closure scheme. We also provide information on the stability analysis of stochastic systems. Finally, we speculate on the utility of CME-based modeling formalisms, especially in the context of synthetic biology efforts.

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

    ERIC Educational Resources Information Center

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

    2016-01-01

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

  18. Model for reaction kinetics in pyrolysis of wood

    SciTech Connect

    Ahuja, P.; Singh, P.C.; Upadhyay, S.N.; Kumar, S.

    1996-12-31

    A reaction model for the pyrolysis of small and large particles of wood Is developed. The chemical reactions that take place when biomass is pyrolyzed are the devolatilization reactions (primary) and due to the vapour-solid interactions (secondary). In the case of small particles, when the volatiles are immediately removed by the purge gas, only primary reactions occur and the reaction model is described by weight loss and char forming reactions. The of heterogeneous secondary reactions occur in the case of large particles due to the interaction between the volatiles and the hot nascent primary char. A chain reaction mechanism of secondary char formation is proposed. The model takes both the volatiles retention time and cracking and repolymerization reactions of the vapours with the decomposing solid as well as autocatalysis into consideration. 7 refs., 3 figs., 2 tabs.

  19. Incremental geriatric assessment.

    PubMed

    Ensberg, Mark; Gerstenlauer, Cynthia

    2005-09-01

    Older adults value (1) independence and the ability to make their own decisions, (2) mobility (the ability to travel outside or simply inside the home), (3) family and friends and the time spent with those persons who are important to them, (4) ethnicity, religion, and spirituality, and (5) home, wherever that might be. The importance of recognizing each person's individuality cannot be overemphasized. The method of incremental assessment presented in this article and summarized in Box 9 is intended to provide the office-based clinician with sufficient information to make decisions regarding the preventive, therapeutic, rehabilitative, and supportive goals of care. IADL and nutritional triggers are used to identify early signs of dysfunction in the home environment. The strengths and weaknesses of cognitive, physical, psychosocial, and spiritual aspects of function are examined in an incremental manner. Health care providers determine whether there is a match between the person's functional capabilities, the available support network, and the home environment. The approach prompts appropriate use of services needed by older adults who are either at risk for becoming, or already are, chronically ill, disabled, and functionally dependent. Use of validated assessment tools provides structure for the assessment process, helps assure consistency, and provides a mechanism for periodic re-evaluation. The assessment approaches also foster a common language for the health care team and consist of measurable parameters that can be used to monitor outcomes. The clinician should be flexible and realize that the assessment or the tools may need to be modified depending on the circumstances. PMID:16140119

  20. Evaluation of incremental reactivity and its uncertainty in Southern California.

    PubMed

    Martien, Philip T; Harley, Robert A; Milford, Jana B; Russell, Armistead G

    2003-04-15

    The incremental reactivity (IR) and relative incremental reactivity (RIR) of carbon monoxide and 30 individual volatile organic compounds (VOC) were estimated for the South Coast Air Basin using two photochemical air quality models: a 3-D, grid-based model and a vertically resolved trajectory model. Both models include an extended version of the SAPRC99 chemical mechanism. For the 3-D modeling, the decoupled direct method (DDM-3D) was used to assess reactivities. The trajectory model was applied to estimate uncertainties in reactivities due to uncertainties in chemical rate parameters, deposition parameters, and emission rates using Monte Carlo analysis with Latin hypercube sampling. For most VOC, RIRs were found to be consistent in rankings with those produced by Carter using a box model. However, 3-D simulations show that coastal regions, upwind of most of the emissions, have comparatively low IR but higher RIR than predicted by box models for C4-C5 alkenes and carbonyls that initiate the production of HOx radicals. Biogenic VOC emissions were found to have a lower RIR than predicted by box model estimates, because emissions of these VOC were mostly downwind of the areas of primary ozone production. Uncertainties in RIR of individual VOC were found to be dominated by uncertainties in the rate parameters of their primary oxidation reactions. The coefficient of variation (COV) of most RIR values ranged from 20% to 30%, whereas the COV of absolute incremental reactivity ranged from about 30% to 40%. In general, uncertainty and variability both decreased when relative rather than absolute reactivity metrics were used. PMID:12731843

  1. Isolating the roles of different forcing agents in global stratospheric temperature changes using model integrations with incrementally added single forcings

    NASA Astrophysics Data System (ADS)

    Aquila, V.; Swartz, W. H.; Waugh, D. W.; Colarco, P. R.; Pawson, S.; Polvani, L. M.; Stolarski, R. S.

    2016-07-01

    Satellite instruments show a cooling of global stratospheric temperatures over the whole data record (1979-2014). This cooling is not linear and includes two descending steps in the early 1980s and mid-1990s. The 1979-1995 period is characterized by increasing concentrations of ozone-depleting substances (ODSs) and by the two major volcanic eruptions of El Chichón (1982) and Mount Pinatubo (1991). The 1995-present period is characterized by decreasing ODS concentrations and by the absence of major volcanic eruptions. Greenhouse gas (GHG) concentrations increase over the whole time period. In order to isolate the roles of different forcing agents in the global stratospheric temperature changes, we performed a set of simulations using the NASA Goddard Earth Observing System Chemistry-Climate Model with prescribed sea surface temperatures. We find that in our model simulations the cooling of the stratosphere from 1979 to present is mostly driven by changes in GHG concentrations in the middle and upper stratosphere and by GHG and ODS changes in the lower stratosphere. While the cooling trend caused by increasing GHGs is roughly constant over the satellite era, changing ODS concentrations cause a significant stratospheric cooling only up to the mid-1990s, when they start to decrease because of the implementation of the Montreal Protocol. Sporadic volcanic events and the solar cycle have a distinct signature in the time series of stratospheric temperature anomalies but do not play a statistically significant role in the long-term trends from 1979 to 2014. Several factors combine to produce the step-like behavior in the stratospheric temperatures: in the lower stratosphere, the flattening starting in the mid-1990s is due to the decrease in ozone-depleting substances; Mount Pinatubo and the solar cycle cause the abrupt steps through the aerosol-associated warming and the volcanically induced ozone depletion. In the middle and upper stratosphere, changes in solar

  2. A generalized kinetic model for heterogeneous gas-solid reactions.

    PubMed

    Xu, Zhijie; Sun, Xin; Khaleel, Mohammad A

    2012-08-21

    We present a generalized kinetic model for gas-solid heterogeneous reactions taking place at the interface between two phases. The model studies the reaction kinetics by taking into account the reactions at the interface, as well as the transport process within the product layer. The standard unreacted shrinking core model relies on the assumption of quasi-static diffusion that results in a steady-state concentration profile of gas reactant in the product layer. By relaxing this assumption and resolving the entire problem, general solutions can be obtained for reaction kinetics, including the reaction front velocity and the conversion (volume fraction of reacted solid). The unreacted shrinking core model is shown to be accurate and in agreement with the generalized model for slow reaction (or fast diffusion), low concentration of gas reactant, and small solid size. Otherwise, a generalized kinetic model should be used. PMID:22920132

  3. A generalized kinetic model for heterogeneous gas-solid reactions

    NASA Astrophysics Data System (ADS)

    Xu, Zhijie; Sun, Xin; Khaleel, Mohammad A.

    2012-08-01

    We present a generalized kinetic model for gas-solid heterogeneous reactions taking place at the interface between two phases. The model studies the reaction kinetics by taking into account the reactions at the interface, as well as the transport process within the product layer. The standard unreacted shrinking core model relies on the assumption of quasi-static diffusion that results in a steady-state concentration profile of gas reactant in the product layer. By relaxing this assumption and resolving the entire problem, general solutions can be obtained for reaction kinetics, including the reaction front velocity and the conversion (volume fraction of reacted solid). The unreacted shrinking core model is shown to be accurate and in agreement with the generalized model for slow reaction (or fast diffusion), low concentration of gas reactant, and small solid size. Otherwise, a generalized kinetic model should be used.

  4. Stationary cell size distributions and mean protein chain length distributions of Archaea, Bacteria and Eukaryotes described with an increment model in terms of irreversible thermodynamics

    NASA Astrophysics Data System (ADS)

    Kilian, H. G.; Gruler, H.; Bartkowiak, D.; Kaufmann, D.

    2005-07-01

    In terms of an increment model irreversible thermodynamics allows to formulate general relations of stationary cell size distributions observed in growing colonies. The treatment is based on the following key postulates: i) The growth dynamics covers a broad spectrum of fast and slow processes. ii) Slow processes are considered to install structural patterns that operate in short periods as temporary stationary states of reference in the sense of irreversible thermodynamics. iii) Distortion during growth is balanced out via the many fast processes until an optimized stationary state is achieved. The relation deduced identifies the numerous different stationary patterns as equivalents, predicting that they should fall on one master curve. Stationary cell size distributions of different cell types, like Hyperphilic archaea, E. coli (Prokaryotes) and S. cerevisiae (Eukaryotes), altogether taken from the literature, are in fact consistently described. As demanded by the model they agree together with the same master curve. Considering the “protein factories” as subsystems of cells the mean protein chain length distributions deduced from completely sequenced genomes should be optimized. In fact, the mean course can be described with analogous relations as used above. Moreover, the master curve fits well to the patterns of different species of Archaea, Bacteria and Eukaryotes. General consequences are discussed.

  5. Directed Incremental Symbolic Execution

    NASA Technical Reports Server (NTRS)

    Person, Suzette; Yang, Guowei; Rungta, Neha; Khurshid, Sarfraz

    2011-01-01

    The last few years have seen a resurgence of interest in the use of symbolic execution -- a program analysis technique developed more than three decades ago to analyze program execution paths. Scaling symbolic execution and other path-sensitive analysis techniques to large systems remains challenging despite recent algorithmic and technological advances. An alternative to solving the problem of scalability is to reduce the scope of the analysis. One approach that is widely studied in the context of regression analysis is to analyze the differences between two related program versions. While such an approach is intuitive in theory, finding efficient and precise ways to identify program differences, and characterize their effects on how the program executes has proved challenging in practice. In this paper, we present Directed Incremental Symbolic Execution (DiSE), a novel technique for detecting and characterizing the effects of program changes. The novelty of DiSE is to combine the efficiencies of static analysis techniques to compute program difference information with the precision of symbolic execution to explore program execution paths and generate path conditions affected by the differences. DiSE is a complementary technique to other reduction or bounding techniques developed to improve symbolic execution. Furthermore, DiSE does not require analysis results to be carried forward as the software evolves -- only the source code for two related program versions is required. A case-study of our implementation of DiSE illustrates its effectiveness at detecting and characterizing the effects of program changes.

  6. Polymerization as a Model Chain Reaction

    ERIC Educational Resources Information Center

    Morton, Maurice

    1973-01-01

    Describes the features of the free radical, anionic, and cationic mechanisms of chain addition polymerization. Indicates that the nature of chain reactions can be best taught through the study of macromolecules. (CC)

  7. Sustained inflation and incremental mean airway pressure trial during conventional and high-frequency oscillatory ventilation in a large porcine model of acute respiratory distress syndrome

    PubMed Central

    Muellenbach, Ralf M; Kredel, Markus; Zollhoefer, Bernd; Wunder, Christian; Roewer, Norbert; Brederlau, Joerg

    2006-01-01

    Background To compare the effect of a sustained inflation followed by an incremental mean airway pressure trial during conventional and high-frequency oscillatory ventilation on oxygenation and hemodynamics in a large porcine model of early acute respiratory distress syndrome. Methods Severe lung injury (Ali) was induced in 18 healthy pigs (55.3 ± 3.9 kg, mean ± SD) by repeated saline lung lavage until PaO2 decreased to less than 60 mmHg. After a stabilisation period of 60 minutes, the animals were randomly assigned to two groups: Group 1 (Pressure controlled ventilation; PCV): FIO2 = 1.0, PEEP = 5 cmH2O, VT = 6 ml/kg, respiratory rate = 30/min, I:E = 1:1; group 2 (High-frequency oscillatory ventilation; HFOV): FIO2 = 1.0, Bias flow = 30 l/min, Amplitude = 60 cmH2O, Frequency = 6 Hz, I:E = 1:1. A sustained inflation (SI; 50 cmH2O for 60s) followed by an incremental mean airway pressure (mPaw) trial (steps of 3 cmH2O every 15 minutes) were performed in both groups until PaO2 no longer increased. This was regarded as full lung inflation. The mPaw was decreased by 3 cmH2O and the animals reached the end of the study protocol. Gas exchange and hemodynamic data were collected at each step. Results The SI led to a significant improvement of the PaO2/FiO2-Index (HFOV: 200 ± 100 vs. PCV: 58 ± 15 and TAli: 57 ± 12; p < 0.001) and PaCO2-reduction (HFOV: 42 ± 5 vs. PCV: 62 ± 13 and TAli: 55 ± 9; p < 0.001) during HFOV compared to lung injury and PCV. Augmentation of mPaw improved gas exchange and pulmonary shunt fraction in both groups, but at a significant lower mPaw in the HFOV treated animals. Cardiac output was continuously deteriorating during the recruitment manoeuvre in both study groups (HFOV: TAli: 6.1 ± 1 vs. T75: 3.4 ± 0.4; PCV: TAli: 6.7 ± 2.4 vs. T75: 4 ± 0.5; p < 0.001). Conclusion A sustained inflation followed by an incremental mean airway pressure trial in HFOV improved oxygenation at a lower mPaw than during conventional lung protective

  8. Reaction chain modeling of denitrification reactions during a push-pull test.

    PubMed

    Boisson, A; de Anna, P; Bour, O; Le Borgne, T; Labasque, T; Aquilina, L

    2013-05-01

    Field quantitative estimation of reaction kinetics is required to enhance our understanding of biogeochemical reactions in aquifers. We extended the analytical solution developed by Haggerty et al. (1998) to model an entire 1st order reaction chain and estimate the kinetic parameters for each reaction step of the denitrification process. We then assessed the ability of this reaction chain to model biogeochemical reactions by comparing it with experimental results from a push-pull test in a fractured crystalline aquifer (Ploemeur, French Brittany). Nitrates were used as the reactive tracer, since denitrification involves the sequential reduction of nitrates to nitrogen gas through a chain reaction (NO3(-)→NO2(-)→NO→N2O→N2) under anaerobic conditions. The kinetics of nitrate consumption and by-product formation (NO2(-), N2O) during autotrophic denitrification were quantified by using a reactive tracer (NO3(-)) and a non-reactive tracer (Br(-)). The formation of reaction by-products (NO2(-), N2O, N2) has not been previously considered using a reaction chain approach. Comparison of Br(-) and NO3(-) breakthrough curves showed that 10% of the injected NO3(-) molar mass was transformed during the 12 h experiment (2% into NO2(-), 1% into N2O and the rest into N2 and NO). Similar results, but with slower kinetics, were obtained from laboratory experiments in reactors. The good agreement between the model and the field data shows that the complete denitrification process can be efficiently modeled as a sequence of first order reactions. The 1st order kinetics coefficients obtained through modeling were as follows: k1=0.023 h(-1), k2=0.59 h(-1), k3=16 h(-1), and k4=5.5 h(-1). A next step will be to assess the variability of field reactivity using the methodology developed for modeling push-pull tracer tests. PMID:23500936

  9. Reaction chain modeling of denitrification reactions during a push-pull test

    NASA Astrophysics Data System (ADS)

    Boisson, A.; de Anna, P.; Bour, O.; Le Borgne, T.; Labasque, T.; Aquilina, L.

    2013-05-01

    Field quantitative estimation of reaction kinetics is required to enhance our understanding of biogeochemical reactions in aquifers. We extended the analytical solution developed by Haggerty et al. (1998) to model an entire 1st order reaction chain and estimate the kinetic parameters for each reaction step of the denitrification process. We then assessed the ability of this reaction chain to model biogeochemical reactions by comparing it with experimental results from a push-pull test in a fractured crystalline aquifer (Ploemeur, French Brittany). Nitrates were used as the reactive tracer, since denitrification involves the sequential reduction of nitrates to nitrogen gas through a chain reaction (NO3- → NO2- → NO → N2O → N2) under anaerobic conditions. The kinetics of nitrate consumption and by-product formation (NO2-, N2O) during autotrophic denitrification were quantified by using a reactive tracer (NO3-) and a non-reactive tracer (Br-). The formation of reaction by-products (NO2-, N2O, N2) has not been previously considered using a reaction chain approach. Comparison of Br- and NO3- breakthrough curves showed that 10% of the injected NO3- molar mass was transformed during the 12 h experiment (2% into NO2-, 1% into N2O and the rest into N2 and NO). Similar results, but with slower kinetics, were obtained from laboratory experiments in reactors. The good agreement between the model and the field data shows that the complete denitrification process can be efficiently modeled as a sequence of first order reactions. The 1st order kinetics coefficients obtained through modeling were as follows: k1 = 0.023 h- 1, k2 = 0.59 h- 1, k3 = 16 h- 1, and k4 = 5.5 h- 1. A next step will be to assess the variability of field reactivity using the methodology developed for modeling push-pull tracer tests.

  10. Incremental mixed lognormal-Gaussian 4D VAR

    NASA Astrophysics Data System (ADS)

    Forsythe, J.; Fletcher, S. J.; Kliewer, A.; Jones, A. S.

    2013-12-01

    One of the advances that allowed 4DVAR to be operational for synoptic numerical weather prediction was the introduction of incremental 4DVAR. This method assumes that the errors are additive and Gaussian in nature. However, as work recently has shown, there are errors which are multiplicative. A full field version of the 4DVAR equations have been derived and tested in a toy problem for the situation where there is a mix of Gaussian and lognormal background and observational errors. It is not straight-forward, however, to extend the incremental theory to multiplicative errors. One approach which has been suggested recently involves using a transform for the increment. It is shown here that the increment that is found is not the 'incremental mode', i.e. the most likely state for the increment, but rather a median state for the increment. To overcome the multiplicative nature of the errors we present a geometric tangent linear approximation which enables us to linearize the observation operator with respect to a consistent lognormal multiplicative increment. In this paper we present an equivalent incremental version of the mixed lognormal-Gaussian which is based upon finding the most-likely state for additive increments for the Gaussian variables and lognormal for the multiplicative lognormal variables. We test this new approach with the Lorenz 1963 model under different size observational errors and observation window lengths.

  11. Effect of reactions in small eddies on biomass gasification with eddy dissipation concept - Sub-grid scale reaction model.

    PubMed

    Chen, Juhui; Yin, Weijie; Wang, Shuai; Meng, Cheng; Li, Jiuru; Qin, Bai; Yu, Guangbin

    2016-07-01

    Large-eddy simulation (LES) approach is used for gas turbulence, and eddy dissipation concept (EDC)-sub-grid scale (SGS) reaction model is employed for reactions in small eddies. The simulated gas molar fractions are in better agreement with experimental data with EDC-SGS reaction model. The effect of reactions in small eddies on biomass gasification is emphatically analyzed with EDC-SGS reaction model. The distributions of the SGS reaction rates which represent the reactions in small eddies with particles concentration and temperature are analyzed. The distributions of SGS reaction rates have the similar trend with those of total reactions rates and the values account for about 15% of the total reactions rates. The heterogeneous reaction rates with EDC-SGS reaction model are also improved during the biomass gasification process in bubbling fluidized bed. PMID:27010338

  12. Modelling couplings between reaction, fluid flow and deformation: Kinetics

    NASA Astrophysics Data System (ADS)

    Malvoisin, Benjamin; Podladchikov, Yury Y.; Connolly, James A. D.

    2016-04-01

    Mineral assemblages out of equilibrium are commonly found in metamorphic rocks testifying of the critical role of kinetics for metamorphic reactions. As experimentally determined reaction rates in fluid-saturated systems generally indicate complete reaction in less than several years, i.e. several orders of magnitude faster than field-based estimates, metamorphic reaction kinetics are generally thought to be controlled by transport rather than by processes at the mineral surface. However, some geological processes like earthquakes or slow-slip events have shorter characteristic timescales, and transport processes can be intimately related to mineral surface processes. Therefore, it is important to take into account the kinetics of mineral surface processes for modelling fluid/rock interactions. Here, a model coupling reaction, fluid flow and deformation was improved by introducing a delay in the achievement of equilibrium. The classical formalism for dissolution/precipitation reactions was used to consider the influence of the distance from equilibrium and of temperature on the reaction rate, and a dependence on porosity was introduced to model evolution of reacting surface area during reaction. The fitting of experimental data for three reactions typically occurring in metamorphic systems (serpentine dehydration, muscovite dehydration and calcite decarbonation) indicates a systematic faster kinetics close from equilibrium on the dehydration side than on the hydration side. This effect is amplified through the porosity term in the reaction rate since porosity is formed during dehydration. Numerical modelling indicates that this difference in reaction rate close from equilibrium plays a key role in microtextures formation. The developed model can be used in a wide variety of geological systems where couplings between reaction, deformation and fluid flow have to be considered.

  13. Development of reaction models for ground-water systems

    USGS Publications Warehouse

    Plummer, L.N.; Parkhurst, D.L.; Thorstenson, D.C.

    1983-01-01

    Methods are described for developing geochemical reaction models from the observed chemical compositions of ground water along a hydrologic flow path. The roles of thermodynamic speciation programs, mass balance calculations, and reaction-path simulations in developing and testing reaction models are contrasted. Electron transfer is included in the mass balance equations to properly account for redox reactions in ground water. The mass balance calculations determine net mass transfer models which must be checked against the thermodynamic calculations of speciation and reaction-path programs. Although reaction-path simulations of ground-water chemistry are thermodynamically valid, they must be checked against the net mass transfer defined by the mass balance calculations. An example is given testing multiple reaction hypotheses along a flow path in the Floridan aquifer where several reaction models are eliminated. Use of carbon and sulfur isotopic data with mass balance calculations indicates a net reaction of incongruent dissolution of dolomite (dolomite dissolution with calcite precipitation) driven irreversibly by gypsum dissolution, accompanied by minor sulfate reduction, ferric hydroxide dissolution, and pyrite precipitation in central Florida. Along the flow path, the aquifer appears to be open to CO2 initially, and open to organic carbon at more distant points down gradient. ?? 1983.

  14. Modeling Second-Order Chemical Reactions using Cellular Automata

    NASA Astrophysics Data System (ADS)

    Hunter, N. E.; Barton, C. C.; Seybold, P. G.; Rizki, M. M.

    2012-12-01

    Cellular automata (CA) are discrete, agent-based, dynamic, iterated, mathematical computational models used to describe complex physical, biological, and chemical systems. Unlike the more computationally demanding molecular dynamics and Monte Carlo approaches, which use "force fields" to model molecular interactions, CA models employ a set of local rules. The traditional approach for modeling chemical reactions is to solve a set of simultaneous differential rate equations to give deterministic outcomes. CA models yield statistical outcomes for a finite number of ingredients. The deterministic solutions appear as limiting cases for conditions such as a large number of ingredients or a finite number of ingredients and many trials. Here we present a 2-dimensional, probabilistic CA model of a second-order gas phase reaction A + B → C, using a MATLAB basis. Beginning with a random distribution of ingredients A and B, formation of C emerges as the system evolves. The reaction rate can be varied based on the probability of favorable collisions of the reagents A and B. The model permits visualization of the conversion of reagents to products, and allows one to plot concentration vs. time for A, B and C. We test hypothetical reaction conditions such as: limiting reagents, the effects of reaction probabilities, and reagent concentrations on the reaction kinetics. The deterministic solutions of the reactions emerge as statistical averages in the limit of the large number of cells in the array. Modeling results for dynamic processes in the atmosphere will be presented.

  15. Assessing the Incremental Value of KABC-II Luria Model Scores in Predicting Achievement: What Do They Tell Us beyond the MPI?

    ERIC Educational Resources Information Center

    McGill, Ryan J.; Spurgin, Angelia R.

    2016-01-01

    The current study examined the incremental validity of the Luria interpretive scheme for the Kaufman Assessment Battery for Children-Second Edition (KABC-II) for predicting scores on the Kaufman Test of Educational Achievement-Second Edition (KTEA-II). All participants were children and adolescents (N = 2,025) drawn from the nationally…

  16. CHEMICAL REACTIONS SIMULATED BY GROUND-WATER-QUALITY MODELS.

    USGS Publications Warehouse

    Grove, David B.; Stollenwerk, Kenneth G.

    1987-01-01

    Recent literature concerning the modeling of chemical reactions during transport in ground water is examined with emphasis on sorption reactions. The theory of transport and reactions in porous media has been well documented. Numerous equations have been developed from this theory, to provide both continuous and sequential or multistep models, with the water phase considered for both mobile and immobile phases. Chemical reactions can be either equilibrium or non-equilibrium, and can be quantified in linear or non-linear mathematical forms. Non-equilibrium reactions can be separated into kinetic and diffusional rate-limiting mechanisms. Solutions to the equations are available by either analytical expressions or numerical techniques. Saturated and unsaturated batch, column, and field studies are discussed with one-dimensional, laboratory-column experiments predominating. A summary table is presented that references the various kinds of models studied and their applications in predicting chemical concentrations in ground waters.

  17. Supramolecular structures modeling photosynthetic reaction center function

    SciTech Connect

    Wasielewski, M.R.; Gaines, G.L. III; Gosztola, D.; Niemczyk, M.P.; Svec, W.A.

    1992-08-20

    Work in our laboratory has focused on the influence of solvent motion on the rates and energetics of photochemical charge separation in glassy solids. The efficiencies of many nonadiabatic electron transfer reactions involving photochemical electron donors with relatively low excited state energies, such as porphyrins and chlorophylls, are poor in the solid state. Recent work has shown that placing a porphyrin-acceptor system in a glassy solid at low temperature significantly raises the energy of ks ion-pair state. This destabilization can be as much as 0.8 eV relative to the ion pair state energy in a polar liquid. This contrasts sharply with photosynthetic reaction centers, which maintain medium-independent electron transfer rates with relatively small free energies of charge separation. Using this information we have set out to design photochemical systems that produce long-lived radical ion pairs in glassy solids with high quantum efficiency. These systems maintain their efficiency when placed in other glassy matrices, such as polymers. An important consequence of this effort is the design of molecules that minimize the electronic interaction between the oxidized donor and reduced acceptor. This minimization can be attained by careful design of the spacer groups linking the donor and acceptor and by using more than a single electron transfer step to increase the distance between the separated charges as is done in natural photosynthesis.

  18. Reactive radical facilitated reaction-diffusion modeling for holographic photopolymerization

    SciTech Connect

    Liu Jianhua; Pu Haihui; Gao Bin; Gao Hongyue; Yin Dejin; Dai Haitao

    2010-02-08

    A phenomenological concentration of reactive radical is proposed to take the role of curing light intensity in explicit proportion to the reaction rate for the conventional reaction-diffusion model. This revision rationally eliminates the theoretical defect of null reaction rate in modeling of the postcuring process, and facilitates the applicability of the model in the whole process of holographic photopolymerizations in photocurable monomer and nematic liquid crystal blend system. Excellent consistencies are obtained in both curing and postcuring processes between simulated and experimentally measured evolutions of the first order diffraction efficiency of the formed composite Bragg gratings.

  19. Anomalous Impact in Reaction-Diffusion Financial Models

    NASA Astrophysics Data System (ADS)

    Mastromatteo, I.; Tóth, B.; Bouchaud, J.-P.

    2014-12-01

    We generalize the reaction-diffusion model A +B → /0 in order to study the impact of an excess of A (or B ) at the reaction front. We provide an exact solution of the model, which shows that the linear response breaks down: the average displacement of the reaction front grows as the square root of the imbalance. We argue that this model provides a highly simplified but generic framework to understand the square-root impact of large orders in financial markets.

  20. Parallel incremental compilation. Doctoral thesis

    SciTech Connect

    Gafter, N.M.

    1990-06-01

    The time it takes to compile a large program has been a bottleneck in the software development process. When an interactive programming environment with an incremental compiler is used, compilation speed becomes even more important, but existing incremental compilers are very slow for some types of program changes. We describe a set of techniques that enable incremental compilation to exploit fine-grained concurrency in a shared-memory multi-processor and achieve asymptotic improvement over sequential algorithms. Because parallel non-incremental compilation is a special case of parallel incremental compilation, the design of a parallel compiler is a corollary of our result. Instead of running the individual phases concurrently, our design specifies compiler phases that are mutually sequential. However, each phase is designed to exploit fine-grained parallelism. By allowing each phase to present its output as a complete structure rather than as a stream of data, we can apply techniques such as parallel prefix and parallel divide-and-conquer, and we can construct applicative data structures to achieve sublinear execution time. Parallel algorithms for each phase of a compiler are presented to demonstrate that a complete incremental compiler can achieve execution time that is asymptotically less than sequential algorithms.

  1. Interference effects of aft reaction-control yaw jets on the aerodynamic characteristics of a space shuttle orbiter model at supersonic speeds

    NASA Technical Reports Server (NTRS)

    Covell, P. F.

    1983-01-01

    A wind tunnel investigation of the interference effects of aft reaction control system yaw jet plumes on a 0.0125 scale Space Shuttle orbiter model was conducted at Mach numbers from 2.50 to 4.50. Test variables included model angle of attack, model angle of sideslip, jet to free stream mass flow ratio, and number and position of operating jets. The aft reaction control jet plume creates a blockage above and behind the wing on the side in which the jet exhausts and results in flow separation on the wing upper surface and fuselage side. Positive pitching moment and side force increments and negative yawing moment and rolling moment increments due to the flow separations are incurred for left side firing jets, primarily at angles of attack above 10 deg. The yawing moment interference increments are favorable and result in a small jet thrust amplification. As a result of this investigation, the aft reaction control system was certified for operation at supersonic Mach numbers prior to the first flight of the space transportation system (STS-1).

  2. Modeling of alkali aggregate reaction effects in concrete dams

    SciTech Connect

    Capra, B.; Bournazel, J.P.; Bourdarot, E.

    1995-12-31

    Alkali Aggregate Reactions (AAR) are difficult to model due to the random distribution of the reactive sites and the imperfect knowledge of these chemical reactions. A new approach, using fracture mechanics and probabilities, capable to describe the anisotropic swelling of a structure is presented.

  3. EMPIRE: A Reaction Model Code for Nuclear Astrophysics

    NASA Astrophysics Data System (ADS)

    Palumbo, A.; Herman, M.; Capote, R.

    2014-06-01

    The correct modeling of abundances requires knowledge of nuclear cross sections for a variety of neutron, charged particle and γ induced reactions. These involve targets far from stability and are therefore difficult (or currently impossible) to measure. Nuclear reaction theory provides the only way to estimate values of such cross sections. In this paper we present application of the EMPIRE reaction code to nuclear astrophysics. Recent measurements are compared to the calculated cross sections showing consistent agreement for n-, p- and α-induced reactions of strophysical relevance.

  4. EMPIRE: A Reaction Model Code for Nuclear Astrophysics

    SciTech Connect

    Palumbo, A.; Herman, M.; Capote, R.

    2014-06-15

    The correct modeling of abundances requires knowledge of nuclear cross sections for a variety of neutron, charged particle and γ induced reactions. These involve targets far from stability and are therefore difficult (or currently impossible) to measure. Nuclear reaction theory provides the only way to estimate values of such cross sections. In this paper we present application of the EMPIRE reaction code to nuclear astrophysics. Recent measurements are compared to the calculated cross sections showing consistent agreement for n-, p- and α-induced reactions of strophysical relevance.

  5. Reading and a Diffusion Model Analysis of Reaction Time

    PubMed Central

    Naples, Adam; Katz, Leonard; Grigorenko, Elena L.

    2012-01-01

    Processing speed is associated with reading performance. However, the literature is not clear either on the definition of processing speed or on why and how it contributes to reading performance. In this study we demonstrated that processing speed, as measured by reaction time, is not a unitary construct. Using the diffusion model of two-choice reaction time, we assessed processing speed in a series of same-different reaction time tasks for letter and number strings. We demonstrated that the association between reaction time and reading performance is driven by processing speed for reading-related information, but not motor or sensory encoding speed. PMID:22612543

  6. The Sugar Model: Autocatalytic Activity of the Triose Ammonia Reaction

    NASA Astrophysics Data System (ADS)

    Weber, Arthur L.

    2007-04-01

    Reaction of triose sugars with ammonia under anaerobic conditions yielded autocatalytic products. The autocatalytic behavior of the products was examined by measuring the effect of the crude triose ammonia reaction product on the kinetics of a second identical triose ammonia reaction. The reaction product showed autocatalytic activity by increasing both the rate of disappearance of triose and the rate of formation of pyruvaldehyde, the product of triose dehydration. This synthetic process is considered a reasonable model of origin-of-life chemistry because it uses plausible prebiotic substrates, and resembles modern biosynthesis by employing the energized carbon groups of sugars to drive the synthesis of autocatalytic molecules.

  7. Heavy Ion Reaction Modeling for Hadrontherapy Applications

    SciTech Connect

    Cerutti, F.; Ferrari, A.; Enghardt, W.; Gadioli, E.; Mairani, A.; Parodi, K.; Sommerer, F.

    2007-10-26

    A comprehensive and reliable description of nucleus-nucleus interactions represents a crucial need in different interdisciplinary fields. In particular, hadrontherapy monitoring by means of in-beam positron emission tomography (PET) requires, in addition to measuring, the capability of calculating the activity of {beta}{sup +}-decaying nuclei produced in the irradiated tissue. For this purpose, in view of treatment monitoring at the Heidelberg Ion Therapy (HIT) facility, the transport and interaction Monte Carlo code FLUKA is a promising candidate. It is provided with the description of heavy ion reactions at intermediate and low energies by two specific event generators. In-beam PET experiments performed at GSI for a few beam-target combinations have been simulated and first comparisons between the measured and calculated {beta}{sup +}-activity are available.

  8. Spallation reactions: A successful interplay between modeling and applications

    NASA Astrophysics Data System (ADS)

    David, J.-C.

    2015-06-01

    The spallation reactions are a type of nuclear reaction which occur in space by interaction of the cosmic rays with interstellar bodies. The first spallation reactions induced with an accelerator took place in 1947 at the Berkeley cyclotron (University of California) with 200MeV deuterons and 400MeV alpha beams. They highlighted the multiple emission of neutrons and charged particles and the production of a large number of residual nuclei far different from the target nuclei. In the same year, R. Serber described the reaction in two steps: a first and fast one with high-energy particle emission leading to an excited remnant nucleus, and a second one, much slower, the de-excitation of the remnant. In 2010 IAEA organized a workshop to present the results of the most widely used spallation codes within a benchmark of spallation models. If one of the goals was to understand the deficiencies, if any, in each code, one remarkable outcome points out the overall high-quality level of some models and so the great improvements achieved since Serber. Particle transport codes can then rely on such spallation models to treat the reactions between a light particle and an atomic nucleus with energies spanning from few tens of MeV up to some GeV. An overview of the spallation reactions modeling is presented in order to point out the incomparable contribution of models based on basic physics to numerous applications where such reactions occur. Validations or benchmarks, which are necessary steps in the improvement process, are also addressed, as well as the potential future domains of development. Spallation reactions modeling is a representative case of continuous studies aiming at understanding a reaction mechanism and which end up in a powerful tool.

  9. On modelling nuclear reactions in meteorites

    NASA Technical Reports Server (NTRS)

    Ustinova, G. K.; Lavrukhina, A. K.

    1993-01-01

    An original method of experimental modeling depth distribution of radionuclides in sphere thick targets irradiated by protons in 4(pi)-geometry on JINR (Dubna) synchrocyclotron is described. Some results are presented.

  10. The future of computational modelling in reaction engineering.

    PubMed

    Kraft, Markus; Mosbach, Sebastian

    2010-08-13

    In this paper, we outline the future of modelling in reaction engineering. Specifically, we use the example of particulate emission formation in internal combustion engines to demonstrate what modelling can achieve at present, and to illustrate the ultimately inevitable steps that need to be taken in order to create a new generation of engineering models. PMID:20603373

  11. Modified version of the combined model of photonucleon reactions

    SciTech Connect

    Ishkhanov, B. S.; Orlin, V. N.

    2015-07-15

    A refined version of the combined photonucleon-reaction model is described. This version makes it possible to take into account the effect of structural features of the doorway dipole state on photonucleon reactions in the energy range of E{sub γ} ≤ 30 MeV. In relation to the previous version of the model, the treatment of isospin effects at the preequilibrium and evaporation reaction stages is refined; in addition, the description of the semidirect effect caused by nucleon emission from the doorway dipole state is improved. The model in question is used to study photonucleon reactions on the isotopes {sup 35-56}Ca and {sup 102-134}Sn in the energy range indicated above.

  12. NUCLEAR REACTION MODELING FOR RIA ISOL TARGET DESIGN

    SciTech Connect

    S. MASHNIK; ET AL

    2001-03-01

    Los Alamos scientists are collaborating with researchers at Argonne and Oak Ridge on the development of improved nuclear reaction physics for modeling radionuclide production in ISOL targets. This is being done in the context of the MCNPX simulation code, which is a merger of MCNP and the LAHET intranuclear cascade code, and simulates both nuclear reaction cross sections and radiation transport in the target. The CINDER code is also used to calculate the time-dependent nuclear decays for estimating induced radioactivities. They give an overview of the reaction physics improvements they are addressing, including intranuclear cascade (INC) physics, where recent high-quality inverse-kinematics residue data from GSI have led to INC spallation and fission model improvements; and preequilibrium reactions important in modeling (p,xn) and (p,xnyp) cross sections for the production of nuclides far from stability.

  13. Biomass torrefaction: modeling of reaction thermochemistry.

    PubMed

    Bates, Richard B; Ghoniem, Ahmed F

    2013-04-01

    Based on the evolution of volatile and solid products predicted by a previous model for willow torrefaction (Bates and Ghoniem, 2012) a thermochemical model has been developed to describe their thermal, chemical, and physical properties as well as the rates of heat release. The first stage of torrefaction, associated with hemicellulose decomposition, is exothermic releasing between 40 and 280 kJ/kginitial. The second stage is associated with the decomposition of the remaining lignocellulosic components, completes over a longer period, and is predicted to be either endothermic or exothermic depending on the temperature and assumed solid properties. Cumulative heat release increases with the degree of torrefaction quantified by the mass loss. The rate of mass loss and rate of heat release increase with higher temperatures. The higher heating value of volatiles produced during torrefaction was estimated to be between 4.4 and 16 MJ/kg increasing with the level of mass loss. PMID:23517903

  14. Incremental learning from stream data.

    PubMed

    He, Haibo; Chen, Sheng; Li, Kang; Xu, Xin

    2011-12-01

    Recent years have witnessed an incredibly increasing interest in the topic of incremental learning. Unlike conventional machine learning situations, data flow targeted by incremental learning becomes available continuously over time. Accordingly, it is desirable to be able to abandon the traditional assumption of the availability of representative training data during the training period to develop decision boundaries. Under scenarios of continuous data flow, the challenge is how to transform the vast amount of stream raw data into information and knowledge representation, and accumulate experience over time to support future decision-making process. In this paper, we propose a general adaptive incremental learning framework named ADAIN that is capable of learning from continuous raw data, accumulating experience over time, and using such knowledge to improve future learning and prediction performance. Detailed system level architecture and design strategies are presented in this paper. Simulation results over several real-world data sets are used to validate the effectiveness of this method. PMID:22057060

  15. Neocognitron capable of incremental learning.

    PubMed

    Fukushima, Kunihiko

    2004-01-01

    This paper proposes a new neocognitron that accepts incremental learning, without giving a severe damage to old memories or reducing learning speed. The new neocognitron uses a competitive learning, and the learning of all stages of the hierarchical network progresses simultaneously. To increase the learning speed, conventional neocognitrons of recent versions sacrificed the ability of incremental learning, and used a technique of sequential construction of layers, by which the learning of a layer started after the learning of the preceding layers had completely finished. If the learning speed is simply set high for the conventional neocognitron, simultaneous construction of layers produces many garbage cells, which become always silent after having finished the learning. The proposed neocognitron with a new learning method can prevent the generation of such garbage cells even with a high learning speed, allowing incremental learning. PMID:14690705

  16. Knockout reactions on p-shell nuclei for tests of structure and reaction models

    NASA Astrophysics Data System (ADS)

    Kuchera, A. N.; Bazin, D.; Babo, M.; Baumann, T.; Bowry, M.; Bradt, J.; Brown, J.; Deyoung, P. A.; Elman, B.; Finck, J. E.; Gade, A.; Grinyer, G. F.; Jones, M. D.; Lunderberg, E.; Redpath, T.; Rogers, W. F.; Stiefel, K.; Thoennessen, M.; Weisshaar, D.; Whitmore, K.

    2015-10-01

    A series of knockout reactions on p-shell nuclei were studied to extract exclusive cross sections and to investigate the neutron knockout mechanism. The measured cross sections provide stringent tests of shell model and ab initio calculations while measurements of neutron+residual coincidences test the accuracy and validity of reaction models used to predict cross sections. Six different beams ranging from A = 7 to 12 were produced at the NSCL totaling measurements of nine different reaction settings. The reaction settings were determined by the magnetic field of the Sweeper magnet which bends the residues into charged particle detectors. The reaction target was surrounded by the high efficiency CsI array, CAESAR, to tag gamma rays for cross section measurements of low-lying excited states. Additionally, knocked out neutrons were detected with MoNA-LISA in coincidence with the charged residuals. Preliminary results will be discussed. This work is partially supported by the National Science Foundation under Grant No. PHY11-02511 and the Department of Energy National Nuclear Security Administration under Award No. DE-NA0000979.

  17. A Lattice Boltzmann Model for Oscillating Reaction-Diffusion

    NASA Astrophysics Data System (ADS)

    Rodríguez-Romo, Suemi; Ibañez-Orozco, Oscar; Sosa-Herrera, Antonio

    2016-07-01

    A computational algorithm based on the lattice Boltzmann method (LBM) is proposed to model reaction-diffusion systems. In this paper, we focus on how nonlinear chemical oscillators like Belousov-Zhabotinsky (BZ) and the chlorite-iodide-malonic acid (CIMA) reactions can be modeled by LBM and provide with new insight into the nature and applications of oscillating reactions. We use Gaussian pulse initial concentrations of sulfuric acid in different places of a bidimensional reactor and nondiffusive boundary walls. We clearly show how these systems evolve to a chaotic attractor and produce specific pattern images that are portrayed in the reactions trajectory to the corresponding chaotic attractor and can be used in robotic control.

  18. Modeling Corrosion Reactions of Steel in a Dilute Carbonate Solution

    NASA Astrophysics Data System (ADS)

    Eliyan, Faysal Fayez; Alfantazi, Akram

    2016-02-01

    This research models the corrosion reactions of a high-strength steel in an aerated, dilute, carbonate solution during a single-cycle voltammetry. Based on a previous study (Eliyan et al. in J Mater Eng Perform 24(6):1-8, 2015) and a literature survey, the corrosion reactions of the cathodic reduction, anodic dissolution, and passivation, as well as the interfacial interactions and the chemistry of the corrosion products are illustrated in schematics. The paper provides a visual guide on the corrosion reactions for steel in carbonate solutions based on the available mechanistic details that were reported and are still being investigated in literature.

  19. A practical guide to modelling enzyme-catalysed reactions

    PubMed Central

    Lonsdale, Richard; Harvey, Jeremy N.; Mulholland, Adrian J.

    2012-01-01

    Molecular modelling and simulation methods are increasingly at the forefront of elucidating mechanisms of enzyme-catalysed reactions, and shedding light on the determinants of specificity and efficiency of catalysis. These methods have the potential to assist in drug discovery and the design of novel protein catalysts. This Tutorial Review highlights some of the most widely used modelling methods and some successful applications. Modelling protocols commonly applied in studying enzyme-catalysed reactions are outlined here, and some practical implications are considered, with cytochrome P450 enzymes used as a specific example. PMID:22278388

  20. Modeling mammary gland morphogenesis as a reaction-diffusion process.

    PubMed

    Grant, Mark R; Hunt, C Anthony; Xia, Lan; Fata, Jimmie E; Bissell, Mina J

    2004-01-01

    Mammary ducts are formed through a process of branching morphogenesis. We present results of experiments using a simulation model of this process, and discuss their implications for understanding mammary duct extension and bifurcation. The model is a cellular automaton approximation of a reaction-diffusion process in which matrix metalloproteinases represent the activator, inhibitors of matrix metalloproteinases represent the inhibitor, and growth factors serve as a substrate. We compare results from the simulation model with those from in-vivo experiments as part of an assessment of whether duct extension and bifurcation during morphogenesis may be a consequence of a reaction-diffusion mechanism mediated by MMPs and TIMPs. PMID:17271768

  1. The kinetic model for slow photoinduced electron transport in the reaction centers of purple bacteria.

    PubMed

    Serdenko, T V; Barabash, Y M; Knox, P P; Seifullina, N Kh

    2016-12-01

    The present work is related to the investigation of slow kinetics of electron transport in the reaction centers (RCs) of Rhodobacter sphaeroides. Experimental data on the absorption kinetics of aqueous solutions of reaction centers at different modes of photoexcitation are given. It is shown that the kinetics of oxidation and reduction of RCs are well described by the sum of three exponential functions. This allows to suggest a two-level kinetic model for electron transport in the RC as a system of four electron-conformational states which correspond to three balance differential equations combined with state equation. The solution of inverse problem made it possible to obtain the rate constant values in kinetic equations for different times and intensities of exciting light. Analysis of rate constant values in different modes of RC excitation allowed to suggest that two mechanisms of structural changes are involved in RC photo-oxidation. One mechanism leads to the increment of the rate of electron return, another one-to its drop. Structural changes were found out to occur in the RCs under incident light. After light was turned off, the reduction of RCs was determined by the second mechanism. PMID:27271854

  2. The kinetic model for slow photoinduced electron transport in the reaction centers of purple bacteria

    NASA Astrophysics Data System (ADS)

    Serdenko, T. V.; Barabash, Y. M.; Knox, P. P.; Seifullina, N. Kh.

    2016-06-01

    The present work is related to the investigation of slow kinetics of electron transport in the reaction centers (RCs) of Rhodobacter sphaeroides. Experimental data on the absorption kinetics of aqueous solutions of reaction centers at different modes of photoexcitation are given. It is shown that the kinetics of oxidation and reduction of RCs are well described by the sum of three exponential functions. This allows to suggest a two-level kinetic model for electron transport in the RC as a system of four electron-conformational states which correspond to three balance differential equations combined with state equation. The solution of inverse problem made it possible to obtain the rate constant values in kinetic equations for different times and intensities of exciting light. Analysis of rate constant values in different modes of RC excitation allowed to suggest that two mechanisms of structural changes are involved in RC photo-oxidation. One mechanism leads to the increment of the rate of electron return, another one—to its drop. Structural changes were found out to occur in the RCs under incident light. After light was turned off, the reduction of RCs was determined by the second mechanism.

  3. An Investigation of Model Catalyzed Hydrocarbon Formation Reactions

    SciTech Connect

    Tysoe, W. T.

    2001-05-02

    Work was focused on two areas aimed at understanding the chemistry of realistic catalytic systems: (1) The synthesis and characterization of model supported olefin metathesis catalysts. (2) Understanding the role of the carbonaceous layer present on Pd(111) single crystal model catalysts during reaction.

  4. Calculation of astrophysical spallation reactions using the RENO model

    NASA Technical Reports Server (NTRS)

    Ayres, C. L.; Schmitt, W. F.; Merker, M.; Shen, B. S. P.

    1974-01-01

    The RENO model for the Monte-Carlo treatment of astrophysical spallation reactions has been used to generate preliminary cross-sections for the purpose of illustrating the discrete-nucleon approach to spallation modeling and to exhibit differences between two versions of RENO. Comparisons with experimental, theoretical, and semiempirical data demonstrate the practicability of the discrete-nucleon approach.-

  5. Producers of Fast Incremental Space.

    ERIC Educational Resources Information Center

    Rensselaer Polytechnic Inst., Troy, NY. Center for Architectural Research.

    School districts sometimes need to add relatively small increments of high quality educational space to their existing physical facilities. For some of these situations, the portable or relocatable classroom is the answer; in other cases, the district needs different or more permanent space--quickly. This document comprises six charts that present…

  6. Thermal maturation of incrementally assembled plutons

    NASA Astrophysics Data System (ADS)

    Davis, J.; Coleman, D. S.; Heizler, M. T.

    2009-12-01

    The Cretaceous zoned intrusive suites of the Sierra Nevada batholith (SNB) were each assembled over 8-11 million years through incremental amalgamation of sheeted intrusions. Emplacement as small sheet-like increments inhibits development of a voluminous zone of melt bearing rock; instead the active magma body represents only a small portion of the total volume intruded. Plutons formed incrementally will have a protracted thermal history (T-t) that can be elucidated using thermochronologic techniques yielding insights into the thermal evolution of the lithosphere at magma chamber-pluton scales. Thermal histories are derived for plutons from the dike-like John Muir Intrusive Suite (JMIS) and the laccolithic Mount Whitney Intrusive Suite (MWIS), both located in the eastern-central SNB, by correlating estimated zircon saturation and argon closure temperatures with U-Pb zircon and titanite, 40Ar/39Ar amphibole, biotite, and K-feldspar ages. Close agreement among zircon and hornblende ages indicate rapid cooling following intrusion. However, hornblende and biotite ages are separated by 6-9 million years indicating slow protracted cooling. We interpret these data to reflect the thermal maturation of an incrementally assembled magma system in which temperatures cycled between ~500-300°C for millions of years. Hornblende ages were not reset by younger intrusions, therefore maximum reheating temperatures did not exceed ~500°C for geologically significant durations. T-t cooling curves from the intrusive suites are used to calibrate finite difference numerical simulations of pluton assembly. Intrusion geometries are modeled (HEAT 3D, Wohletz, 2007) by stacking horizontal increments from the top-down and bottom-up and vertical increments are emplaced syntaxially and antitaxially and are designed to generate plutons of the approximate dimensions, depth of emplacement, and age range of the Sierran suites. Numerical simulations yield the following general observations: 1) an

  7. First principles based mean field model for oxygen reduction reaction.

    PubMed

    Jinnouchi, Ryosuke; Kodama, Kensaku; Hatanaka, Tatsuya; Morimoto, Yu

    2011-12-21

    A first principles-based mean field model was developed for the oxygen reduction reaction (ORR) taking account of the coverage- and material-dependent reversible potentials of the elementary steps. This model was applied to the simulation of single crystal surfaces of Pt, Pt alloy and Pt core-shell catalysts under Ar and O(2) atmospheres. The results are consistent with those shown by past experimental and theoretical studies on surface coverages under Ar atmosphere, the shape of the current-voltage curve for the ORR on Pt(111) and the material-dependence of the ORR activity. This model suggests that the oxygen associative pathway including HO(2)(ads) formation is the main pathway on Pt(111), and that the rate determining step (RDS) is the removal step of O(ads) on Pt(111). This RDS is accelerated on several highly active Pt alloys and core-shell surfaces, and this acceleration decreases the reaction intermediate O(ads). The increase in the partial pressure of O(2)(g) increases the surface coverage with O(ads) and OH(ads), and this coverage increase reduces the apparent reaction order with respect to the partial pressure to less than unity. This model shows details on how the reaction pathway, RDS, surface coverages, Tafel slope, reaction order and material-dependent activity are interrelated. PMID:22064886

  8. Chemical and mathematical modeling of asphaltene reaction pathways

    SciTech Connect

    Salvage, P.E.

    1986-01-01

    Precipitated asphaltene was subjected to pyrolysis and hydropyrolysis, both neat and in solvents, and catalytic hydroprocessing. A solvent extraction procedure defined gas, maltene, asphaltene, and coke product fractions. The apparent first order rate constant for asphaltene conversion at 400/sup 0/C was relatively insensitive to the particular reaction scheme. The yield of gases likewise showed little variation and was always less than 10%. On the other hand, the maltene and coke yields were about 20% and 60%, respectively, from neat pyrolysis, and about 60% and less than 5%, respectively, from catalytic reactions. The temporal variations of the product fractions allowed discernment of asphaltene reaction pathways. The primary reaction of asphaltene was to residual asphaltene, maltenes, and gases. The residual asphaltene reacted thermally to coke and catalytically to maltenes at the expense of coke. Secondary degradation of these primary products led to lighter compounds. Reaction mechanism for pyrolysis of asphaltene model compounds and alkylaromstics were determined. The model compound kinetics results were combined with a stochastic description of asphaltene structure in a mathematical model of asphaltene pyrolysis. Individual molecular product were assigned to either the gas, maltene, asphaltene, or coke product fractions, and summation of the weights of each constituted the model's predictions. The temporal variation of the product fractions from simulated asphaltene pyrolysis compared favorably with experimental results.

  9. Three Dimensional Thermal Abuse Reaction Model for Lithium Ion Batteries

    Energy Science and Technology Software Center (ESTSC)

    2006-06-29

    Three dimensional computer models for simulating thermal runaway of lithium ion battery was developed. The three-dimensional model captures the shapes and dimensions of cell components and the spatial distributions of materials and temperatures, so we could consider the geometrical features, which are critical especially in large cells. An array of possible exothermic reactions, such as solid-electrolyte-interface (SEI) layer decomposition, negative active/electrolyte reaction, and positive active/electrolyte reaction, were considered and formulated to fit experimental data frommore » accelerating rate calorimetry and differential scanning calorimetry. User subroutine code was written to implement NREL developed approach and to utilize a commercially available solver. The model is proposed to use for simulation a variety of lithium-ion battery safety events including thermal heating and short circuit.« less

  10. Three Dimensional Thermal Abuse Reaction Model for Lithium Ion Batteries

    SciTech Connect

    and Ahmad Pesaran, Gi-Heon Kim

    2006-06-29

    Three dimensional computer models for simulating thermal runaway of lithium ion battery was developed. The three-dimensional model captures the shapes and dimensions of cell components and the spatial distributions of materials and temperatures, so we could consider the geometrical features, which are critical especially in large cells. An array of possible exothermic reactions, such as solid-electrolyte-interface (SEI) layer decomposition, negative active/electrolyte reaction, and positive active/electrolyte reaction, were considered and formulated to fit experimental data from accelerating rate calorimetry and differential scanning calorimetry. User subroutine code was written to implement NREL developed approach and to utilize a commercially available solver. The model is proposed to use for simulation a variety of lithium-ion battery safety events including thermal heating and short circuit.

  11. Implementation of a vibrationally linked chemical reaction model for DSMC

    NASA Technical Reports Server (NTRS)

    Carlson, A. B.; Bird, Graeme A.

    1994-01-01

    A new procedure closely linking dissociation and exchange reactions in air to the vibrational levels of the diatomic molecules has been implemented in both one- and two-dimensional versions of Direct Simulation Monte Carlo (DSMC) programs. The previous modeling of chemical reactions with DSMC was based on the continuum reaction rates for the various possible reactions. The new method is more closely related to the actual physics of dissociation and is more appropriate to the particle nature of DSMC. Two cases are presented: the relaxation to equilibrium of undissociated air initially at 10,000 K, and the axisymmetric calculation of shuttle forebody heating during reentry at 92.35 km and 7500 m/s. Although reaction rates are not used in determining the dissociations or exchange reactions, the new method produces rates which agree astonishingly well with the published rates derived from experiment. The results for gas properties and surface properties also agree well with the results produced by earlier DSMC models, equilibrium air calculations, and experiment.

  12. Computerized reduction of elementary reaction sets for combustion modeling

    NASA Technical Reports Server (NTRS)

    Wikstrom, Carl V.

    1991-01-01

    If the entire set of elementary reactions is to be solved in the modeling of chemistry in computational fluid dynamics, a set of stiff ordinary differential equations must be integrated. Some of the reactions take place at very high rates, requiring short time steps, while others take place more slowly and make little progress in the short time step integration. The goal is to develop a procedure to automatically obtain sets of finite rate equations, consistent with a partial equilibrium assumptions, from an elementary set appropriate to local conditions. The possibility of computerized reaction reduction was demonstrated. However, the ability to use the reduced reaction set depends on the ability of the CFD approach in incorporate partial equilibrium calculations into the computer code. Therefore, the results should be tested on a code with partial equilibrium capability.

  13. Modeling human behaviors and reactions under dangerous environment.

    PubMed

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

    2005-01-01

    This paper describes the framework of a real-time simulation system to model human behavior and reactions in dangerous environments. The system utilizes the latest 3D computer animation techniques, combined with artificial intelligence, robotics and psychology, to model human behavior, reactions and decision making under expected/unexpected dangers in real-time in virtual environments. The development of the system includes: classification on the conscious/subconscious behaviors and reactions of different people; capturing different motion postures by the Eagle Digital System; establishing 3D character animation models; establishing 3D models for the scene; planning the scenario and the contents; and programming within Virtools Dev. Programming within Virtools Dev is subdivided into modeling dangerous events, modeling character's perceptions, modeling character's decision making, modeling character's movements, modeling character's interaction with environment and setting up the virtual cameras. The real-time simulation of human reactions in hazardous environments is invaluable in military defense, fire escape, rescue operation planning, traffic safety studies, and safety planning in chemical factories, the design of buildings, airplanes, ships and trains. Currently, human motion modeling can be realized through established technology, whereas to integrate perception and intelligence into virtual human's motion is still a huge undertaking. The challenges here are the synchronization of motion and intelligence, the accurate modeling of human's vision, smell, touch and hearing, the diversity and effects of emotion and personality in decision making. There are three types of software platforms which could be employed to realize the motion and intelligence within one system, and their advantages and disadvantages are discussed. PMID:15850116

  14. A model for reaction rates in turbulent reacting flows

    NASA Technical Reports Server (NTRS)

    Chinitz, W.; Evans, J. S.

    1984-01-01

    To account for the turbulent temperature and species-concentration fluctuations, a model is presented on the effects of chemical reaction rates in computer analyses of turbulent reacting flows. The model results in two parameters which multiply the terms in the reaction-rate equations. For these two parameters, graphs are presented as functions of the mean values and intensity of the turbulent fluctuations of the temperature and species concentrations. These graphs will facilitate incorporation of the model into existing computer programs which describe turbulent reacting flows. When the model was used in a two-dimensional parabolic-flow computer code to predict the behavior of an experimental, supersonic hydrogen jet burning in air, some improvement in agreement with the experimental data was obtained in the far field in the region near the jet centerline. Recommendations are included for further improvement of the model and for additional comparisons with experimental data.

  15. Modelling non-Markovian dynamics in biochemical reactions

    PubMed Central

    2015-01-01

    Background Biochemical reactions are often modelled as discrete-state continuous-time stochastic processes evolving as memoryless Markov processes. However, in some cases, biochemical systems exhibit non-Markovian dynamics. We propose here a methodology for building stochastic simulation algorithms which model more precisely non-Markovian processes in some specific situations. Our methodology is based on Constraint Programming and is implemented by using Gecode, a state-of-the-art framework for constraint solving. Results Our technique allows us to randomly sample waiting times from probability density functions that not necessarily are distributed according to a negative exponential function. In this context, we discuss an important case-study in which the probability density function is inferred from single-molecule experiments that describe the distribution of the time intervals between two consecutive enzymatically catalysed reactions. Noticeably, this feature allows some types of enzyme reactions to be modelled as non-Markovian processes. Conclusions We show that our methodology makes it possible to obtain accurate models of enzymatic reactions that, in specific cases, fit experimental data better than the corresponding Markovian models. PMID:26051249

  16. Incremental learning for automated knowledge capture.

    SciTech Connect

    Benz, Zachary O.; Basilico, Justin Derrick; Davis, Warren Leon,; Dixon, Kevin R.; Jones, Brian S.; Martin, Nathaniel; Wendt, Jeremy Daniel

    2013-12-01

    People responding to high-consequence national-security situations need tools to help them make the right decision quickly. The dynamic, time-critical, and ever-changing nature of these situations, especially those involving an adversary, require models of decision support that can dynamically react as a situation unfolds and changes. Automated knowledge capture is a key part of creating individualized models of decision making in many situations because it has been demonstrated as a very robust way to populate computational models of cognition. However, existing automated knowledge capture techniques only populate a knowledge model with data prior to its use, after which the knowledge model is static and unchanging. In contrast, humans, including our national-security adversaries, continually learn, adapt, and create new knowledge as they make decisions and witness their effect. This artificial dichotomy between creation and use exists because the majority of automated knowledge capture techniques are based on traditional batch machine-learning and statistical algorithms. These algorithms are primarily designed to optimize the accuracy of their predictions and only secondarily, if at all, concerned with issues such as speed, memory use, or ability to be incrementally updated. Thus, when new data arrives, batch algorithms used for automated knowledge capture currently require significant recomputation, frequently from scratch, which makes them ill suited for use in dynamic, timecritical, high-consequence decision making environments. In this work we seek to explore and expand upon the capabilities of dynamic, incremental models that can adapt to an ever-changing feature space.

  17. 40 CFR 60.1590 - When must I complete each increment of progress?

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 6 2010-07-01 2010-07-01 false When must I complete each increment of... Times for Small Municipal Waste Combustion Units Constructed on or Before August 30, 1999 Model Rule-Increments of Progress § 60.1590 When must I complete each increment of progress? Table 1 of this...

  18. A Generic Microdisturbanace Transmissibility Model For Reaction Wheels

    NASA Astrophysics Data System (ADS)

    Penate Castro, Jose; Seiler, Rene

    2012-07-01

    The increasing demand for space missions with high- precision pointing requirements for their payload instruments is underlining the importance of studying the impact of micro-level disturbances on the overall performance of spacecraft. For example, a satellite with an optical telescope taking high-resolution images might be very sensitive to perturbations, generated by moving equipment and amplified by the structure of the equipment itself as well as that of the host spacecraft that is accommodating both, the sources of mechanical disturbances and sensitive payload instruments. One of the major sources of mechanical disturbances inside a satellite may be found with reaction wheels. For investigation of their disturbance generation and propagation characteristics, a finite element model with parametric geometry definition has been developed. The model covers the main structural features of typical reaction wheel assemblies and can be used for a transmissibility representation of the equipment. With the parametric geometry definition approach, a wide range of different reaction wheel types and sizes can be analysed, without the need for (re-)defining an individual reaction wheel configuration from scratch. The reaction wheel model can be combined with a finite element model of the spacecraft structure and the payload for an end-to-end modelling and simulation of the microdisturbance generation and propagation. The finite element model has been generated in Patran® Command Language (PCL), which provides a powerful and time-efficient way to change parameters in the model, for creating a new or modifying an existing geometry, without requiring comprehensive manual interactions in the modelling pre-processor. As part of the overall modelling approach, a tailored structural model of the mechanical ball bearings has been implemented, which is one of the more complex problems to deal with, among others, due to the anisotropic stiffness and damping characteristics

  19. Calibration of Complex Subsurface Reaction Models Using a Surrogate-Model Approach

    EPA Science Inventory

    Application of model assessment techniques to complex subsurface reaction models involves numerous difficulties, including non-trivial model selection, parameter non-uniqueness, and excessive computational burden. To overcome these difficulties, this study introduces SAMM (Simult...

  20. Modeling the Reaction of Fe Atoms with CCl4

    SciTech Connect

    Camaioni, Donald M.; Ginovska, Bojana; Dupuis, Michel

    2009-01-05

    The reaction of zero-valent iron with carbon tetrachloride (CCl4) in gas phase was studied using density functional theory. Temperature programmed desorption experiments over a range of Fe and CCl4 coverages on a FeO(111) surface, demonstrate a rich surface chemistry with several reaction products (C2Cl4, C2Cl6, OCCl2, CO, FeCl2, FeCl3) observed. The reactivity of Fe and CCl4 was studied under three stoichiometries, one Fe with one CCl4, one Fe with two CCl4 molecules and two Fe with one CCl4, modeling the environment of the experimental work. The electronic structure calculations give insight into the reactions leading to the experimentally observed products and suggest that novel Fe-C-Cl containing species are important intermediates in these reactions. The intermediate complexes are formed in highly exothermic reactions, in agreement with the experimentally observed reactivity with the surface at low temperature (30 K). This initial survey of the reactivity of Fe with CCl4 identifies some potential reaction pathways that are important in the effort to use Fe nano-particles to differentiate harmful pathways that lead to the formation of contaminants like chloroform (CHCl3) from harmless pathways that lead to products such as formate (HCO2-) or carbon oxides in water and soil. The Pacific Northwest National Laboratory is operated by Battelle for the U.S. Department of Energy.

  1. Model hydrocracking reactions over monometallic and bimetallic dispersed catalysts

    SciTech Connect

    Schmidt, E.; Song, C.

    1994-12-31

    Coal liquefaction involves the cleavage of methylene and dimethylene bridges connecting polycyclic aromatic units. The selected compound for model reactions is 4-(1-naphthylmethyl)bibenzyl (NMBB). This work describes the synthesis and screening of several metallic complex precursors as dispersed catalysts for hydrocracking of NMBB.

  2. Modeling shock-driven reaction in low density PMDI foam

    NASA Astrophysics Data System (ADS)

    Brundage, Aaron; Alexander, C. Scott; Reinhart, William; Peterson, David

    Shock experiments on low density polyurethane foams reveal evidence of reaction at low impact pressures. However, these reaction thresholds are not evident over the low pressures reported for historical Hugoniot data of highly distended polyurethane at densities below 0.1 g/cc. To fill this gap, impact data given in a companion paper for polymethylene diisocyanate (PMDI) foam with a density of 0.087 g/cc were acquired for model validation. An equation of state (EOS) was developed to predict the shock response of these highly distended materials over the full range of impact conditions representing compaction of the inert material, low-pressure decomposition, and compression of the reaction products. A tabular SESAME EOS of the reaction products was generated using the JCZS database in the TIGER equilibrium code. In particular, the Arrhenius Burn EOS, a two-state model which transitions from an unreacted to a reacted state using single step Arrhenius kinetics, as implemented in the shock physics code CTH, was modified to include a statistical distribution of states. Hence, a single EOS is presented that predicts the onset to reaction due to shock loading in PMDI-based polyurethane foams. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's NNSA under Contract DE-AC04-94AL85000.

  3. Cohabitation reaction-diffusion model for virus focal infections

    NASA Astrophysics Data System (ADS)

    Amor, Daniel R.; Fort, Joaquim

    2014-12-01

    The propagation of virus infection fronts has been typically modeled using a set of classical (noncohabitation) reaction-diffusion equations for interacting species. However, for some single-species systems it has been recently shown that noncohabitation reaction-diffusion equations may lead to unrealistic descriptions. We argue that previous virus infection models also have this limitation, because they assume that a virion can simultaneously reproduce inside a cell and diffuse away from it. For this reason, we build a several-species cohabitation model that does not have this limitation. Furthermore, we perform a sensitivity analysis for the most relevant parameters of the model, and we compare the predicted infection speed with observed data for two different strains of the T7 virus.

  4. Identification of dynamical models of chemical reaction networks

    NASA Astrophysics Data System (ADS)

    Haber, Aleksandar

    Current first-principles models of complex chemistry, such as combustion reaction networks, often give inaccurate predictions of the time variation of chemical species. Moreover, the high complexity and dimensionality of these models render them impractical for real-time prediction and control of chemical network processes. These limitations have motivated us to search for an alternative paradigm that is able to both identify the correct model from the observed dynamical data and reduce complexity while preserving the underlying network structure. In this talk, I will present one such modeling paradigm under the scenarios of complete and incomplete observability of the dynamics. The proposed approach is applicable to combustion chemistry and a range of other chemical reaction networks. Research supported by ARO Grant W911NF-14-1-0359.

  5. Hydrodynamic Reaction Model of a Spouted Bed Electrolytic Reactor

    NASA Astrophysics Data System (ADS)

    Alireza Shirvanian, Pezhman; Calo, Joseph

    2002-08-01

    An Eulerian model is presented that has been developed to describe the hydrodynamics, mass transfer, and metal ion reduction mass transfer in a cylindrical, spouted bed electrolytic reactor. Appropriate boundary conditions are derived from kinetic theory and reaction kinetics for the hydrodynamics and mass transfer and reaction on the cathodic conical bottom of the reactor, respectively. This study was undertaken as a part of a project focused on the development of a Spouted Bed Electrolytic Reactor (SBER) for metals recovery. The results presented here include the effect of particle loading, inlet jet velocity, Solution pH, and temperature on void fraction distribution, pressure drop, particles recirculation rate, and metal recovery rate.

  6. Spatiotemporal patterns in a reaction-diffusion model with the Degn-Harrison reaction scheme

    NASA Astrophysics Data System (ADS)

    Peng, Rui; Yi, Feng-qi; Zhao, Xiao-qiang

    Spatial and temporal patterns generated in ecological and chemical systems have become a central object of research in recent decades. In this work, we are concerned with a reaction-diffusion model with the Degn-Harrison reaction scheme, which accounts for the qualitative feature of the respiratory process in a Klebsiella aerogenes bacterial culture. We study the global stability of the constant steady state, existence and nonexistence of nonconstant steady states as well as the Hopf and steady state bifurcations. In particular, our results show the existence of Turing patterns and inhomogeneous periodic oscillatory patterns while the system parameters are all spatially homogeneous. These results also exhibit the critical role of the system parameters in leading to the formation of spatiotemporal patterns.

  7. Simple model for lambda-doublet propensities in bimolecular reactions

    NASA Technical Reports Server (NTRS)

    Bronikowski, Michael J.; Zare, Richard N.

    1990-01-01

    A simple geometric model is presented to account for lambda-doublet propensities in bimolecular reactions A + BC - AB + C. It applies to reactions in which AB is formed in a pi state, and in which the unpaired molecular orbital responsible for lambda-doubling arises from breaking the B-C bond. The lambda-doublet population ratio is predicted to be 2:1 provided that: (1) the motion of A in the transition state determines the plane of rotation of AB; (2) the unpaired pi orbital lying initially along the B-C bond may be resolved into a projection onto the AB plane of rotation and a projection perpendicular to this plane; (3) there is no preferred geometry for dissociation of ABC. The 2:1 lambda-doublet ratio is the 'unconstrained dynamics prior' lambda-doublet distribution for such reactions.

  8. Fluid dynamic modeling of nano-thermite reactions

    NASA Astrophysics Data System (ADS)

    Martirosyan, Karen S.; Zyskin, Maxim; Jenkins, Charles M.; Yuki Horie, Yasuyuki

    2014-03-01

    This paper presents a direct numerical method based on gas dynamic equations to predict pressure evolution during the discharge of nanoenergetic materials. The direct numerical method provides for modeling reflections of the shock waves from the reactor walls that generates pressure-time fluctuations. The results of gas pressure prediction are consistent with the experimental evidence and estimates based on the self-similar solution. Artificial viscosity provides sufficient smoothing of shock wave discontinuity for the numerical procedure. The direct numerical method is more computationally demanding and flexible than self-similar solution, in particular it allows study of a shock wave in its early stage of reaction and allows the investigation of "slower" reactions, which may produce weaker shock waves. Moreover, numerical results indicate that peak pressure is not very sensitive to initial density and reaction time, providing that all the material reacts well before the shock wave arrives at the end of the reactor.

  9. Classic and contemporary approaches to modeling biochemical reactions

    PubMed Central

    Chen, William W.; Niepel, Mario; Sorger, Peter K.

    2010-01-01

    Recent interest in modeling biochemical networks raises questions about the relationship between often complex mathematical models and familiar arithmetic concepts from classical enzymology, and also about connections between modeling and experimental data. This review addresses both topics by familiarizing readers with key concepts (and terminology) in the construction, validation, and application of deterministic biochemical models, with particular emphasis on a simple enzyme-catalyzed reaction. Networks of coupled ordinary differential equations (ODEs) are the natural language for describing enzyme kinetics in a mass action approximation. We illustrate this point by showing how the familiar Briggs-Haldane formulation of Michaelis-Menten kinetics derives from the outer (or quasi-steady-state) solution of a dynamical system of ODEs describing a simple reaction under special conditions. We discuss how parameters in the Michaelis-Menten approximation and in the underlying ODE network can be estimated from experimental data, with a special emphasis on the origins of uncertainty. Finally, we extrapolate from a simple reaction to complex models of multiprotein biochemical networks. The concepts described in this review, hitherto of interest primarily to practitioners, are likely to become important for a much broader community of cellular and molecular biologists attempting to understand the promise and challenges of “systems biology” as applied to biochemical mechanisms. PMID:20810646

  10. Modelling biochemical reaction systems by stochastic differential equations with reflection.

    PubMed

    Niu, Yuanling; Burrage, Kevin; Chen, Luonan

    2016-05-01

    In this paper, we gave a new framework for modelling and simulating biochemical reaction systems by stochastic differential equations with reflection not in a heuristic way but in a mathematical way. The model is computationally efficient compared with the discrete-state Markov chain approach, and it ensures that both analytic and numerical solutions remain in a biologically plausible region. Specifically, our model mathematically ensures that species numbers lie in the domain D, which is a physical constraint for biochemical reactions, in contrast to the previous models. The domain D is actually obtained according to the structure of the corresponding chemical Langevin equations, i.e., the boundary is inherent in the biochemical reaction system. A variant of projection method was employed to solve the reflected stochastic differential equation model, and it includes three simple steps, i.e., Euler-Maruyama method was applied to the equations first, and then check whether or not the point lies within the domain D, and if not perform an orthogonal projection. It is found that the projection onto the closure D¯ is the solution to a convex quadratic programming problem. Thus, existing methods for the convex quadratic programming problem can be employed for the orthogonal projection map. Numerical tests on several important problems in biological systems confirmed the efficiency and accuracy of this approach. PMID:26920245

  11. The power induced effects module: A FORTRAN code which estimates lift increments due to power induced effects for V/STOL flight

    NASA Technical Reports Server (NTRS)

    Sandlin, Doral R.; Howard, Kipp E.

    1991-01-01

    A user friendly FORTRAN code that can be used for preliminary design of V/STOL aircraft is described. The program estimates lift increments, due to power induced effects, encountered by aircraft in V/STOL flight. These lift increments are calculated using empirical relations developed from wind tunnel tests and are due to suckdown, fountain, ground vortex, jet wake, and the reaction control system. The code can be used as a preliminary design tool along with NASA Ames' Aircraft Synthesis design code or as a stand-alone program for V/STOL aircraft designers. The Power Induced Effects (PIE) module was validated using experimental data and data computed from lift increment routines. Results are presented for many flat plate models along with the McDonnell Aircraft Company's MFVT (mixed flow vectored thrust) V/STOL preliminary design and a 15 percent scale model of the YAV-8B Harrier V/STOL aircraft. Trends and magnitudes of lift increments versus aircraft height above the ground were predicted well by the PIE module. The code also provided good predictions of the magnitudes of lift increments versus aircraft forward velocity. More experimental results are needed to determine how well the code predicts lift increments as they vary with jet deflection angle and angle of attack. The FORTRAN code is provided in the appendix.

  12. EMPIRE: Nuclear Reaction Model Code System for Data Evaluation

    SciTech Connect

    Herman, M. Capote, R.; Carlson, B.V.; Oblozinsky, P.; Sin, M.; Trkov, A.; Wienke, H.; Zerkin, V.

    2007-12-15

    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 ({approx} 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 {gamma}-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 {gamma}-ray strength functions. The results can be converted into ENDF-6 formatted

  13. A model for reaction-assisted polymer dissolution in LIGA.

    SciTech Connect

    Larson, Richard S.

    2004-05-01

    A new chemically-oriented mathematical model for the development step of the LIGA process is presented. The key assumption is that the developer can react with the polymeric resist material in order to increase the solubility of the latter, thereby partially overcoming the need to reduce the polymer size. The ease with which this reaction takes place is assumed to be determined by the number of side chain scissions that occur during the x-ray exposure phase of the process. The dynamics of the dissolution process are simulated by solving the reaction-diffusion equations for this three-component, two-phase system, the three species being the unreacted and reacted polymers and the solvent. The mass fluxes are described by the multicomponent diffusion (Stefan-Maxwell) equations, and the chemical potentials are assumed to be given by the Flory-Huggins theory. Sample calculations are used to determine the dependence of the dissolution rate on key system parameters such as the reaction rate constant, polymer size, solid-phase diffusivity, and Flory-Huggins interaction parameters. A simple photochemistry model is used to relate the reaction rate constant and the polymer size to the absorbed x-ray dose. The resulting formula for the dissolution rate as a function of dose and temperature is ?t to an extensive experimental data base in order to evaluate a set of unknown global parameters. The results suggest that reaction-assisted dissolution is very important at low doses and low temperatures, the solubility of the unreacted polymer being too small for it to be dissolved at an appreciable rate. However, at high doses or at higher temperatures, the solubility is such that the reaction is no longer needed, and dissolution can take place via the conventional route. These results provide an explanation for the observed dependences of both the dissolution rate and its activation energy on the absorbed dose.

  14. A model study of sequential enzyme reactions and electrostatic channeling

    NASA Astrophysics Data System (ADS)

    Eun, Changsun; Kekenes-Huskey, Peter M.; Metzger, Vincent T.; McCammon, J. Andrew

    2014-03-01

    We study models of two sequential enzyme-catalyzed reactions as a basic functional building block for coupled biochemical networks. We investigate the influence of enzyme distributions and long-range molecular interactions on reaction kinetics, which have been exploited in biological systems to maximize metabolic efficiency and signaling effects. Specifically, we examine how the maximal rate of product generation in a series of sequential reactions is dependent on the enzyme distribution and the electrostatic composition of its participant enzymes and substrates. We find that close proximity between enzymes does not guarantee optimal reaction rates, as the benefit of decreasing enzyme separation is countered by the volume excluded by adjacent enzymes. We further quantify the extent to which the electrostatic potential increases the efficiency of transferring substrate between enzymes, which supports the existence of electrostatic channeling in nature. Here, a major finding is that the role of attractive electrostatic interactions in confining intermediate substrates in the vicinity of the enzymes can contribute more to net reactive throughput than the directional properties of the electrostatic fields. These findings shed light on the interplay of long-range interactions and enzyme distributions in coupled enzyme-catalyzed reactions, and their influence on signaling in biological systems.

  15. 14 CFR 1274.918 - Incremental funding.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 14 Aeronautics and Space 5 2010-01-01 2010-01-01 false Incremental funding. 1274.918 Section 1274... COMMERCIAL FIRMS Other Provisions and Special Conditions § 1274.918 Incremental funding. Incremental Funding... Agreement, as required, until it is fully funded. Any work beyond the funding limit will be at the...

  16. 14 CFR 1260.53 - Incremental funding.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 14 Aeronautics and Space 5 2010-01-01 2010-01-01 false Incremental funding. 1260.53 Section 1260.53 Aeronautics and Space NATIONAL AERONAUTICS AND SPACE ADMINISTRATION GRANTS AND COOPERATIVE AGREEMENTS General Special Conditions § 1260.53 Incremental funding. Incremental Funding October 2000...

  17. 14 CFR 1274.918 - Incremental funding.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 14 Aeronautics and Space 5 2011-01-01 2010-01-01 true Incremental funding. 1274.918 Section 1274... COMMERCIAL FIRMS Other Provisions and Special Conditions § 1274.918 Incremental funding. Incremental Funding... Agreement, as required, until it is fully funded. Any work beyond the funding limit will be at the...

  18. 14 CFR 1274.918 - Incremental funding.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 14 Aeronautics and Space 5 2012-01-01 2012-01-01 false Incremental funding. 1274.918 Section 1274... COMMERCIAL FIRMS Other Provisions and Special Conditions § 1274.918 Incremental funding. Incremental Funding... Agreement, as required, until it is fully funded. Any work beyond the funding limit will be at the...

  19. 14 CFR 1260.53 - Incremental funding.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 14 Aeronautics and Space 5 2011-01-01 2010-01-01 true Incremental funding. 1260.53 Section 1260.53 Aeronautics and Space NATIONAL AERONAUTICS AND SPACE ADMINISTRATION GRANTS AND COOPERATIVE AGREEMENTS General Special Conditions § 1260.53 Incremental funding. Incremental Funding October 2000 (a) Only $___ of...

  20. 14 CFR 1274.918 - Incremental funding.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 14 Aeronautics and Space 5 2013-01-01 2013-01-01 false Incremental funding. 1274.918 Section 1274... COMMERCIAL FIRMS Other Provisions and Special Conditions § 1274.918 Incremental funding. Incremental Funding... Agreement, as required, until it is fully funded. Any work beyond the funding limit will be at the...

  1. 14 CFR 1260.53 - Incremental funding.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 14 Aeronautics and Space 5 2012-01-01 2012-01-01 false Incremental funding. 1260.53 Section 1260.53 Aeronautics and Space NATIONAL AERONAUTICS AND SPACE ADMINISTRATION GRANTS AND COOPERATIVE AGREEMENTS General Special Conditions § 1260.53 Incremental funding. Incremental Funding October 2000...

  2. 14 CFR 1260.53 - Incremental funding.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 14 Aeronautics and Space 5 2013-01-01 2013-01-01 false Incremental funding. 1260.53 Section 1260.53 Aeronautics and Space NATIONAL AERONAUTICS AND SPACE ADMINISTRATION GRANTS AND COOPERATIVE AGREEMENTS General Special Conditions § 1260.53 Incremental funding. Incremental Funding October 2000...

  3. 18 CFR 154.309 - Incremental expansions.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 18 Conservation of Power and Water Resources 1 2010-04-01 2010-04-01 false Incremental expansions... Changes § 154.309 Incremental expansions. (a) For every expansion for which incremental rates are charged... costs and revenues associated with the expansion, until the Commission authorizes the costs of...

  4. 18 CFR 154.309 - Incremental expansions.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... 18 Conservation of Power and Water Resources 1 2014-04-01 2014-04-01 false Incremental expansions... Changes § 154.309 Incremental expansions. (a) For every expansion for which incremental rates are charged... costs and revenues associated with the expansion, until the Commission authorizes the costs of...

  5. 18 CFR 154.309 - Incremental expansions.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... 18 Conservation of Power and Water Resources 1 2012-04-01 2012-04-01 false Incremental expansions... Changes § 154.309 Incremental expansions. (a) For every expansion for which incremental rates are charged... costs and revenues associated with the expansion, until the Commission authorizes the costs of...

  6. 18 CFR 154.309 - Incremental expansions.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... 18 Conservation of Power and Water Resources 1 2013-04-01 2013-04-01 false Incremental expansions... Changes § 154.309 Incremental expansions. (a) For every expansion for which incremental rates are charged... costs and revenues associated with the expansion, until the Commission authorizes the costs of...

  7. 18 CFR 154.309 - Incremental expansions.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... 18 Conservation of Power and Water Resources 1 2011-04-01 2011-04-01 false Incremental expansions... Changes § 154.309 Incremental expansions. (a) For every expansion for which incremental rates are charged... costs and revenues associated with the expansion, until the Commission authorizes the costs of...

  8. Towards many-body based nuclear reaction modelling

    NASA Astrophysics Data System (ADS)

    Hilaire, Stéphane; Goriely, Stéphane

    2016-06-01

    The increasing need for cross sections far from the valley of stability poses a challenge for nuclear reaction models. So far, predictions of cross sections have relied on more or less phenomenological approaches, depending on parameters adjusted to available experimental data or deduced from systematic expressions. While such predictions are expected to be reliable for nuclei not too far from the experimentally known regions, it is clearly preferable to use more fundamental approaches, based on sound physical principles, when dealing with very exotic nuclei. Thanks to the high computer power available today, all the ingredients required to model a nuclear reaction can now be (and have been) microscopically (or semi-microscopically) determined starting from the information provided by a nucleon-nucleon effective interaction. This concerns nuclear masses, optical model potential, nuclear level densities, photon strength functions, as well as fission barriers. All these nuclear model ingredients, traditionally given by phenomenological expressions, now have a microscopic counterpart implemented in the TALYS nuclear reaction code. We are thus now able to perform fully microscopic cross section calculations. The quality of these ingredients and the impact of using them instead of the usually adopted phenomenological parameters will be discussed. Perspectives for the coming years will be drawn on the improvements one can expect.

  9. First Principles Modeling of Bimolecular Reactions with Diffusion

    NASA Astrophysics Data System (ADS)

    Hansen, S. K.; Scher, H.; Berkowitz, B.

    2013-12-01

    We consider three approaches to modeling A + B → C irreversible reactions in natural media: 1) a discretized diffusion-reaction equation (DRE), 2) a particle tracking (PT) scheme in which reaction occurs if and only if an A and B particle pair are within a fixed distance, r (the "reaction radius"), and 3) a PT scheme using an alternative to the fixed reaction radius: a collocation probability distribution derived directly from first principles. Each approach has advantages. In some cases a discretized DRE may be the most computationally efficient method. For PT simulations, robust codes exist based on use of a fixed reaction radius. And finally, collocation probabilities may be derived directly from the Fick's Law constant, D, which is a well-established property for most species. In each approach, a single parameter governs the 'promiscuity' of the reaction (i.e. the thermodynamic favorability of reaction, predicated on the particles being locally well mixed). For the DRE, fixed-reaction-radius PT, and collocation-based PT, these parameters are, respectively: a second-order decay rate, r, and D. We established a number of new results enhancing these approaches and relating them to each other (and to nature). In particular, a thought experiment concerning a simple system in which the predictions of each approach can be computed analytically was used to derive formulas establishing a universal one-to-one correspondence among each of the governing parameters. We thus showed the conditions for equivalence of the three approaches, and grounded both the DRE approach and the fixed-radius PT approach in the Fick's Law D. We further showed that the existing collocation-based PT theory is based on a probability distribution that is only correct for infinitesimally small times, but which can be modified to be accurate for larger times by means of continuous time random walk analysis and first-passage probability distributions. Finally, we employed a novel mathematical

  10. A model reduction method for biochemical reaction networks

    PubMed Central

    2014-01-01

    Background In this paper we propose a model reduction method for biochemical reaction networks governed by a variety of reversible and irreversible enzyme kinetic rate laws, including reversible Michaelis-Menten and Hill kinetics. The method proceeds by a stepwise reduction in the number of complexes, defined as the left and right-hand sides of the reactions in the network. It is based on the Kron reduction of the weighted Laplacian matrix, which describes the graph structure of the complexes and reactions in the network. It does not rely on prior knowledge of the dynamic behaviour of the network and hence can be automated, as we demonstrate. The reduced network has fewer complexes, reactions, variables and parameters as compared to the original network, and yet the behaviour of a preselected set of significant metabolites in the reduced network resembles that of the original network. Moreover the reduced network largely retains the structure and kinetics of the original model. Results We apply our method to a yeast glycolysis model and a rat liver fatty acid beta-oxidation model. When the number of state variables in the yeast model is reduced from 12 to 7, the difference between metabolite concentrations in the reduced and the full model, averaged over time and species, is only 8%. Likewise, when the number of state variables in the rat-liver beta-oxidation model is reduced from 42 to 29, the difference between the reduced model and the full model is 7.5%. Conclusions The method has improved our understanding of the dynamics of the two networks. We found that, contrary to the general disposition, the first few metabolites which were deleted from the network during our stepwise reduction approach, are not those with the shortest convergence times. It shows that our reduction approach performs differently from other approaches that are based on time-scale separation. The method can be used to facilitate fitting of the parameters or to embed a detailed model of

  11. Diffusion-controlled reactions modeling in Geant4-DNA

    SciTech Connect

    Karamitros, M.; Luan, S.; Bernal, M.A.; Allison, J.; Baldacchino, G.; Davidkova, M.; Francis, Z.; Friedland, W.; Ivantchenko, V.; Ivantchenko, A.; Mantero, A.; Nieminem, P.; Santin, G.; Tran, H.N.; Stepan, V.; Incerti, S.

    2014-10-01

    Context Under irradiation, a biological system undergoes a cascade of chemical reactions that can lead to an alteration of its normal operation. There are different types of radiation and many competing reactions. As a result the kinetics of chemical species is extremely complex. The simulation becomes then a powerful tool which, by describing the basic principles of chemical reactions, can reveal the dynamics of the macroscopic system. To understand the dynamics of biological systems under radiation, since the 80s there have been on-going efforts carried out by several research groups to establish a mechanistic model that consists in describing all the physical, chemical and biological phenomena following the irradiation of single cells. This approach is generally divided into a succession of stages that follow each other in time: (1) the physical stage, where the ionizing particles interact directly with the biological material; (2) the physico-chemical stage, where the targeted molecules release their energy by dissociating, creating new chemical species; (3) the chemical stage, where the new chemical species interact with each other or with the biomolecules; (4) the biological stage, where the repairing mechanisms of the cell come into play. This article focuses on the modeling of the chemical stage. Method This article presents a general method of speeding-up chemical reaction simulations in fluids based on the Smoluchowski equation and Monte-Carlo methods, where all molecules are explicitly simulated and the solvent is treated as a continuum. The model describes diffusion-controlled reactions. This method has been implemented in Geant4-DNA. The keys to the new algorithm include: (1) the combination of a method to compute time steps dynamically with a Brownian bridge process to account for chemical reactions, which avoids costly fixed time step simulations; (2) a k–d tree data structure for quickly locating, for a given molecule, its closest reactants. The

  12. Diffusion-controlled reactions modeling in Geant4-DNA

    NASA Astrophysics Data System (ADS)

    Karamitros, M.; Luan, S.; Bernal, M. A.; Allison, J.; Baldacchino, G.; Davidkova, M.; Francis, Z.; Friedland, W.; Ivantchenko, V.; Ivantchenko, A.; Mantero, A.; Nieminem, P.; Santin, G.; Tran, H. N.; Stepan, V.; Incerti, S.

    2014-10-01

    Context Under irradiation, a biological system undergoes a cascade of chemical reactions that can lead to an alteration of its normal operation. There are different types of radiation and many competing reactions. As a result the kinetics of chemical species is extremely complex. The simulation becomes then a powerful tool which, by describing the basic principles of chemical reactions, can reveal the dynamics of the macroscopic system. To understand the dynamics of biological systems under radiation, since the 80s there have been on-going efforts carried out by several research groups to establish a mechanistic model that consists in describing all the physical, chemical and biological phenomena following the irradiation of single cells. This approach is generally divided into a succession of stages that follow each other in time: (1) the physical stage, where the ionizing particles interact directly with the biological material; (2) the physico-chemical stage, where the targeted molecules release their energy by dissociating, creating new chemical species; (3) the chemical stage, where the new chemical species interact with each other or with the biomolecules; (4) the biological stage, where the repairing mechanisms of the cell come into play. This article focuses on the modeling of the chemical stage. Method This article presents a general method of speeding-up chemical reaction simulations in fluids based on the Smoluchowski equation and Monte-Carlo methods, where all molecules are explicitly simulated and the solvent is treated as a continuum. The model describes diffusion-controlled reactions. This method has been implemented in Geant4-DNA. The keys to the new algorithm include: (1) the combination of a method to compute time steps dynamically with a Brownian bridge process to account for chemical reactions, which avoids costly fixed time step simulations; (2) a k-d tree data structure for quickly locating, for a given molecule, its closest reactants. The

  13. Turing instability in reaction-diffusion models on complex networks

    NASA Astrophysics Data System (ADS)

    Ide, Yusuke; Izuhara, Hirofumi; Machida, Takuya

    2016-09-01

    In this paper, the Turing instability in reaction-diffusion models defined on complex networks is studied. Here, we focus on three types of models which generate complex networks, i.e. the Erdős-Rényi, the Watts-Strogatz, and the threshold network models. From analysis of the Laplacian matrices of graphs generated by these models, we numerically reveal that stable and unstable regions of a homogeneous steady state on the parameter space of two diffusion coefficients completely differ, depending on the network architecture. In addition, we theoretically discuss the stable and unstable regions in the cases of regular enhanced ring lattices which include regular circles, and networks generated by the threshold network model when the number of vertices is large enough.

  14. Constraining kinetic rates of mineral reactions using reactive transport models

    NASA Astrophysics Data System (ADS)

    Bolton, E. W.; Wang, Z.; Ague, J.; Bercovici, D.; Cai, Z.; Karato, S.; Oristaglio, M. L.; Qiu, L.

    2012-12-01

    We use a reactive transport model to better understand results of experiments to obtain kinetic rates of mineral reactions in closed systems. Closed system experiments pose special challenges in that secondary minerals may form that modify the fluid composition evolution and may grow on the dissolving minerals thus armoring the surface. Even so, such closed system experiments provide critical data for what minerals would actually form in field applications and how coupled dissolution and precipitation mineral reactions are strongly linked. Comparing to experimental observations can test the reactive transport model, and the experimental observations can be better understood by comparing the results to the modeling. We apply a 0D end member of the model to understand the dissolution of single crystals of forsterite in a variety of settings (low pH, high pH, or NaHCO3 initial fluids, at 100 C and 1 bar, or 200 C and 150 bar). Depending on the initial conditions, we observe the precipitation of talc, brucite, amorphous silica, chrysotile, or magnesite, in various combinations. We compare simulation results to fluid compositions and the presence of secondary minerals experimentally sampled at various times. Insight from the simulations helped create an inverse model to extract the rates of forsterite dissolution and to create a simple forward model useful for exploring the influence of system size, secondary mineral surface areas, etc. Our reactive transport model allows secondary minerals to armor the forsterite surface, which can strongly decrease the dissolution rate as the system evolves. Tuning our model with experimentally derived rates and assuring relevant processes are included so as to reproduce experimental observations is necessary before upscaling to heterogeneous field conditions. The reactive transport model will be used for field-scale sequestration simulations and coupled with a geomechanical model that includes the influence of deformation.

  15. Mathematical modelling of diffusion and reaction in blocked zeolite catalysts

    SciTech Connect

    Sundaresan, S.; Hall, C.K.

    1985-01-01

    A mathematical model for diffusion and reaction in blocked zeolites is developed which takes into account nonidealities arising from interaction between sorbed molecules as well as the effect of pore and surface blocking. The model combines a microscopic approach, in which expressions for chemical potential and diffusive fluxes are calculated within the lattice-gas framework, with the more traditional continuum approach which takes into account the effect of surface blocking. The effect of pore blocking on the diffusive fluxes is accounted for through an effective medium approximation.

  16. Amphoteric reactions of supercritical water with coal models

    SciTech Connect

    Horiuchi, A.K.; Fish, H.T.; Mikita, M.A.

    1988-01-01

    For the past several years this laboratory has been studying water assisted coal liquefaction. Initial experiments were designed to determine whether water could replace all or part of the donor solvent in coal liquefaction. More recent work has focused upon the chemical reactions of coal models in supercritical water. For the past year efforts have centered upon the study of two distinct coal model compound systems (bibenzyls and benzyl phenyl ethers) with water under liquefaction conditions. This research is intended to further evaluate the chemical role of water above its critical temperature in the conversion of coal to a liquefaction product. Results are discussed.

  17. A chain reaction approach to modelling gene pathways.

    PubMed

    Cheng, Gary C; Chen, Dung-Tsa; Chen, James J; Soong, Seng-Jaw; Lamartiniere, Coral; Barnes, Stephen

    2012-08-01

    BACKGROUND: Of great interest in cancer prevention is how nutrient components affect gene pathways associated with the physiological events of puberty. Nutrient-gene interactions may cause changes in breast or prostate cells and, therefore, may result in cancer risk later in life. Analysis of gene pathways can lead to insights about nutrient-gene interactions and the development of more effective prevention approaches to reduce cancer risk. To date, researchers have relied heavily upon experimental assays (such as microarray analysis, etc.) to identify genes and their associated pathways that are affected by nutrient and diets. However, the vast number of genes and combinations of gene pathways, coupled with the expense of the experimental analyses, has delayed the progress of gene-pathway research. The development of an analytical approach based on available test data could greatly benefit the evaluation of gene pathways, and thus advance the study of nutrient-gene interactions in cancer prevention. In the present study, we have proposed a chain reaction model to simulate gene pathways, in which the gene expression changes through the pathway are represented by the species undergoing a set of chemical reactions. We have also developed a numerical tool to solve for the species changes due to the chain reactions over time. Through this approach we can examine the impact of nutrient-containing diets on the gene pathway; moreover, transformation of genes over time with a nutrient treatment can be observed numerically, which is very difficult to achieve experimentally. We apply this approach to microarray analysis data from an experiment which involved the effects of three polyphenols (nutrient treatments), epigallo-catechin-3-O-gallate (EGCG), genistein, and resveratrol, in a study of nutrient-gene interaction in the estrogen synthesis pathway during puberty. RESULTS: In this preliminary study, the estrogen synthesis pathway was simulated by a chain reaction model. By

  18. A chain reaction approach to modelling gene pathways

    PubMed Central

    Cheng, Gary C.; Chen, Dung-Tsa; Chen, James J.; Soong, Seng-jaw; Lamartiniere, Coral; Barnes, Stephen

    2012-01-01

    Background Of great interest in cancer prevention is how nutrient components affect gene pathways associated with the physiological events of puberty. Nutrient-gene interactions may cause changes in breast or prostate cells and, therefore, may result in cancer risk later in life. Analysis of gene pathways can lead to insights about nutrient-gene interactions and the development of more effective prevention approaches to reduce cancer risk. To date, researchers have relied heavily upon experimental assays (such as microarray analysis, etc.) to identify genes and their associated pathways that are affected by nutrient and diets. However, the vast number of genes and combinations of gene pathways, coupled with the expense of the experimental analyses, has delayed the progress of gene-pathway research. The development of an analytical approach based on available test data could greatly benefit the evaluation of gene pathways, and thus advance the study of nutrient-gene interactions in cancer prevention. In the present study, we have proposed a chain reaction model to simulate gene pathways, in which the gene expression changes through the pathway are represented by the species undergoing a set of chemical reactions. We have also developed a numerical tool to solve for the species changes due to the chain reactions over time. Through this approach we can examine the impact of nutrient-containing diets on the gene pathway; moreover, transformation of genes over time with a nutrient treatment can be observed numerically, which is very difficult to achieve experimentally. We apply this approach to microarray analysis data from an experiment which involved the effects of three polyphenols (nutrient treatments), epigallo-catechin-3-O-gallate (EGCG), genistein, and resveratrol, in a study of nutrient-gene interaction in the estrogen synthesis pathway during puberty. Results In this preliminary study, the estrogen synthesis pathway was simulated by a chain reaction model. By

  19. A Discrete Model to Study Reaction-Diffusion-Mechanics Systems

    PubMed Central

    Weise, Louis D.; Nash, Martyn P.; Panfilov, Alexander V.

    2011-01-01

    This article introduces a discrete reaction-diffusion-mechanics (dRDM) model to study the effects of deformation on reaction-diffusion (RD) processes. The dRDM framework employs a FitzHugh-Nagumo type RD model coupled to a mass-lattice model, that undergoes finite deformations. The dRDM model describes a material whose elastic properties are described by a generalized Hooke's law for finite deformations (Seth material). Numerically, the dRDM approach combines a finite difference approach for the RD equations with a Verlet integration scheme for the equations of the mass-lattice system. Using this framework results were reproduced on self-organized pacemaking activity that have been previously found with a continuous RD mechanics model. Mechanisms that determine the period of pacemakers and its dependency on the medium size are identified. Finally it is shown how the drift direction of pacemakers in RDM systems is related to the spatial distribution of deformation and curvature effects. PMID:21804911

  20. Property Differencing for Incremental Checking

    NASA Technical Reports Server (NTRS)

    Yang, Guowei; Khurshid, Sarfraz; Person, Suzette; Rungta, Neha

    2014-01-01

    This paper introduces iProperty, a novel approach that facilitates incremental checking of programs based on a property di erencing technique. Speci cally, iProperty aims to reduce the cost of checking properties as they are initially developed and as they co-evolve with the program. The key novelty of iProperty is to compute the di erences between the new and old versions of expected properties to reduce the number and size of the properties that need to be checked during the initial development of the properties. Furthermore, property di erencing is used in synergy with program behavior di erencing techniques to optimize common regression scenarios, such as detecting regression errors or checking feature additions for conformance to new expected properties. Experimental results in the context of symbolic execution of Java programs annotated with properties written as assertions show the e ectiveness of iProperty in utilizing change information to enable more ecient checking.

  1. Reactions of Lignin Model Compounds in Ionic Liquids

    SciTech Connect

    Holladay, John E.; Binder, Joseph B.; Gray, Michel J.; White, James F.; Zhang, Z. Conrad

    2009-09-15

    Lignin, a readily available form of biomass, awaits novel chemistry for converting it to valuable aromatic chemicals. Recent work has demonstrated that ionic liquids are excellent solvents for processing woody biomass and lignin. Seeking to exploit ionic liquids as media for depolymerization of lignin, we investigated reactions of lignin model compounds in these solvents. Using Brønsted acid catalysts in 1-ethyl-3-methylimidazolium triflate at moderate temperatures, we obtained up to 11.6% yield of the dealkylation product guaiacol from the model compound eugenol and cleaved phenethyl phenyl ether, a model for lignin ethers. Despite these successes, acid catalysis failed in dealkylation of the unsaturated model compound 4-ethylguaiacol and did not produce monomeric products from organosolv lignin, demonstrating that further work is required to understand the complex chemistry of lignin depolymerization.

  2. Chemical reaction fouling model for single-phase heat transfer

    SciTech Connect

    Panchal, C.B.; Watkinson, A.P.

    1993-08-01

    A fouling model was developed on the premise that the chemical reaction for generation of precursor can take place in the bulk fluid, in the thermalboundary layer, or at the fluid/wall interface, depending upon the interactive effects of flu id dynamics, heat and mass transfer, and the controlling chemical reaction. The analysis was used to examine the experimental data for fouling deposition of polyperoxides produced by autoxidation of indene in kerosene. The effects of fluid and wall temperatures for two flow geometries were analyzed. The results showed that the relative effects of physical parameters on the fouling rate would differ for the three fouling mechanisms; therefore, it is important to identify the controlling mechanism in applying the closed-flow-loop data to industrial conditions.

  3. Homogeneous models for mechanisms of surface reactions: Propylene ammoxidation

    SciTech Connect

    Chan, D.M.T.; Nugent, W.A.; Fultz, W.C.; Rose, D.C.; Tulip, T.H.

    1987-04-01

    The proposed active sites on the catalyst surface in heterogeneous propylene ammoxidation have been successfully modelled by structurally characterized pinacolato W(VI) tert-butylimido complexes. These compounds exist as an equilibrating mixture of amine-bis(imido) and imido-bis(amido) complexes, the position of this equilibrium is dependent on the electronic nature of the glycolate ligand. Both of the C-N bond-forming reactions proposed in recent studies by Grasselli et al. (1) have been reproduced using discrete Group VI d{sup 0} organoimido complexes under mild conditions suitable for detailed mechanistic studies. These reactions are: (1) oxidative trapping of radicals at molybdenum imido sites, and (2) migration of the allyl group from oxygen to an imido nitrogen atom.

  4. Kinetic measurements of hydrocarbon conversion reactions on model metal surfaces.

    PubMed

    Wilson, Jarod; Guo, Hansheng; Morales, Ricardo; Podgornov, Egor; Lee, Ilkeun; Zaera, Francisco

    2007-08-01

    Examples from recent studies in our laboratory are presented to illustrate the main tools available to surface scientists for the determination of the kinetics of surface reactions. Emphasis is given here to hydrocarbon conversions and studies that rely on the use of model systems, typically single crystals and controlled (ultrahigh vacuum) environments. A detailed discussion is provided on the use of temperature-programmed desorption for the determination of activation energies as well as for product identification and yield estimations. Isothermal kinetic measurements are addressed next by focusing on studies under vacuum using molecular beams and surface-sensitive spectroscopies. That is followed by a review of the usefulness of high-pressure cells and other reactor designs for the emulation of realistic catalytic conditions. Finally, an analysis of the power of isotope labeling and chemical substitutions in mechanistic research on surface reactions is presented. PMID:17637975

  5. Modelling charge transfer reactions with the frozen density embedding formalism

    SciTech Connect

    Pavanello, Michele; Neugebauer, Johannes

    2011-12-21

    The frozen density embedding (FDE) subsystem formulation of density-functional theory is a useful tool for studying charge transfer reactions. In this work charge-localized, diabatic states are generated directly with FDE and used to calculate electronic couplings of hole transfer reactions in two {pi}-stacked nucleobase dimers of B-DNA: 5{sup '}-GG-3{sup '} and 5{sup '}-GT-3{sup '}. The calculations rely on two assumptions: the two-state model, and a small differential overlap between donor and acceptor subsystem densities. The resulting electronic couplings agree well with benchmark values for those exchange-correlation functionals that contain a high percentage of exact exchange. Instead, when semilocal GGA functionals are used the electronic couplings are grossly overestimated.

  6. A Model for Incorporating Chemical Reactions in Mesoscale Modeling of Laser Ablation of Polymers

    NASA Astrophysics Data System (ADS)

    Garrison, Barbara J.; Yingling, Yaroslava G.

    2004-03-01

    We have developed a methodology for including effects of chemical reactions in coarse-grained computer simulations such as those that use the united atom or bead and spring approximations. The new coarse-grained chemical reaction model (CGCRM) adopts the philosophy of kinetic Monte Carlo approaches and includes a probabilistic element to predicting when reactions occur, thus obviating the need for a chemically correct interaction potential. The CGCRM uses known chemical reactions along with their probabilities and exothermicities for a specific material in order to assess the effect of chemical reactions on a physical process of interest. The reaction event in the simulation is implemented by removing the reactant molecules from the simulation and replacing them with product molecules. The position of the product molecules is carefully adjusted to make sure that the total energy change of the system corresponds to the reaction exothermicity. The CGCR model was initially implemented in simulations of laser irradiation at fluences such that there is ablation or massive removal of material. The initial reaction is photon cleavage of a chemical bond thus creating two radicals that can undergo subsequent abstraction and radical-radical recombination reactions. The talk will discuss application of the model to photoablation of PMMA. Y. G. Yingling, L. V. Zhigilei and B. J. Garrison, J. Photochemistry and Photobiology A: Chemistry, 145, 173-181 (2001); Y. G. Yingling and B. J. Garrison, Chem. Phys. Lett., 364, 237-243 (2002).

  7. Modelling Violent Reaction Following Low Speed Impact on Confined Explosives

    NASA Astrophysics Data System (ADS)

    Curtis, John; Jones, Andrew; Hughes, Christopher; Reaugh, John

    2011-06-01

    To ensure the safe storage and deployment of explosives it is important to understand the mechanisms that give rise to ignition and reaction growth in low speed impacts. The LLNL High Explosive Response to Mechanical Stimulus (HERMES) material model, integrated in LS-DYNA, has been developed to model the progress of the reaction after such an impact. The low speed impact characteristics of an HMX based formulation have been determined in the AWE Steven Test. Axisymmetric simulations have been performed to determine the characteristics of the model. The sensitivity study included looking at the influence of friction, material strength and confinement. By comparing the experimental and calculated results, the key parameters which determine the response in this configuration have been determined. The model qualitatively predicts the point of ignition within the vehicle. Future refinements are discussed. JER's activity was performed under the auspices of the US DOE by LLNL under Contract DE-AC52-07NA27344, and partially funded by the Joint US DoD/DOE Munitions Technology Development Program.

  8. Entropy-based incremental variational Bayes learning of Gaussian mixtures.

    PubMed

    Peñalver, Antonio; Escolano, Francisco

    2012-03-01

    Variational approaches to density estimation and pattern recognition using Gaussian mixture models can be used to learn the model and optimize its complexity simultaneously. In this brief, we develop an incremental entropy-based variational learning scheme that does not require any kind of initialization. The key element of the proposal is to exploit the incremental learning approach to perform model selection through efficient iteration over the variational Bayes optimization step in a way that the number of splits is minimized. The method starts with just one component and adds new components iteratively by splitting the worst fitted kernel in terms of evaluating its entropy. Our experimental results, on synthetic and real data sets show the effectiveness of the approach outperforming other state-of-the-art incremental component learners. PMID:24808558

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

    SciTech Connect

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

    2007-01-01

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

  10. Reaction times to weak test lights. [psychophysics biological model

    NASA Technical Reports Server (NTRS)

    Wandell, B. A.; Ahumada, P.; Welsh, D.

    1984-01-01

    Maloney and Wandell (1984) describe a model of the response of a single visual channel to weak test lights. The initial channel response is a linearly filtered version of the stimulus. The filter output is randomly sampled over time. Each time a sample occurs there is some probability increasing with the magnitude of the sampled response - that a discrete detection event is generated. Maloney and Wandell derive the statistics of the detection events. In this paper a test is conducted of the hypothesis that the reaction time responses to the presence of a weak test light are initiated at the first detection event. This makes it possible to extend the application of the model to lights that are slightly above threshold, but still within the linear operating range of the visual system. A parameter-free prediction of the model proposed by Maloney and Wandell for lights detected by this statistic is tested. The data are in agreement with the prediction.

  11. Novel Surface Reaction Model in Dry-Etching Process Simulator

    NASA Astrophysics Data System (ADS)

    Misaka, Akio; Harafuji, Kenji; Kubota, Masafumi; Nomura, Noboru

    1992-12-01

    A new surface reaction model has been presented to simulate topological evolutions by taking into account the existence of adsorbed radicals on the substrate surface. The model treats the etching rate as a function of the coverage ratio by adsorbed radicals on the surface. Based on the model, a two-dimensional topography simulator has been developed. The simulator is applied to silicon-dioxide trench etchings made by hydrofluorocarbon gases. First, micro-loading effects in an important ion-assisted etching process are studied. It is confirmed that the micro-loading effect is due to the shortage of supplied active radicals inside the trench structure. Secondly, the competitive process between etching and deposition is examined. The side-wall protection phenomena resulting from the process are well simulated.

  12. Deuterium cluster model for low energy nuclear reactions (LENR)

    NASA Astrophysics Data System (ADS)

    Miley, George; Hora, Heinrich

    2007-11-01

    For studying the possible reactions of high density deuterons on the background of a degenerate electron gas, a summary of experimental observations resulted in the possibility of reactions in pm distance and more than ksec duration similar to the K-shell electron capture [1]. The essential reason was the screening of the deuterons by a factor of 14 based on the observations. Using the bosonic properties for a cluster formation of the deuterons and a model of compound nuclear reactions [2], the measured distribution of the resulting nuclei may be explained as known from the Maruhn-Greiner theory for fission. The local maximum of the distribution at the main minimum indicates the excited states of the compound nuclei during their intermediary state. This measured local maximum may be an independent proof for the deuteron clusters at LENR. [1] H. Hora, G.H. Miley et al. Physics Letters A175, 138 (1993) [2] H. Hora and G.H. Miley, APS March Meeting 2007, Program p. 116

  13. Systematic development of reduced reaction mechanisms for dynamic modeling

    NASA Technical Reports Server (NTRS)

    Frenklach, M.; Kailasanath, K.; Oran, E. S.

    1986-01-01

    A method for systematically developing a reduced chemical reaction mechanism for dynamic modeling of chemically reactive flows is presented. The method is based on the postulate that if a reduced reaction mechanism faithfully describes the time evolution of both thermal and chain reaction processes characteristic of a more complete mechanism, then the reduced mechanism will describe the chemical processes in a chemically reacting flow with approximately the same degree of accuracy. Here this postulate is tested by producing a series of mechanisms of reduced accuracy, which are derived from a full detailed mechanism for methane-oxygen combustion. These mechanisms were then tested in a series of reactive flow calculations in which a large-amplitude sinusoidal perturbation is applied to a system that is initially quiescent and whose temperature is high enough to start ignition processes. Comparison of the results for systems with and without convective flow show that this approach produces reduced mechanisms that are useful for calculations of explosions and detonations. Extensions and applicability to flames are discussed.

  14. Model reference adaptive attitude control of spacecraft using reaction wheels

    NASA Technical Reports Server (NTRS)

    Singh, Sahjendra N.

    1986-01-01

    A nonlinear model reference adaptive control law for large angle rotational maneuvers of spacecraft using reaction wheels in the presence of uncertainty is presented. The derivation of control law does not require any information on the values of the system parameters and the disturbance torques acting on the spacecraft. The controller includes a dynamic system in the feedback path. The control law is a nonlinear function of the attitude error, the rate of the attitude error, and the compensator state. Simulation results are prsented to show that large angle rotational maneuvers can be performed in spite of the uncertainty in the system.

  15. Reaction-diffusion modelling of bacterial colony patterns

    NASA Astrophysics Data System (ADS)

    Mimura, Masayasu; Sakaguchi, Hideo; Matsushita, Mitsugu

    2000-07-01

    It is well known from experiments that bacterial species Bacillus subtilis exhibit various colony patterns. These are essentially classified into five types in the morphological diagram, depending on the substrate softness and nutrient concentration. (A) diffusion-limited aggregation-like; (B) Eden-like; (C) concentric ring-like; (D) disk-like; and (E) dense branching morphology-like. There arises the naive question of whether the diversity of colony patterns observed in experiments is caused by different effects or governed by the same underlying principles. Our research has led us to propose reaction-diffusion models to describe the morphological diversity of colony patterns except for Eden-like ones.

  16. Modeling of associative ionization reactions in hypersonic rarefied flows

    NASA Astrophysics Data System (ADS)

    Boyd, Iain D.

    2007-09-01

    When vehicles reenter the Earth's atmosphere from space, the hypersonic conditions are sufficiently energetic to generate ionizing reactions. The production of a thin plasma layer around a hypersonic vehicle can block radio waves sent to and from the vehicle, leading to communications blackout. For Earth entry from orbit, the maximum energy involved in molecular collisions requires only associative ionization of air-species to be considered. In the present study, the modeling of such reactions is considered in detail using the direct simulation Monte Carlo (DSMC) method. For typical Earth entry conditions, with a velocity near 8km/s, it is shown that the average ionizing reaction probabilities are small. Special numerical techniques must therefore be used in the DSMC technique in order to numerically resolve these reactions. Additional simulation problems arise from the relatively small mass of the electrons in comparison to the other atoms and molecules in these flow fields. Artificially increasing the electron mass greatly increases computational efficiency, and the viability of this approach is investigated. Simulation results are presented for conditions corresponding to the RAM-C II hypersonic flight experiment that gathered measurements of electron number density. It is demonstrated that simulation results for electron number density in this energy regime are relatively insensitive to the mass of the electrons. Direct comparison of DSMC results with the RAM-C II measurements for electron number density shows excellent agreement. These satisfactory comparisons represent the first direct verification of the ability of the DSMC technique to successfully predict the weak plasma generated around a hypersonic vehicle.

  17. Triple-α reaction rate constrained by stellar evolution models

    NASA Astrophysics Data System (ADS)

    Suda, Takuma; Hirschi, Raphael; Fujimoto, Masayuki Y.

    2012-11-01

    We investigate the quantitative constraint on the triple-α reaction rate based on stellar evolution theory, motivated by the recent significant revision of the rate proposed by nuclear physics calculations. Targeted stellar models were computed in order to investigate the impact of that rate in the mass range of 0.8<=M/Msolar<=25 and in the metallicity range between Z = 0 and Z = 0.02. The revised rate has a significant impact on the evolution of low-and intermediate-mass stars, while its influence on the evolution of massive stars (M > 10Msolar) is minimal. We find that employing the revised rate suppresses helium shell flashes on AGB phase for stars in the initial mass range 0.8<=M/Msolar<=6, which is contradictory to what is observed. The absence of helium shell flashes is due to the weak temperature dependence of the revised triple-α reaction cross section at the temperature involved. In our models, it is suggested that the temperature dependence of the cross section should have at least ν > 10 at T = 1-1.2×108K where the cross section is proportional to Tν. We also derive the helium ignition curve to estimate the maximum cross section to retain the low-mass first red giants. The semi-analytically derived ignition curves suggest that the reaction rate should be less than ~ 10-29 cm6 s-1 mole-2 at ~ 107.8 K, which corresponds to about three orders of magnitude larger than that of the NACRE compilation.

  18. Triple-{alpha} reaction rate constrained by stellar evolution models

    SciTech Connect

    Suda, Takuma; Hirschi, Raphael; Fujimoto, Masayuki Y.

    2012-11-12

    We investigate the quantitative constraint on the triple-{alpha} reaction rate based on stellar evolution theory, motivated by the recent significant revision of the rate proposed by nuclear physics calculations. Targeted stellar models were computed in order to investigate the impact of that rate in the mass range of 0.8{<=}M/M{sub Circled-Dot-Operator }{<=}25 and in the metallicity range between Z= 0 and Z= 0.02. The revised rate has a significant impact on the evolution of low-and intermediate-mass stars, while its influence on the evolution of massive stars (M > 10M{sub Circled-Dot-Operator }) is minimal. We find that employing the revised rate suppresses helium shell flashes on AGB phase for stars in the initial mass range 0.8{<=}M/M{sub Circled-Dot-Operator }{<=}6, which is contradictory to what is observed. The absence of helium shell flashes is due to the weak temperature dependence of the revised triple-{alpha} reaction cross section at the temperature involved. In our models, it is suggested that the temperature dependence of the cross section should have at least {nu} > 10 at T = 1-1.2 Multiplication-Sign 10{sup 8}K where the cross section is proportional to T{sup {nu}}. We also derive the helium ignition curve to estimate the maximum cross section to retain the low-mass first red giants. The semi-analytically derived ignition curves suggest that the reaction rate should be less than {approx} 10{sup -29} cm{sup 6} s{sup -1} mole{sup -2} at Almost-Equal-To 10{sup 7.8} K, which corresponds to about three orders of magnitude larger than that of the NACRE compilation.

  19. Incremental Query Rewriting with Resolution

    NASA Astrophysics Data System (ADS)

    Riazanov, Alexandre; Aragão, Marcelo A. T.

    We address the problem of semantic querying of relational databases (RDB) modulo knowledge bases using very expressive knowledge representation formalisms, such as full first-order logic or its various fragments. We propose to use a resolution-based first-order logic (FOL) reasoner for computing schematic answers to deductive queries, with the subsequent translation of these schematic answers to SQL queries which are evaluated using a conventional relational DBMS. We call our method incremental query rewriting, because an original semantic query is rewritten into a (potentially infinite) series of SQL queries. In this chapter, we outline the main idea of our technique - using abstractions of databases and constrained clauses for deriving schematic answers, and provide completeness and soundness proofs to justify the applicability of this technique to the case of resolution for FOL without equality. The proposed method can be directly used with regular RDBs, including legacy databases. Moreover, we propose it as a potential basis for an efficient Web-scale semantic search technology.

  20. Improved VSM for Incremental Text Classification

    NASA Astrophysics Data System (ADS)

    Yang, Zhen; Lei, Jianjun; Wang, Jian; Zhang, Xing; Guo, Jim

    2008-11-01

    As a simple classification method VSM has been widely applied in text information processing field. There are some problems for traditional VSM to select a refined vector model representation, which can make a good tradeoff between complexity and performance, especially for incremental text mining. To solve these problems, in this paper, several improvements, such as VSM based on improved TF, TFIDF and BM25, are discussed. And then maximum mutual information feature selection is introduced to achieve a low dimension VSM with less complexity, and at the same time keep an acceptable precision. The experimental results of spam filtering and short messages classification shows that the algorithm can achieve higher precision than existing algorithms under same conditions.

  1. Modeling of Syngas Reactions and Hydrogen Generation Over Sulfides

    SciTech Connect

    Kamil Klier; Jeffery A. Spirko; Michael L. Neiman

    2002-09-17

    The objective of the research is to analyze pathways of reactions of hydrogen with oxides of carbon over sulfides, and to predict which characteristics of the sulfide catalyst (nature of metal, defect structure) give rise to the lowest barriers toward oxygenated hydrocarbon product. Reversal of these pathways entails the generation of hydrogen, which is also proposed for study. In this first year of study, adsorption reactions of H atoms and H{sub 2} molecules with MoS{sub 2}, both in molecular and solid form, have been modeled using high-level density functional theory. The geometries and strengths of the adsorption sites are described and the methods used in the study are described. An exposed MO{sup IV} species modeled as a bent MoS{sub 2} molecule is capable of homopolar dissociative chemisorption of H{sub 2} into a dihydride S{sub 2}MoH{sub 2}. Among the periodic edge structures of hexagonal MoS{sub 2}, the (1{bar 2}11) edge is most stable but still capable of dissociating H{sub 2}, while the basal plane (0001) is not. A challenging task of theoretically accounting for weak bonding of MoS{sub 2} sheets across the Van der Waals gap has been addressed, resulting in a weak attraction of 0.028 eV/MoS{sub 2} unit, compared to the experimental value of 0.013 eV/MoS{sub 2} unit.

  2. Geochemical controls on shale groundwaters: Results of reaction path modeling

    SciTech Connect

    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.

  3. A Transport Model for Nuclear Reactions Induced by Radioactive Beams

    SciTech Connect

    Li Baoan; Chen Liewen; Das, Champak B.; Das Gupta, Subal; Gale, Charles; Ko, C.M.; Yong, G.-C.; Zuo Wei

    2005-10-14

    Major ingredients of an isospin and momentum dependent transport model for nuclear reactions induced by radioactive beams are outlined. Within the IBUU04 version of this model we study several experimental probes of the equation of state of neutron-rich matter, especially the density dependence of the nuclear symmetry energy. Comparing with the recent experimental data from NSCL/MSU on isospin diffusion, we found a nuclear symmetry energy of Esym({rho}) {approx_equal} 31.6({rho}/{rho}0)1.05 at subnormal densities. Predictions on several observables sensitive to the density dependence of the symmetry energy at supranormal densities accessible at GSI and the planned Rare Isotope Accelerator (RIA) are also made.

  4. Description of quasifission reactions in the dinuclear system model

    NASA Astrophysics Data System (ADS)

    Adamian, G. G.; Antonenko, N. V.; Kalandarov, Sh. A.

    2016-01-01

    The formation and evolution of dinuclear systems in quasifission reactions are investigated. The process of formation of reaction products is analyzed based on the concept of a dinuclear system. Isotopic trends of cross sections of production of superheavy nuclei in quasifission reactions are discussed. The yields of new neutron-rich isotopes of nuclei with Z = 64-80 in quasifission reactions are predicted. The mechanism of production of complex fragments in complete fusion and quasifission reactions is analyzed.

  5. Prediction of Path Deviation in Robot Based Incremental Sheet Metal Forming by Means of a New Solid-Shell Finite Element Technology and a Finite Elastoplastic Model with Combined Hardening

    NASA Astrophysics Data System (ADS)

    Kiliclar, Yalin; Laurischkat, Roman; Vladimirov, Ivaylo N.; Reese, Stefanie

    2011-08-01

    The presented project deals with a robot based incremental sheet metal forming process, which is called roboforming and has been developed at the Chair of Production Systems. It is characterized by flexible shaping using a freely programmable path-synchronous movement of two industrial robots. The final shape is produced by the incremental infeed of the forming tool in depth direction and its movement along the part contour in lateral direction. However, the resulting geometries formed in roboforming deviate several millimeters from the reference geometry. This results from the compliance of the involved machine structures and the springback effects of the workpiece. The project aims to predict these deviations caused by resiliences and to carry out a compensative path planning based on this prediction. Therefore a planning tool is implemented which compensates the robots's compliance and the springback effects of the sheet metal. The forming process is simulated by means of a finite element analysis using a material model developed at the Institute of Applied Mechanics (IFAM). It is based on the multiplicative split of the deformation gradient in the context of hyperelasticity and combines nonlinear kinematic and isotropic hardening. Low-order finite elements used to simulate thin sheet structures, such as used for the experiments, have the major problem of locking, a nonphysical stiffening effect. For an efficient finite element analysis a special solid-shell finite element formulation based on reduced integration with hourglass stabilization has been developed. To circumvent different locking effects, the enhanced assumed strain (EAS) and the assumed natural strain (ANS) concepts are included in this formulation. Having such powerful tools available we obtain more accurate geometries.

  6. 12 CFR 324.208 - Incremental risk.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 12 Banks and Banking 5 2014-01-01 2014-01-01 false Incremental risk. 324.208 Section 324.208 Banks... ADEQUACY OF FDIC-SUPERVISED INSTITUTIONS Risk-Weighted Assets-Market Risk § 324.208 Incremental risk. (a) General requirement. An FDIC-supervised institution that measures the specific risk of a portfolio of...

  7. Reaction Diffusion Modeling of Calcium Dynamics with Realistic ER Geometry

    PubMed Central

    Means, Shawn; Smith, Alexander J.; Shepherd, Jason; Shadid, John; Fowler, John; Wojcikiewicz, Richard J. H.; Mazel, Tomas; Smith, Gregory D.; Wilson, Bridget S.

    2006-01-01

    We describe a finite-element model of mast cell calcium dynamics that incorporates the endoplasmic reticulum's complex geometry. The model is built upon a three-dimensional reconstruction of the endoplasmic reticulum (ER) from an electron tomographic tilt series. Tetrahedral meshes provide volumetric representations of the ER lumen, ER membrane, cytoplasm, and plasma membrane. The reaction-diffusion model simultaneously tracks changes in cytoplasmic and ER intraluminal calcium concentrations and includes luminal and cytoplasmic protein buffers. Transport fluxes via PMCA, SERCA, ER leakage, and Type II IP3 receptors are also represented. Unique features of the model include stochastic behavior of IP3 receptor calcium channels and comparisons of channel open times when diffusely distributed or aggregated in clusters on the ER surface. Simulations show that IP3R channels in close proximity modulate activity of their neighbors through local Ca2+ feedback effects. Cytoplasmic calcium levels rise higher, and ER luminal calcium concentrations drop lower, after IP3-mediated release from receptors in the diffuse configuration. Simulation results also suggest that the buffering capacity of the ER, and not restricted diffusion, is the predominant factor influencing average luminal calcium concentrations. PMID:16617072

  8. An Equilibrium-Based Model of Gas Reaction and Detonation

    SciTech Connect

    Trowbridge, L.D.

    2000-04-01

    During gaseous diffusion plant operations, conditions leading to the formation of flammable gas mixtures may occasionally arise. Currently, these could consist of the evaporative coolant CFC-114 and fluorinating agents such as F2 and ClF3. Replacement of CFC-114 with a non-ozone-depleting substitute is planned. Consequently, in the future, the substitute coolant must also be considered as a potential fuel in flammable gas mixtures. Two questions of practical interest arise: (1) can a particular mixture sustain and propagate a flame if ignited, and (2) what is the maximum pressure that can be generated by the burning (and possibly exploding) gas mixture, should it ignite? Experimental data on these systems, particularly for the newer coolant candidates, are limited. To assist in answering these questions, a mathematical model was developed to serve as a tool for predicting the potential detonation pressures and for estimating the composition limits of flammability for these systems based on empirical correlations between gas mixture thermodynamics and flammability for known systems. The present model uses the thermodynamic equilibrium to determine the reaction endpoint of a reactive gas mixture and uses detonation theory to estimate an upper bound to the pressure that could be generated upon ignition. The model described and documented in this report is an extended version of related models developed in 1992 and 1999.

  9. A Reaction-Diffusion Model of Cholinergic Retinal Waves

    PubMed Central

    Lansdell, Benjamin; Ford, Kevin; Kutz, J. Nathan

    2014-01-01

    Prior to receiving visual stimuli, spontaneous, correlated activity in the retina, called retinal waves, drives activity-dependent developmental programs. Early-stage waves mediated by acetylcholine (ACh) manifest as slow, spreading bursts of action potentials. They are believed to be initiated by the spontaneous firing of Starburst Amacrine Cells (SACs), whose dense, recurrent connectivity then propagates this activity laterally. Their inter-wave interval and shifting wave boundaries are the result of the slow after-hyperpolarization of the SACs creating an evolving mosaic of recruitable and refractory cells, which can and cannot participate in waves, respectively. Recent evidence suggests that cholinergic waves may be modulated by the extracellular concentration of ACh. Here, we construct a simplified, biophysically consistent, reaction-diffusion model of cholinergic retinal waves capable of recapitulating wave dynamics observed in mice retina recordings. The dense, recurrent connectivity of SACs is modeled through local, excitatory coupling occurring via the volume release and diffusion of ACh. In addition to simulation, we are thus able to use non-linear wave theory to connect wave features to underlying physiological parameters, making the model useful in determining appropriate pharmacological manipulations to experimentally produce waves of a prescribed spatiotemporal character. The model is used to determine how ACh mediated connectivity may modulate wave activity, and how parameters such as the spontaneous activation rate and sAHP refractory period contribute to critical wave size variability. PMID:25474327

  10. Modeling chemical reactions in laser-induced plasmas

    NASA Astrophysics Data System (ADS)

    Shabanov, S. V.; Gornushkin, I. B.

    2015-11-01

    Under the assumption of local thermal equilibrium, a numerical algorithm is proposed to find the equation of state for laser-induced plasmas (LIPs) in which chemical reactions are permitted in addition to ionization processes. The Coulomb interaction in plasma is accounted for by the Debye-Hückel method. The algorithm is used to calculate the equation of state for LIPs containing carbon, silicon, nitrogen, and argon. The equilibrium reaction constants are calculated using the latest experimental and ab initio data of spectroscopic constants for the molecules {N}_2, {C}_2, {Si}_2, {CN}, {SiN}, {SiC} and their ions. The algorithm is incorporated into a fluid dynamic numerical model based on the Navier-Stokes equations describing an expansion of LIP plumes into an ambient gas. The dynamics of LIP plumes obtained by the ablation of SiC, solid silicon, or solid carbon in an ambient gas containing {N}_2 and Ar is simulated to study formation of molecules and molecular ions.

  11. A multi-pathway model for photosynthetic reaction center

    NASA Astrophysics Data System (ADS)

    Qin, M.; Shen, H. Z.; Yi, X. X.

    2016-03-01

    Charge separation occurs in a pair of tightly coupled chlorophylls at the heart of photosynthetic reaction centers of both plants and bacteria. Recently it has been shown that quantum coherence can, in principle, enhance the efficiency of a solar cell, working like a quantum heat engine. Here, we propose a biological quantum heat engine (BQHE) motivated by Photosystem II reaction center (PSII RC) to describe the charge separation. Our model mainly considers two charge-separation pathways which is more than that typically considered in the published literature. We explore how these cross-couplings increase the current and power of the charge separation and discuss the effects of multiple pathways in terms of current and power. The robustness of the BQHE against the charge recombination in natural PSII RC and dephasing induced by environments is also explored, and extension from two pathways to multiple pathways is made. These results suggest that noise-induced quantum coherence helps to suppress the influence of acceptor-to-donor charge recombination, and besides, nature-mimicking architectures with engineered multiple pathways for charge separations might be better for artificial solar energy devices considering the influence of environments.

  12. A multi-pathway model for photosynthetic reaction center.

    PubMed

    Qin, M; Shen, H Z; Yi, X X

    2016-03-28

    Charge separation occurs in a pair of tightly coupled chlorophylls at the heart of photosynthetic reaction centers of both plants and bacteria. Recently it has been shown that quantum coherence can, in principle, enhance the efficiency of a solar cell, working like a quantum heat engine. Here, we propose a biological quantum heat engine (BQHE) motivated by Photosystem II reaction center (PSII RC) to describe the charge separation. Our model mainly considers two charge-separation pathways which is more than that typically considered in the published literature. We explore how these cross-couplings increase the current and power of the charge separation and discuss the effects of multiple pathways in terms of current and power. The robustness of the BQHE against the charge recombination in natural PSII RC and dephasing induced by environments is also explored, and extension from two pathways to multiple pathways is made. These results suggest that noise-induced quantum coherence helps to suppress the influence of acceptor-to-donor charge recombination, and besides, nature-mimicking architectures with engineered multiple pathways for charge separations might be better for artificial solar energy devices considering the influence of environments. PMID:27036480

  13. Modelling the Maillard reaction during the cooking of a model cheese.

    PubMed

    Bertrand, Emmanuel; Meyer, Xuân-Mi; Machado-Maturana, Elizabeth; Berdagué, Jean-Louis; Kondjoyan, Alain

    2015-10-01

    During processing and storage of industrial processed cheese, odorous compounds are formed. Some of them are potentially unwanted for the flavour of the product. To reduce the appearance of these compounds, a methodological approach was employed. It consists of: (i) the identification of the key compounds or precursors responsible for the off-flavour observed, (ii) the monitoring of these markers during the heat treatments applied to the cheese medium, (iii) the establishment of an observable reaction scheme adapted from a literature survey to the compounds identified in the heated cheese medium (iv) the multi-responses stoichiokinetic modelling of these reaction markers. Systematic two-dimensional gas chromatography time-of-flight mass spectrometry was used for the semi-quantitation of trace compounds. Precursors were quantitated by high-performance liquid chromatography. The experimental data obtained were fitted to the model with 14 elementary linked reactions forming a multi-response observable reaction scheme. PMID:25872449

  14. Incremental and independent value of cardiopulmonary exercise test measures and the Seattle Heart Failure Model for prediction of risk in patients with heart failure

    PubMed Central

    Dardas, Todd; Li, Yanhong; Reed, Shelby D.; O’Connor, Christopher M.; Whellan, David J.; Ellis, Stephen J.; Schulman, Kevin A.; Kraus, William E.; Forman, Daniel E.; Levy, Wayne C.

    2016-01-01

    Background Multivariable risk scores and exercise measures are well-validated risk prediction methods. Combining information from a functional evaluation and a risk model may improve accuracy of risk predictions. We analyzed whether adding exercise measures to the Seattle Heart Failure Model (SHFM) improves risk prediction accuracy in systolic heart failure. Methods and Results We used a sample of patients from the Heart Failure and A Controlled Trial Investigating Outcomes of Exercise TraiNing (HF-ACTION) study to examine the addition of peak VO2, VE/VCO2 slope, 6-minute walk distance (6MWD) or exercise duration (CPXDUR) to the SHFM. Multivariable Cox proportional hazards models were used to test the association between the combined endpoint (death, LVAD or cardiac transplantation) and the addition of exercise variables to the SHFM. 2152 patients were included in the sample. The SHFM and all exercise measures were associated with events (all p-values<0.0001) in proportional hazards models. There was statistically significant improvement in risk estimation when exercise measures were added to the SHFM. However, the improvement in c-index for addition of peak VO2 (+0.01), VE/VCO2 (+0.02), 6MWD (−0.001) and CPXDUR (+0.001) to the SHFM was small or slightly worse than the SHFM alone. Changes in risk assignment with the addition of exercise variables were minimal for patients above or below a15% 1-year mortality. Conclusions Exercise performance measures and the SHFM are independently useful for predicting risk in systolic heart failure. Adding CPET measures and 6MWD to the SHFM offers only minimal improvement in risk reassignment at clinically meaningful cutpoints. PMID:25940075

  15. Clustering recognition model for intermediate energy heavy ion reactions

    SciTech Connect

    Garcia-Solis, E.J.; Mignerey, A.C.

    1996-07-01

    A clustering model which allows the recognition of mass fragments from dynamical simulations has been developed. Studying the evolution of a microscopic computation based on the nuclear Boltzman equation, a suitable time is chosen to define bound clusters. At this stopping time the cluster cores for each member of the distribution are defined as a function of the overall density. Then an iterative routine is applied to estimate the coalescence of the surrounding nucleons. Once the fragment formation has been established, a statistical decay code is used to generate the final fragment distributions. Applications are shown to the reactions {sup 129}Xe + {sup nat}Cu at 50 MeV/nucleon and {sup 139}La on {sup 27}Al and {sup nat}Cu at 45 MeV/nucleon. A general improvement in cluster identification is found over approaches where a standard cluster separation algorithm has been used. {copyright} {ital 1996 The American Physical Society.}

  16. 40 CFR 60.1610 - How do I comply with the increment of progress for submittal of a control plan?

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 6 2010-07-01 2010-07-01 false How do I comply with the increment of progress for submittal of a control plan? 60.1610 Section 60.1610 Protection of Environment ENVIRONMENTAL... Before August 30, 1999 Model Rule-Increments of Progress § 60.1610 How do I comply with the increment...

  17. a Model Study of Complex Behavior in the Belousov - Reaction.

    NASA Astrophysics Data System (ADS)

    Lindberg, David Mark

    1988-12-01

    We have studied the complex oscillatory behavior in a model of the Belousov-Zhabotinskii (BZ) reaction in a continuously-fed stirred tank reactor (CSTR). The model consisted of a set of nonlinear ordinary differential equations derived from a reduced mechanism of the chemical system. These equations were integrated numerically on a computer, which yielded the concentrations of the constituent chemicals as functions of time. In addition, solutions were tracked as functions of a single parameter, the stability of the solutions was determined, and bifurcations of the solutions were located and studied. The intent of this study was to use this BZ model to explore further a region of complex oscillatory behavior found in experimental investigations, the most thorough of which revealed an alternating periodic-chaotic (P-C) sequence of states. A P-C sequence was discovered in the model which showed the same qualitative features as the experimental sequence. In order to better understand the P-C sequence, a detailed study was conducted in the vicinity of the P-C sequence, with two experimentally accessible parameters as control variables. This study mapped out the bifurcation sets, and included examination of the dynamics of the stable periodic, unstable periodic, and chaotic oscillatory motion. Observations made from the model results revealed a rough symmetry which suggests a new way of looking at the P-C sequence. Other nonlinear phenomena uncovered in the model were boundary and interior crises, several codimension-two bifurcations, and similarities in the shapes of areas of stability for periodic orbits in two-parameter space. Each earlier model study of this complex region involved only a limited one-parameter scan and had limited success in producing agreement with experiments. In contrast, for those regions of complex behavior that have been studied experimentally, the observations agree qualitatively with our model results. Several new predictions of the model

  18. A new receptor model-incremental lifetime cancer risk method to quantify the carcinogenic risks associated with sources of particle-bound polycyclic aromatic hydrocarbons from Chengdu in China.

    PubMed

    Liu, Gui-Rong; Peng, Xing; Wang, Rong-Kang; Tian, Ying-Ze; Shi, Guo-Liang; Wu, Jian-Hui; Zhang, Pu; Zhou, Lai-Dong; Feng, Yin-Chang

    2015-01-01

    PM10 and PM2.5 samples were simultaneously collected during a one-year monitoring period in Chengdu. The concentrations of 16 particle-bound polycyclic aromatic hydrocarbons (Σ16PAHs) were measured. Σ16PAHs concentrations varied from 16.85 to 160.24 ng m(-3) and 14.93 to 111.04ngm(-3) for PM10 and PM2.5, respectively. Three receptor models (principal component analysis (PCA), positive matrix factorization (PMF), and Multilinear Engine 2 (ME2)) were applied to investigate the sources and contributions of PAHs. The results obtained from the three receptor models were compared. Diesel emissions, gasoline emissions, and coal and wood combustion were the primary sources. Source apportionment results indicated that these models were able to track the ΣPAHs. For the first time, the cancer risks for each identified source were quantitatively calculated for ingestion and dermal contact routes by combining the incremental lifetime cancer risk (ILCR) values with the estimated source contributions. The results showed that gasoline emissions posed the highest cancer risk, even though it contributed less to Σ16PAHs. The results and method from this work can provide useful information for quantifying the toxicity of source categories and studying human health in the future. PMID:25464284

  19. Physics Based Reaction Burn Model Prediction of Reaction Initiation and Growth in RDX for Thin and Thick Impactor

    NASA Astrophysics Data System (ADS)

    Dwivedi, Sunil; Horie, Yasuyuki

    2011-06-01

    PBRB model for reactive composites simulates the reaction initiation and growth leading to detonation with built-in models for multiple individual as well as coupled phenomena: pre-existing statistical pore distribution, energy dissipation during shock loading and hot spot formations, surface temperature increase of the planar pore surfaces, surface reaction by sublimation, gas phase reaction, gas phase temperature rise and reverse heat flow to the pore surface aiding the surface reaction, solid phase heat conduction, etc. 1D idealized hot spot cell (1DHSC) version of the 3D PBRB model has been converted to a vectorized EOS form for the first time. Results validating the model with the pop plot of RDX in agreement with data through simulation of an assumed plate impact experiment will be presented. In addition, the effect of the surface sublimation model parameters on the rate of reaction, detonation shock pressure, and von-Neumann's peak for thin and thick inert impactor will be presented. We acknowledge Dr. Betsy Rice (ARL), Dr. Suhithi Peiris (DTRA) and Dr. John Brennan (ARL) for their support and discussion. This work is supported by Eglin AFB contract FA8651-08-0108/027 and in part by DTRA contract HDTRA-1-10-1-0035.

  20. Model studies on the first enzyme-catalyzed Ugi reaction.

    PubMed

    Kłossowski, Szymon; Wiraszka, Barbara; Berłożecki, Stanisław; Ostaszewski, Ryszard

    2013-02-01

    Multicomponent reactions are powerful tools for organic chemistry, and among them, the Ugi reaction provides remarkable improvement in many fields of organic chemistry such us combinatorial chemistry, medicinal chemistry, and peptide chemistry. A new, enzyme-catalyzed example of the Ugi three-component reaction is presented. The studies include the selection of an enzyme as well as determination of the scope and limitations of the newly described reaction. The presented method combines the enzyme promiscuity and multicomponent reaction advantages in the first one-pot formation of dipeptide 1. PMID:23343100

  1. Chemical Reaction and Flow Modeling in Fullerene and Nanotube Production

    NASA Technical Reports Server (NTRS)

    Scott, Carl D.; Farhat, Samir; Greendyke, Robert B.

    2004-01-01

    The development of processes to produce fullerenes and carbon nanotubes has largely been empirical. Fullerenes were first discovered in the soot produced by laser ablation of graphite [1]and then in the soot of electric arc evaporated carbon. Techniques and conditions for producing larger and larger quantities of fullerenes depended mainly on trial and error empirical variations of these processes, with attempts to scale them up by using larger electrodes and targets and higher power. Various concepts of how fullerenes and carbon nanotubes were formed were put forth, but very little was done based on chemical kinetics of the reactions. This was mainly due to the complex mixture of species and complex nature of conditions in the reactors. Temperatures in the reactors varied from several thousand degrees Kelvin down to near room temperature. There are hundreds of species possible, ranging from atomic carbon to large clusters of carbonaceous soot, and metallic catalyst atoms to metal clusters, to complexes of metals and carbon. Most of the chemical kinetics of the reactions and the thermodynamic properties of clusters and complexes have only been approximated. In addition, flow conditions in the reactors are transient or unsteady, and three dimensional, with steep spatial gradients of temperature and species concentrations. All these factors make computational simulations of reactors very complex and challenging. This article addresses the development of the chemical reaction involved in fullerene production and extends this to production of carbon nanotubes by the laser ablation/oven process and by the electric arc evaporation process. In addition, the high-pressure carbon monoxide (HiPco) process is discussed. The article is in several parts. The first one addresses the thermochemical aspects of modeling; and considers the development of chemical rate equations, estimates of reaction rates, and thermodynamic properties where they are available. The second part

  2. Incremental Discriminant Analysis in Tensor Space

    PubMed Central

    Chang, Liu; Weidong, Zhao; Tao, Yan; Qiang, Pu; Xiaodan, Du

    2015-01-01

    To study incremental machine learning in tensor space, this paper proposes incremental tensor discriminant analysis. The algorithm employs tensor representation to carry on discriminant analysis and combine incremental learning to alleviate the computational cost. This paper proves that the algorithm can be unified into the graph framework theoretically and analyzes the time and space complexity in detail. The experiments on facial image detection have shown that the algorithm not only achieves sound performance compared with other algorithms, but also reduces the computational issues apparently. PMID:26339229

  3. Modeling of cylindrical alkaline cells III. Mixed-reaction model for the anode

    SciTech Connect

    Chen, Jenn-Shing; Cheh, H.Y. )

    1993-05-01

    A mixed-reaction model has been developed to simulate the discharge behavior of cylindrical alkaline zinc-manganese dioxide primary cells. The analysis of the system considers a whole prismatic cell consisting of a zinc amalgam anode, an inert porous separator, and a manganese dioxide cathode. The domain of investigation extends from the anode to the cathode current collector. The model is based on a macrohomogeneous theory of porous electrodes and includes considerations for the ohmic potential drop, diffusion and convection in the electrolyte, change in porosity and electrolyte decomposition due to chemical and electrochemical reactions, charge-transfer effects, and ionic transport in a concentrated electrolyte. The anode is considered to be a reversible, nonpolarizable electrode with two anodic reactions occurring simultaneously. A parameter which is based on the ratio of the extent of the two reactions is used to characterize the anode-mixed reactions. A solid-state proton diffusion as well as a direct charge transfer are used to describe the cathodic reaction. The performance between cells of different sizes is compared at the same galvanostatic discharge rates per unit cathode mass. Sources of polarization are identified, and the influence of cell behavior by the different operating variables are examined.

  4. Reaction time in ankle movements: a diffusion model analysis

    PubMed Central

    Michmizos, Konstantinos P.; Krebs, Hermano Igo

    2015-01-01

    Reaction time (RT) is one of the most commonly used measures of neurological function and dysfunction. Despite the extensive studies on it, no study has ever examined the RT in the ankle. Twenty-two subjects were recruited to perform simple, 2- and 4-choice RT tasks by visually guiding a cursor inside a rectangular target with their ankle. RT did not change with spatial accuracy constraints imposed by different target widths in the direction of the movement. RT increased as a linear function of potential target stimuli, as would be predicted by Hick–Hyman law. Although the slopes of the regressions were similar, the intercept in dorsal–plantar (DP) direction was significantly smaller than the intercept in inversion–eversion (IE) direction. To explain this difference, we used a hierarchical Bayesian estimation of the Ratcliff's (Psychol Rev 85:59, 1978) diffusion model parameters and divided processing time into cognitive components. The model gave a good account of RTs, their distribution and accuracy values, and hence provided a testimony that the non-decision processing time (overlap of posterior distributions between DP and IE < 0.045), the boundary separation (overlap of the posterior distributions < 0.1) and the evidence accumulation rate (overlap of the posterior distributions < 0.01) components of the RT accounted for the intercept difference between DP and IE. The model also proposed that there was no systematic change in non-decision processing time or drift rate when spatial accuracy constraints were altered. The results were in agreement with the memory drum hypothesis and could be further justified neurophysiologically by the larger innervation of the muscles controlling DP movements. This study might contribute to assessing deficits in sensorimotor control of the ankle and enlighten a possible target for correction in the framework of our on-going effort to develop robotic therapeutic interventions to the ankle of children with cerebral palsy

  5. A comprehensive model to determine the effects of temperature and species fluctuations on reaction rates in turbulent reaction flows

    NASA Technical Reports Server (NTRS)

    Magnotti, F.; Diskin, G.; Matulaitis, J.; Chinitz, W.

    1984-01-01

    The use of silane (SiH4) as an effective ignitor and flame stabilizing pilot fuel is well documented. A reliable chemical kinetic mechanism for prediction of its behavior at the conditions encountered in the combustor of a SCRAMJET engine was calculated. The effects of hydrogen addition on hydrocarbon ignition and flame stabilization as a means for reduction of lengthy ignition delays and reaction times were studied. The ranges of applicability of chemical kinetic models of hydrogen-air combustors were also investigated. The CHARNAL computer code was applied to the turbulent reaction rate modeling.

  6. Comprehensive model to determine the effects of temperature and species fluctuations on reaction rates in turbulent reaction flows

    SciTech Connect

    Magnotti, F.; Diskin, G.; Matulaitis, J.; Chinitz, W.

    1984-01-01

    The use of silane (SiH4) as an effective ignitor and flame stabilizing pilot fuel is well documented. A reliable chemical kinetic mechanism for prediction of its behavior at the conditions encountered in the combustor of a SCRAMJET engine was calculated. The effects of hydrogen addition on hydrocarbon ignition and flame stabilization as a means for reduction of lengthy ignition delays and reaction times were studied. The ranges of applicability of chemical kinetic models of hydrogen-air combustors were also investigated. The CHARNAL computer code was applied to the turbulent reaction rate modeling.

  7. Separate and combined effects of gabapentin and [INCREMENT]9-tetrahydrocannabinol in humans discriminating [INCREMENT]9-tetrahydrocannabinol.

    PubMed

    Lile, Joshua A; Wesley, Michael J; Kelly, Thomas H; Hays, Lon R

    2016-04-01

    The aim of the present study was to examine a potential mechanism of action of gabapentin to manage cannabis-use disorders by determining the interoceptive effects of gabapentin in cannabis users discriminating [INCREMENT]-tetrahydrocannabinol ([INCREMENT]-THC) using a pharmacologically selective drug-discrimination procedure. Eight cannabis users learned to discriminate 30 mg oral [INCREMENT]-THC from placebo and then received gabapentin (600 and 1200 mg), [INCREMENT]-THC (5, 15, and 30 mg), and placebo alone and in combination. Self-report, task performance, and physiological measures were also collected. [INCREMENT]-THC served as a discriminative stimulus, produced positive subjective effects, elevated heart rate, and impaired psychomotor performance. Both doses of gabapentin substituted for the [INCREMENT]-THC discriminative stimulus and engendered subjective and performance-impairing effects that overlapped with those of [INCREMENT]-THC when administered alone. When administered concurrently, gabapentin shifted the discriminative-stimulus effects of [INCREMENT]-THC leftward/upward, and combinations of [INCREMENT]-THC and gabapentin generally produced larger effects on cannabinoid-sensitive outcomes relative to [INCREMENT]-THC alone. These results suggest that one mechanism by which gabapentin might facilitate cannabis abstinence is by producing effects that overlap with those of cannabinoids. PMID:26313650

  8. Environmental Aspects Regarding The Incremental Forming Process

    NASA Astrophysics Data System (ADS)

    Tera, Melania

    2015-09-01

    Future technologies should aim at reducing the consumption of raw materials and energy, avoid technical losses, to save energy and mineral resources, to minimize the emissions and waste, eliminate any irrational use of all resources and also to minimize the environmental impact. The paper present from environmental point of view both a classic forming process such as deep-drawing and incremental forming process. The paper gives an overview of the main environmental aspects regarding the incremental forming process.

  9. Estimating the Optimum Number of Options per Item Using an Incremental Option Paradigm.

    ERIC Educational Resources Information Center

    Trevisan, Michael S.; And Others

    1994-01-01

    The reliabilities of 2-, 3-, 4-, and 5-choice tests were compared through an incremental-option model on a test taken by 154 high school seniors. Creating the test forms incrementally more closely approximates actual test construction. The nonsignificant differences among the option choices support the three-option item. (SLD)

  10. Comparison of the Incremental Validity of the Old and New MCAT.

    ERIC Educational Resources Information Center

    Wolf, Fredric M.; And Others

    The predictive and incremental validity of both the Old and New Medical College Admission Test (MCAT) was examined and compared with a sample of over 300 medical students. Results of zero order and incremental validity coefficients, as well as prediction models resulting from all possible subsets regression analyses using Mallow's Cp criterion,…

  11. External Device to Incrementally Skid the Habitat (E-DISH)

    NASA Technical Reports Server (NTRS)

    Brazell, J. W.; Introne, Steve; Bedell, Lisa; Credle, Ben; Holp, Graham; Ly, Siao; Tait, Terry

    1994-01-01

    A Mars habitat transport system was designed as part of the NASA Mars exploration program. The transport system, the External Device to Incrementally Skid the Habitat (E - DISH), will be used to transport Mars habitats from their landing sites to the colony base and will be detached after unloading. The system requirements for Mars were calculated and scaled for model purposes. Specific model materials are commonly found and recommendations for materials for the Mars design are included.

  12. Glauber model for {alpha}-nucleus total reaction cross section

    SciTech Connect

    Chauhan, Deeksha; Khan, Z. A.

    2009-11-15

    The Coulomb-modified Glauber model is employed to calculate the total reaction cross section ({sigma}{sub R}) for {alpha} particles from {sup 9}Be, {sup 12}C, {sup 16}O, {sup 28}Si, {sup 40}Ca, {sup 58,60}Ni, {sup 112,116,120,124}Sn, and {sup 208}Pb at 117.2, 163.9, and 192.4 MeV and from the lighter nuclei also at 69.6 MeV. Our main focus in this work is to assess the suitability of semiphenomenological parametrization of the NN amplitude (SPNN), used recently [Deeksha Chauhan and Z. A. Khan, Eur. Phys. J. A 41, 179 (2009)], in the analysis of {sigma}{sub R} at the energies under consideration. Using the realistic form factors for the colliding nuclei, it is found that the SPNN works reasonably well and we have quite a satisfactory account of the {sigma}{sub R} data in all the cases. Moreover, our analysis suggests that the SPNN could be taken as fairly stable to describe simultaneously the elastic angular distribution and the {sigma}{sub R} for a wide range of target nuclei in the relatively low-energy region.

  13. Pseudo-Reaction Zone model calibration for Programmed Burn calculations

    NASA Astrophysics Data System (ADS)

    Chiquete, Carlos; Meyer, Chad D.; Quirk, James J.; Short, Mark

    2015-06-01

    The Programmed Burn (PB) engineering methodology for efficiently calculating detonation timing and energy delivery within high explosive (HE) engineering geometries separates the calculation of these two core components. Modern PB approaches utilize Detonation Shock Dynamics (DSD) to provide accurate time-of-arrival information throughout a given geometry, via an experimentally calibrated propagation law relating the surface normal velocity to its local curvature. The Pseudo-Reaction Zone (PRZ) methodology is then used to release the explosive energy in a finite span following the prescribed arrival of the DSD propagated front through a reactive, hydrodynamic calculation. The PRZ energy release rate must be coupled to the local burn velocity set by the DSD surface evolution. In order to synchronize the energy release to the attendant timing calculation, detonation velocity and front shapes resulting from reactive burn simulations utilizing the PRZ rate law and parameters will be fitted to analogues generated via the applied DSD propagation law, thus yielding the PRZ model calibration for the HE.

  14. Mechanism of the Exchange Reaction in HRAS from Multiscale Modeling

    PubMed Central

    Kapoor, Abhijeet; Travesset, Alex

    2014-01-01

    HRAS regulates cell growth promoting signaling processes by cycling between active (GTP-bound) and inactive (GDP-bound) states. Understanding the transition mechanism is central for the design of small molecules to inhibit the formation of RAS-driven tumors. Using a multiscale approach involving coarse-grained (CG) simulations, all-atom classical molecular dynamics (CMD; total of 3.02 µs), and steered molecular dynamics (SMD) in combination with Principal Component Analysis (PCA), we identified the structural features that determine the nucleotide (GDP) exchange reaction. We show that weakening the coupling between the SwitchI (residues 25–40) and SwitchII (residues 59–75) accelerates the opening of SwitchI; however, an open conformation of SwitchI is unstable in the absence of guanine nucleotide exchange factors (GEFs) and rises up towards the bound nucleotide to close the nucleotide pocket. Both I21 and Y32, play a crucial role in SwitchI transition. We show that an open SwitchI conformation is not necessary for GDP destabilization but is required for GDP/Mg escape from the HRAS. Further, we present the first simulation study showing displacement of GDP/Mg away from the nucleotide pocket. Both SwitchI and SwitchII, delays the escape of displaced GDP/Mg in the absence of GEF. Based on these results, a model for the mechanism of GEF in accelerating the exchange process is hypothesized. PMID:25272152

  15. Simulations of diffusion-reaction equations with implications to turbulent combustion modeling

    NASA Technical Reports Server (NTRS)

    Girimaji, Sharath S.

    1993-01-01

    An enhanced diffusion-reaction reaction system (DRS) is proposed as a statistical model for the evolution of multiple scalars undergoing mixing and reaction in an isotropic turbulence field. The DRS model is close enough to the scalar equations in a reacting flow that other statistical models of turbulent mixing that decouple the velocity field from scalar mixing and reaction (e.g. mapping closure model, assumed-pdf models) cannot distinguish the model equations from the original equations. Numerical simulations of DRS are performed for three scalars evolving from non-premixed initial conditions. A simple one-step reversible reaction is considered. The data from the simulations are used (1) to study the effect of chemical conversion on the evolution of scalar statistics, and (2) to evaluate other models (mapping-closure model, assumed multivariate beta-pdf model).

  16. Understanding the incremental value of novel diagnostic tests for tuberculosis.

    PubMed

    Arinaminpathy, Nimalan; Dowdy, David

    2015-12-01

    Tuberculosis is a major source of global mortality caused by infection, partly because of a tremendous ongoing burden of undiagnosed disease. Improved diagnostic technology may play an increasingly crucial part in global efforts to end tuberculosis, but the ability of diagnostic tests to curb tuberculosis transmission is dependent on multiple factors, including the time taken by a patient to seek health care, the patient's symptoms, and the patterns of transmission before diagnosis. Novel diagnostic assays for tuberculosis have conventionally been evaluated on the basis of characteristics such as sensitivity and specificity, using assumptions that probably overestimate the impact of diagnostic tests on transmission. We argue for a shift in focus to the evaluation of such tests' incremental value, defining outcomes that reflect each test's purpose (for example, transmissions averted) and comparing systems with the test against those without, in terms of those outcomes. Incremental value can also be measured in units of outcome per incremental unit of resource (for example, money or human capacity). Using a novel, simplified model of tuberculosis transmission that addresses some of the limitations of earlier tuberculosis diagnostic models, we demonstrate that the incremental value of any novel test depends not just on its accuracy, but also on elements such as patient behaviour, tuberculosis natural history and health systems. By integrating these factors into a single unified framework, we advance an approach to the evaluation of new diagnostic tests for tuberculosis that considers the incremental value at the population level and demonstrates how additional data could inform more-effective implementation of tuberculosis diagnostic tests under various conditions. PMID:26633767

  17. Nitric oxide dioxygenation reaction by oxy-coboglobin models: in-situ low-temperature FTIR characterization of coordinated peroxynitrite.

    PubMed

    Kurtikyan, Tigran S; Eksuzyan, Shahane R; Hayrapetyan, Vardan A; Martirosyan, Garik G; Hovhannisyan, Gohar S; Goodwin, John A

    2012-08-22

    The oxy-cobolglobin models of the general formula (NH(3))Co(Por)(O(2)) (Por = meso-tetra-phenyl and meso-tetra-p-tolylporphyrinato dianions) were constructed by sequential low temperature interaction of NH(3) and dioxygen with microporous layers of Co-porphyrins. At cryogenic temperatures small increments of NO were introduced into the cryostat and the following reactions were monitored by the FTIR and UV-visible spectroscopy during slow warming. Upon warming the layers from 80 to 120 K a set of new IR bands grows with correlating intensities along with the consumption of the ν(O(2)) band. Isotope labeling experiments with (18)O(2), (15)NO and N(18)O along with DFT calculations provides a basis for assigning them to the six-coordinate peroxynitrite complexes (NH(3))Co(Por)(OONO). Over the course of warming the layers from 140 to 170 K these complexes decompose and there are spectral features suggesting the formation of nitrogen dioxide NO(2). Upon keeping the layers at 180-210 K the bands of NO(2) gradually decrease in intensity and the set of new bands grows in the range of 1480, 1270, and 980 cm(-1). These bands have their isotopic counterparts when (15)NO, (18)O(2) and N(18)O are used in the experiments and certainly belong to the 6-coordinate nitrato complexes (NH(3))Co(Por)(η(1)-ONO(2)) demonstrating the ability of oxy coboglobin models to promote the nitric oxide dioxygenation (NOD) reaction similar to oxy-hemes. As in the case of Hb, Mb and model iron-porphyrins, the six-coordinate nitrato complexes are not stable at room temperature and dissociate to give nitrate anion and oxidized cationic complex Co(III)(Por)(NH(3))(1,2). PMID:22881578

  18. International Space Station Increment Operations Services

    NASA Astrophysics Data System (ADS)

    Michaelis, Horst; Sielaff, Christian

    2002-01-01

    The Industrial Operator (IO) has defined End-to-End services to perform efficiently all required operations tasks for the Manned Space Program (MSP) as agreed during the Ministerial Council in Edinburgh in November 2001. Those services are the result of a detailed task analysis based on the operations processes as derived from the Space Station Program Implementation Plans (SPIP) and defined in the Operations Processes Documents (OPD). These services are related to ISS Increment Operations and ATV Mission Operations. Each of these End-to-End services is typically characterised by the following properties: It has a clearly defined starting point, where all requirements on the end-product are fixed and associated performance metrics of the customer are well defined. It has a clearly defined ending point, when the product or service is delivered to the customer and accepted by him, according to the performance metrics defined at the start point. The implementation of the process might be restricted by external boundary conditions and constraints mutually agreed with the customer. As far as those are respected the IO has the free choice to select methods and means of implementation. The ISS Increment Operations Service (IOS) activities required for the MSP Exploitation program cover the complete increment specific cycle starting with the support to strategic planning and ending with the post increment evaluation. These activities are divided into sub-services including the following tasks: - ISS Planning Support covering the support to strategic and tactical planning up to the generation - Development &Payload Integration Support - ISS Increment Preparation - ISS Increment Execution These processes are tight together by the Increment Integration Management, which provides the planning and scheduling of all activities as well as the technical management of the overall process . The paper describes the entire End-to-End ISS Increment Operations service and the

  19. Chemical reaction model for oil and gas generation from type 1 and type 2 kerogen

    SciTech Connect

    Braun, R.L.; Burnham, A.K.

    1993-06-01

    A global model for the generation of oil and gas from petroleum source rocks is presented. The model consists of 13 chemical species and 10 reactions, including an alternate-pathway mechanism for kerogen pyrolysis. Reaction rate parameters and stoichiometry coefficients determined from a variety of pyrolysis data are given for both type I and type II kerogen. Use of the chemical reaction model is illustrated for typical geologic conditions.

  20. Transport Properties of a Kinetic Model for Chemical Reactions without Barriers

    SciTech Connect

    Alves, Giselle M.; Kremer, Gilberto M.; Soares, Ana Jacinta

    2011-05-20

    A kinetic model of the Boltzmann equation for chemical reactions without energy barrier is considered here with the aim of evaluating the reaction rate and characterizing the transport coefficient of shear viscosity for the reactive system. The Chapman-Enskog solution of the Boltzmann equation is used to compute the chemical reaction effects, in a flow regime for which the reaction process is close to the final equilibrium state. Some numerical results are provided illustrating that the considered chemical reaction without energy barrier can induce an appreciable influence on the reaction rate and on the transport coefficient of shear viscosity.

  1. Ares I Reaction Control System Propellant Feedline Decontamination Modeling

    NASA Technical Reports Server (NTRS)

    Pasch, James J.

    2010-01-01

    The objective of the work presented here is to quantify the effects of purge gas temperature, pressure, and mass flow rate on Hydrazine (Hz) decontamination rates of the Ares I Roll Control System and Reaction Control System. A survey of experts in this field revealed the absence of any decontamination rate prediction models. Three basic decontamination methods were identified for analysis and modeling. These include low pressure eduction, high flow rate purge, and pulse purge. For each method, an approach to predict the Hz mass transfer rate, as a function of system pressure, temperature, and purge gas mass flow rate, is developed based on the applicable physics. The models show that low pressure eduction is two orders of magnitude more effective than the high velocity purge, which in turn is two orders of magnitude more effective than the pure diffusion component of pulse purging of deadheads. Eduction subjects the system to low pressure conditions that promote the extraction of Hz vapors. At 120 F, Hz is saturated at approximately 1 psia. At lower pressures and 120 F, Hz will boil, which is an extremely efficient means to remove liquid Hz. The Hz boiling rate is predicted by equating the rate at which energy is added to the saturated liquid Hz through heaters at the tube outer wall with the energy removed from the liquid through evaporation. Boil-off fluxes were predicted by iterating through the range of local pressures with limits set by the minimum allowed pressure of 0.2 psia and maximum allowed wall temperature of 120 F established by the heaters, which gives a saturation pressure of approximately 1.0 psia. Figure 1 shows the resulting boil-off fluxes as a function of local eduction pressure. As depicted in figure 1, the flux is a strong inverse function of eduction pressure, and that minimizing the eduction pressure maximizes the boil-off flux. Also, higher outer wall temperatures lead to higher boil-off fluxes and allow for boil-off over a greater range

  2. Modeling Scalable Pattern Generation in DNA Reaction Networks

    PubMed Central

    Allen, Peter B.; Chen, Xi; Simpson, Zack B.; Ellington, Andrew D.

    2013-01-01

    We have developed a theoretical framework for developing patterns in multiple dimensions using controllable diffusion and designed reactions implemented in DNA. This includes so-called strand displacement reactions in which one single-stranded DNA hybridizes to a hemi-duplex DNA and displaces another single-stranded DNA, reversibly or irreversibly. These reactions can be designed to proceed with designed rate and molecular specificity. By also controlling diffusion by partial complementarity to a stationary, cross-linked DNA, we can generate predictable patterns. We demonstrate this with several simulations showing deterministic, predictable shapes in space. PMID:25506295

  3. The general mathematical model of CO oxidation reaction over Pd-zeolite catalyst

    NASA Astrophysics Data System (ADS)

    Kurkina, E. S.; Tolstunova, E. D.

    2001-10-01

    A new distributed mathematical model of reaction of CO oxidation over Pd-zeolite catalyst is presented. The model takes into account passing of the reactant flow through the catalyst layer, diffusion in pores of zeolite matrix, reaction on the surface of embedded Pd clusters, heat effect of the reaction, heat and mass transfer across the catalyst layer. Reaction on the Pd clusters is described by the new point model suggested herein. The model admits the existence of regular, chaotic and mixed-mode oscillations at the values of the parameters close to the experimental conditions.

  4. Modeling adsorption and reactions of organic molecules at metal surfaces.

    PubMed

    Liu, Wei; Tkatchenko, Alexandre; Scheffler, Matthias

    2014-11-18

    CONSPECTUS: The understanding of adsorption and reactions of (large) organic molecules at metal surfaces plays an increasingly important role in modern surface science and technology. Such hybrid inorganic/organic systems (HIOS) are relevant for many applications in catalysis, light-emitting diodes, single-molecule junctions, molecular sensors and switches, and photovoltaics. Obviously, the predictive modeling and understanding of the structure and stability of such hybrid systems is an essential prerequisite for tuning their electronic properties and functions. At present, density-functional theory (DFT) is the most promising approach to study the structure, stability, and electronic properties of complex systems, because it can be applied to both molecules and solids comprising thousands of atoms. However, state-of-the-art approximations to DFT do not provide a consistent and reliable description for HIOS, which is largely due to two issues: (i) the self-interaction of the electrons with themselves arising from the Hartree term of the total energy that is not fully compensated in approximate exchange-correlation functionals, and (ii) the lack of long-range part of the ubiquitous van der Waals (vdW) interactions. The self-interaction errors sometimes lead to incorrect description of charge transfer and electronic level alignment in HIOS, although for molecules adsorbed on metals these effects will often cancel out in total energy differences. Regarding vdW interactions, several promising vdW-inclusive DFT-based methods have been recently demonstrated to yield remarkable accuracy for intermolecular interactions in the gas phase. However, the majority of these approaches neglect the nonlocal collective electron response in the vdW energy tail, an effect that is particularly strong in condensed phases and at interfaces between different materials. Here we show that the recently developed DFT+vdW(surf) method that accurately accounts for the collective electronic

  5. Chemical modeling of irreversible reactions in nuclear waste-water-rock systems

    SciTech Connect

    Wolery, T.J.

    1981-02-01

    Chemical models of aqueous geochemical systems are usually built on the concept of thermodynamic equilibrium. Though many elementary reactions in a geochemical system may be close to equilibrium, others may not be. Chemical models of aqueous fluids should take into account that many aqueous redox reactions are among the latter. The behavior of redox reactions may critically affect migration of certain radionuclides, especially the actinides. In addition, the progress of reaction in geochemical systems requires thermodynamic driving forces associated with elementary reactions not at equilibrium, which are termed irreversible reactions. Both static chemical models of fluids and dynamic models of reacting systems have been applied to a wide spectrum of problems in water-rock interactions. Potential applications in nuclear waste disposal range from problems in geochemical aspects of site evaluation to those of waste-water-rock interactions. However, much further work in the laboratory and the field will be required to develop and verify such applications of chemical modeling.

  6. Recent Developments of the Nuclear Reaction Model Code EMPIRE

    SciTech Connect

    Herman, M.; Oblozinsky, P.; Capote, R.; Trkov, A.; Zerkin, V.; Sin, M.; Ventura, A.

    2005-05-24

    Recent extensions and improvements of the EMPIRE code system are outlined. They add to the code new capabilities such as fission of actinides, preequilibrium emission of clusters, photo-nuclear reactions, and reactions on excited targets. These features, along with improved ENDF formatting, exclusive spectra, and recoils make the forthcoming 2.19 release a complete tool for evaluation of nuclear data at incident energies above the resonance region.

  7. Observers for Systems with Nonlinearities Satisfying an Incremental Quadratic Inequality

    NASA Technical Reports Server (NTRS)

    Acikmese, Ahmet Behcet; Corless, Martin

    2004-01-01

    We consider the problem of state estimation for nonlinear time-varying systems whose nonlinearities satisfy an incremental quadratic inequality. These observer results unifies earlier results in the literature; and extend it to some additional classes of nonlinearities. Observers are presented which guarantee that the state estimation error exponentially converges to zero. Observer design involves solving linear matrix inequalities for the observer gain matrices. Results are illustrated by application to a simple model of an underwater.

  8. MELTING OF GLASS BATCH - MODEL FOR MULTIPLE OVERLAPPING GAS-EVOLVING REACTIONS

    SciTech Connect

    KRUGER AA; PIERCE DA; POKORNY R; HRMA PR

    2012-02-07

    In this study, we present a model for the kinetics of multiple overlapping reactions. Mathematical representation of the kinetics of gas-evolving reactions is crucial for the modeling of the feed-to-glass conversion in a waste-glass melter. The model simulates multiple gas-evolving reactions that occur during heating of a high-alumina high-level waste melter feed. To obtain satisfactory kinetic parameters, we employed Kissinger's method combined with least-squares analysis. The power-law kinetics with variable reaction order sufficed for obtaining excellent agreement with measured thermogravimetric analysis data.

  9. Modeled Neutron Induced Nuclear Reaction Cross Sections for Radiochemistry in the region of Iriduim and Gold

    SciTech Connect

    Hoffman, R D; Dietrich, F S; Kelley, K; Escher, J; Bauer, R; Mustafa, M

    2008-02-26

    We have developed a set of modeled nuclear reaction cross sections for use in radiochemical diagnostics. Systematics for the input parameters required by the Hauser-Feshbach statistical model were developed and used to calculate neutron induced nuclear reaction cross sections for targets ranging from osmium (Z = 76) to gold (Z = 79). Of particular interest are the cross sections on Ir and Au including reactions on isomeric targets.

  10. Design and Performance Analysis of Incremental Networked Predictive Control Systems.

    PubMed

    Pang, Zhong-Hua; Liu, Guo-Ping; Zhou, Donghua

    2016-06-01

    This paper is concerned with the design and performance analysis of networked control systems with network-induced delay, packet disorder, and packet dropout. Based on the incremental form of the plant input-output model and an incremental error feedback control strategy, an incremental networked predictive control (INPC) scheme is proposed to actively compensate for the round-trip time delay resulting from the above communication constraints. The output tracking performance and closed-loop stability of the resulting INPC system are considered for two cases: 1) plant-model match case and 2) plant-model mismatch case. For the former case, the INPC system can achieve the same output tracking performance and closed-loop stability as those of the corresponding local control system. For the latter case, a sufficient condition for the stability of the closed-loop INPC system is derived using the switched system theory. Furthermore, for both cases, the INPC system can achieve a zero steady-state output tracking error for step commands. Finally, both numerical simulations and practical experiments on an Internet-based servo motor system illustrate the effectiveness of the proposed method. PMID:26186798