Air quality modeling: evaluation of chemical and meteorological parameterizations

International Nuclear Information System (INIS)

Kim, Youngseob

2011-01-01

The influence of chemical mechanisms and meteorological parameterizations on pollutant concentrations calculated with an air quality model is studied. The influence of the differences between two gas-phase chemical mechanisms on the formation of ozone and aerosols in Europe is low on average. For ozone, the large local differences are mainly due to the uncertainty associated with the kinetics of nitrogen monoxide (NO) oxidation reactions on the one hand and the representation of different pathways for the oxidation of aromatic compounds on the other hand. The aerosol concentrations are mainly influenced by the selection of all major precursors of secondary aerosols and the explicit treatment of chemical regimes corresponding to the nitrogen oxides (NO x ) levels. The influence of the meteorological parameterizations on the concentrations of aerosols and their vertical distribution is evaluated over the Paris region in France by comparison to lidar data. The influence of the parameterization of the dynamics in the atmospheric boundary layer is important; however, it is the use of an urban canopy model that improves significantly the modeling of the pollutant vertical distribution (author) [fr

A unitary signal-detection model of implicit and explicit memory.

Science.gov (United States)

Berry, Christopher J; Shanks, David R; Henson, Richard N A

2008-10-01

Do dissociations imply independent systems? In the memory field, the view that there are independent implicit and explicit memory systems has been predominantly supported by dissociation evidence. Here, we argue that many of these dissociations do not necessarily imply distinct memory systems. We review recent work with a single-system computational model that extends signal-detection theory (SDT) to implicit memory. SDT has had a major influence on research in a variety of domains. The current work shows that it can be broadened even further in its range of application. Indeed, the single-system model that we present does surprisingly well in accounting for some key dissociations that have been taken as evidence for independent implicit and explicit memory systems.

Scaling-up spatially-explicit ecological models using graphics processors

NARCIS (Netherlands)

Koppel, Johan van de; Gupta, Rohit; Vuik, Cornelis

2011-01-01

How the properties of ecosystems relate to spatial scale is a prominent topic in current ecosystem research. Despite this, spatially explicit models typically include only a limited range of spatial scales, mostly because of computing limitations. Here, we describe the use of graphics processors to

Explicit estimating equations for semiparametric generalized linear latent variable models

KAUST Repository

Ma, Yanyuan

2010-07-05

We study generalized linear latent variable models without requiring a distributional assumption of the latent variables. Using a geometric approach, we derive consistent semiparametric estimators. We demonstrate that these models have a property which is similar to that of a sufficient complete statistic, which enables us to simplify the estimating procedure and explicitly to formulate the semiparametric estimating equations. We further show that the explicit estimators have the usual root n consistency and asymptotic normality. We explain the computational implementation of our method and illustrate the numerical performance of the estimators in finite sample situations via extensive simulation studies. The advantage of our estimators over the existing likelihood approach is also shown via numerical comparison. We employ the method to analyse a real data example from economics. © 2010 Royal Statistical Society.

Flood vulnerability assessment of residential buildings by explicit damage process modelling

DEFF Research Database (Denmark)

Custer, Rocco; Nishijima, Kazuyoshi

2015-01-01

The present paper introduces a vulnerability modelling approach for residential buildings in flood. The modelling approach explicitly considers relevant damage processes, i.e. water infiltration into the building, mechanical failure of components in the building envelope and damage from water...

Predicting continental-scale patterns of bird species richness with spatially explicit models

DEFF Research Database (Denmark)

Rahbek, Carsten; Gotelli, Nicholas J; Colwell, Robert K

2007-01-01

the extraordinary diversity of avian species in the montane tropics, the most species-rich region on Earth. Our findings imply that correlative climatic models substantially underestimate the importance of historical factors and small-scale niche-driven assembly processes in shaping contemporary species-richness......The causes of global variation in species richness have been debated for nearly two centuries with no clear resolution in sight. Competing hypotheses have typically been evaluated with correlative models that do not explicitly incorporate the mechanisms responsible for biotic diversity gradients....... Here, we employ a fundamentally different approach that uses spatially explicit Monte Carlo models of the placement of cohesive geographical ranges in an environmentally heterogeneous landscape. These models predict species richness of endemic South American birds (2248 species) measured...

Explicit ions/implicit water generalized Born model for nucleic acids

Science.gov (United States)

Tolokh, Igor S.; Thomas, Dennis G.; Onufriev, Alexey V.

2018-05-01

The ion atmosphere around highly charged nucleic acid molecules plays a significant role in their dynamics, structure, and interactions. Here we utilized the implicit solvent framework to develop a model for the explicit treatment of ions interacting with nucleic acid molecules. The proposed explicit ions/implicit water model is based on a significantly modified generalized Born (GB) model and utilizes a non-standard approach to define the solute/solvent dielectric boundary. Specifically, the model includes modifications to the GB interaction terms for the case of multiple interacting solutes—disconnected dielectric boundary around the solute-ion or ion-ion pairs. A fully analytical description of all energy components for charge-charge interactions is provided. The effectiveness of the approach is demonstrated by calculating the potential of mean force for Na+-Cl- ion pair and by carrying out a set of Monte Carlo (MC) simulations of mono- and trivalent ions interacting with DNA and RNA duplexes. The monovalent (Na+) and trivalent (CoHex3+) counterion distributions predicted by the model are in close quantitative agreement with all-atom explicit water molecular dynamics simulations used as reference. Expressed in the units of energy, the maximum deviations of local ion concentrations from the reference are within kBT. The proposed explicit ions/implicit water GB model is able to resolve subtle features and differences of CoHex distributions around DNA and RNA duplexes. These features include preferential CoHex binding inside the major groove of the RNA duplex, in contrast to CoHex biding at the "external" surface of the sugar-phosphate backbone of the DNA duplex; these differences in the counterion binding patters were earlier shown to be responsible for the observed drastic differences in condensation propensities between short DNA and RNA duplexes. MC simulations of CoHex ions interacting with the homopolymeric poly(dA.dT) DNA duplex with modified (de

Explicit Modeling of Ancestry Improves Polygenic Risk Scores and BLUP Prediction.

Science.gov (United States)

Chen, Chia-Yen; Han, Jiali; Hunter, David J; Kraft, Peter; Price, Alkes L

2015-09-01

Polygenic prediction using genome-wide SNPs can provide high prediction accuracy for complex traits. Here, we investigate the question of how to account for genetic ancestry when conducting polygenic prediction. We show that the accuracy of polygenic prediction in structured populations may be partly due to genetic ancestry. However, we hypothesized that explicitly modeling ancestry could improve polygenic prediction accuracy. We analyzed three GWAS of hair color (HC), tanning ability (TA), and basal cell carcinoma (BCC) in European Americans (sample size from 7,440 to 9,822) and considered two widely used polygenic prediction approaches: polygenic risk scores (PRSs) and best linear unbiased prediction (BLUP). We compared polygenic prediction without correction for ancestry to polygenic prediction with ancestry as a separate component in the model. In 10-fold cross-validation using the PRS approach, the R(2) for HC increased by 66% (0.0456-0.0755; P ancestry, which prevents ancestry effects from entering into each SNP effect and being overweighted. Surprisingly, explicitly modeling ancestry produces a similar improvement when using the BLUP approach, which fits all SNPs simultaneously in a single variance component and causes ancestry to be underweighted. We validate our findings via simulations, which show that the differences in prediction accuracy will increase in magnitude as sample sizes increase. In summary, our results show that explicitly modeling ancestry can be important in both PRS and BLUP prediction. © 2015 WILEY PERIODICALS, INC.

Model of high-tech businesses management under the trends of explicit and implicit knowledge markets: classification and business model

OpenAIRE

Guzel Isayevna Gumerova; Elmira Shamilevna Shaimieva

2015-01-01

Objective to define the notion of ldquohightech businessrdquo to elaborate classification of hightech businesses to elaborate the business model for hightech business management. Methods general scientific methods of theoretical and empirical cognition. Results the research presents a business model of hightech businesses management basing on the trends of explicit and explicit knowledge market with the dominating implicit knowledge market classification of hightech business...

Economic model predictive control theory, formulations and chemical process applications

CERN Document Server

Ellis, Matthew; Christofides, Panagiotis D

2017-01-01

This book presents general methods for the design of economic model predictive control (EMPC) systems for broad classes of nonlinear systems that address key theoretical and practical considerations including recursive feasibility, closed-loop stability, closed-loop performance, and computational efficiency. Specifically, the book proposes: Lyapunov-based EMPC methods for nonlinear systems; two-tier EMPC architectures that are highly computationally efficient; and EMPC schemes handling explicitly uncertainty, time-varying cost functions, time-delays and multiple-time-scale dynamics. The proposed methods employ a variety of tools ranging from nonlinear systems analysis, through Lyapunov-based control techniques to nonlinear dynamic optimization. The applicability and performance of the proposed methods are demonstrated through a number of chemical process examples. The book presents state-of-the-art methods for the design of economic model predictive control systems for chemical processes. In addition to being...

Comparison of Explicitly Simulated and Downscaled Tropical Cyclone Activity in a High-Resolution Global Climate Model

Directory of Open Access Journals (Sweden)

Hirofumi Tomita

2010-01-01

Full Text Available The response of tropical cyclone activity to climate change is a matter of great inherent interest and practical importance. Most current global climate models are not, however, capable of adequately resolving tropical cyclones; this has led to the development of downscaling techniques designed to infer tropical cyclone activity from the large-scale fields produced by climate models. Here we compare the statistics of tropical cyclones simulated explicitly in a very high resolution (~14 km grid mesh global climate model to the results of one such downscaling technique driven by the same global model. This is done for a simulation of the current climate and also for a simulation of a climate warmed by the addition of carbon dioxide. The explicitly simulated and downscaled storms are similarly distributed in space, but the intensity distribution of the downscaled events has a somewhat longer high-intensity tail, owing to the higher resolution of the downscaling model. Both explicitly simulated and downscaled events show large increases in the frequency of events at the high-intensity ends of their respective intensity distributions, but the downscaled storms also show increases in low-intensity events, whereas the explicitly simulated weaker events decline in number. On the regional scale, there are large differences in the responses of the explicitly simulated and downscaled events to global warming. In particular, the power dissipation of downscaled events shows a 175% increase in the Atlantic, while the power dissipation of explicitly simulated events declines there.

Dynamic modeling and explicit/multi-parametric MPC control of pressure swing adsorption systems

KAUST Repository

Khajuria, Harish

2011-01-01

Pressure swing adsorption (PSA) is a flexible, albeit complex gas separation system. Due to its inherent nonlinear nature and discontinuous operation, the design of a model based PSA controller, especially with varying operating conditions, is a challenging task. This work focuses on the design of an explicit/multi-parametric model predictive controller for a PSA system. Based on a system involving four adsorbent beds separating 70% H2, 30% CH4 mixture into high purity hydrogen, the key controller objective is to fast track H2 purity to a set point value of 99.99%. To perform this task, a rigorous and systematic framework is employed. First, a high fidelity detailed dynamic model is built to represent the system\\'s real operation, and understand its dynamic behavior. The model is then used to derive appropriate linear models by applying suitable system identification techniques. For the reduced models, a model predictive control (MPC) step is formulated, where latest developments in multi-parametric programming and control are applied to derive a novel explicit MPC controller. To test the performance of the designed controller, closed loop simulations are performed where the dynamic model is used as the virtual plant. Comparison studies of the derived explicit MPC controller are also performed with conventional PID controllers. © 2010 Elsevier Ltd. All rights reserved.

High Performance Programming Using Explicit Shared Memory Model on Cray T3D1

Science.gov (United States)

Simon, Horst D.; Saini, Subhash; Grassi, Charles

1994-01-01

The Cray T3D system is the first-phase system in Cray Research, Inc.'s (CRI) three-phase massively parallel processing (MPP) program. This system features a heterogeneous architecture that closely couples DEC's Alpha microprocessors and CRI's parallel-vector technology, i.e., the Cray Y-MP and Cray C90. An overview of the Cray T3D hardware and available programming models is presented. Under Cray Research adaptive Fortran (CRAFT) model four programming methods (data parallel, work sharing, message-passing using PVM, and explicit shared memory model) are available to the users. However, at this time data parallel and work sharing programming models are not available to the user community. The differences between standard PVM and CRI's PVM are highlighted with performance measurements such as latencies and communication bandwidths. We have found that the performance of neither standard PVM nor CRI s PVM exploits the hardware capabilities of the T3D. The reasons for the bad performance of PVM as a native message-passing library are presented. This is illustrated by the performance of NAS Parallel Benchmarks (NPB) programmed in explicit shared memory model on Cray T3D. In general, the performance of standard PVM is about 4 to 5 times less than obtained by using explicit shared memory model. This degradation in performance is also seen on CM-5 where the performance of applications using native message-passing library CMMD on CM-5 is also about 4 to 5 times less than using data parallel methods. The issues involved (such as barriers, synchronization, invalidating data cache, aligning data cache etc.) while programming in explicit shared memory model are discussed. Comparative performance of NPB using explicit shared memory programming model on the Cray T3D and other highly parallel systems such as the TMC CM-5, Intel Paragon, Cray C90, IBM-SP1, etc. is presented.

Prediction of strongly-heated gas flows in a vertical tube using explicit algebraic stress/heat-flux models

International Nuclear Information System (INIS)

Baek, Seong Gu; Park, Seung O.

2003-01-01

This paper provides the assessment of prediction performance of explicit algebraic stress and heat-flux models under conditions of mixed convective gas flows in a strongly-heated vertical tube. Two explicit algebraic stress models and four algebraic heat-flux models are selected for assessment. Eight combinations of explicit algebraic stress and heat-flux models are used in predicting the flows experimentally studied by Shehata and McEligot (IJHMT 41(1998) p.4333) in which property variation was significant. Among the various model combinations, the Wallin and Johansson (JFM 403(2000) p. 89) explicit algebraic stress model-Abe, Kondo, and Nagano (IJHFF 17(1996) p. 228) algebraic heat-flux model combination is found to perform best. We also found that the dimensionless wall distance y + should be calculated based on the local property rather than the property at the wall for property-variation flows. When the buoyancy or the property variation effects are so strong that the flow may relaminarize, the choice of the basic platform two-equation model is a most important factor in improving the predictions

Modeling the Explicit Chemistry of Anthropogenic and Biogenic Organic Aerosols

Energy Technology Data Exchange (ETDEWEB)

Madronich, Sasha [Univ. Corporation for Atmospheric Research, Boulder, CO (United States)

2015-12-09

The atmospheric burden of Secondary Organic Aerosols (SOA) remains one of the most important yet uncertain aspects of the radiative forcing of climate. This grant focused on improving our quantitative understanding of SOA formation and evolution, by developing, applying, and improving a highly detailed model of atmospheric organic chemistry, the Generation of Explicit Chemistry and Kinetics of Organics in the Atmosphere (GECKO-A) model. Eleven (11) publications have resulted from this grant.

Testing the cognitive catalyst model of rumination with explicit and implicit cognitive content.

Science.gov (United States)

Sova, Christopher C; Roberts, John E

2018-06-01

The cognitive catalyst model posits that rumination and negative cognitive content, such as negative schema, interact to predict depressive affect. Past research has found support for this model using explicit measures of negative cognitive content such as self-report measures of trait self-esteem and dysfunctional attitudes. The present study tested whether these findings would extend to implicit measures of negative cognitive content such as implicit self-esteem, and whether effects would depend on initial mood state and history of depression. Sixty-one undergraduate students selected on the basis of depression history (27 previously depressed; 34 never depressed) completed explicit and implicit measures of negative cognitive content prior to random assignment to a rumination induction followed by a distraction induction or vice versa. Dysphoric affect was measured both before and after these inductions. Analyses revealed that explicit measures, but not implicit measures, interacted with rumination to predict change in dysphoric affect, and these interactions were further moderated by baseline levels of dysphoria. Limitations include the small nonclinical sample and use of a self-report measure of depression history. These findings suggest that rumination amplifies the association between explicit negative cognitive content and depressive affect primarily among people who are already experiencing sad mood. Copyright © 2018 Elsevier Ltd. All rights reserved.

The SOA/VOC/NOx system: an explicit model of secondary organic aerosol formation

Directory of Open Access Journals (Sweden)

S. Madronich

2007-11-01

Full Text Available Our current understanding of secondary organic aerosol (SOA formation is limited by our knowledge of gaseous secondary organics involved in gas/particle partitioning. The objective of this study is to explore (i the potential for products of multiple oxidation steps contributing to SOA, and (ii the evolution of the SOA/VOC/NOx system. We developed an explicit model based on the coupling of detailed gas-phase oxidation schemes with a thermodynamic condensation module. Such a model allows prediction of SOA mass and speciation on the basis of first principles. The SOA/VOC/NOx system is studied for the oxidation of 1-octene under atmospherically relevant concentrations. In this study, gaseous oxidation of octene is simulated to lead to SOA formation. Contributors to SOA formation are shown to be formed via multiple oxidation steps of the parent hydrocarbon. The behaviour of the SOA/VOC/NOx system simulated using the explicit model agrees with general tendencies observed during laboratory chamber experiments. This explicit modelling of SOA formation appears as a useful exploratory tool to (i support interpretations of SOA formation observed in laboratory chamber experiments, (ii give some insights on SOA formation under atmospherically relevant conditions and (iii investigate implications for the regional/global lifetimes of the SOA.

Diagnosis of dynamic systems based on explicit and implicit behavioural models: an application to gas turbines in Esprit Project Tiger

Energy Technology Data Exchange (ETDEWEB)

Trave-Massuyes, L. [Centre National de la Recherche Scientifique (CNRS), 31 - Toulouse (France); Milne, R.

1995-12-31

We are interested in the monitoring and diagnosis of dynamic systems. In our work, we are combining explicit temporal models of the behaviour of a dynamic system with implicit behavioural models supporting model based approaches. This work is drive by the needs of and applied to, two gas turbines of very different size and power. In this paper we describe the problems of building systems for these domains and illustrate how we have developed a system where these two approaches complement each other to provide a comprehensive fault detection and diagnosis system. We also explore the strengths and weaknesses of each approach. The work described here is currently working continuously, on line to a gas turbine in a major chemical plant. (author) 24 refs.

Diagnosis of dynamic systems based on explicit and implicit behavioural models: an application to gas turbines in Esprit Project Tiger

Energy Technology Data Exchange (ETDEWEB)

Trave-Massuyes, L [Centre National de la Recherche Scientifique (CNRS), 31 - Toulouse (France); Milne, R

1996-12-31

We are interested in the monitoring and diagnosis of dynamic systems. In our work, we are combining explicit temporal models of the behaviour of a dynamic system with implicit behavioural models supporting model based approaches. This work is drive by the needs of and applied to, two gas turbines of very different size and power. In this paper we describe the problems of building systems for these domains and illustrate how we have developed a system where these two approaches complement each other to provide a comprehensive fault detection and diagnosis system. We also explore the strengths and weaknesses of each approach. The work described here is currently working continuously, on line to a gas turbine in a major chemical plant. (author) 24 refs.

Modeling single versus multiple systems in implicit and explicit memory.

Science.gov (United States)

Starns, Jeffrey J; Ratcliff, Roger; McKoon, Gail

2012-04-01

It is currently controversial whether priming on implicit tasks and discrimination on explicit recognition tests are supported by a single memory system or by multiple, independent systems. In a Psychological Review article, Berry and colleagues used mathematical modeling to address this question and provide compelling evidence against the independent-systems approach. Copyright © 2012 Elsevier Ltd. All rights reserved.

Coupled sulfur isotopic and chemical mass transfer modeling: Approach and application to dynamic hydrothermal processes

International Nuclear Information System (INIS)

Janecky, D.R.

1988-01-01

A computational modeling code (EQPSreverse arrowS) has been developed to examine sulfur isotopic distribution pathways coupled with calculations of chemical mass transfer pathways. A post processor approach to EQ6 calculations was chosen so that a variety of isotopic pathways could be examined for each reaction pathway. Two types of major bounding conditions were implemented: (1) equilibrium isotopic exchange between sulfate and sulfide species or exchange only accompanying chemical reduction and oxidation events, and (2) existence or lack of isotopic exchange between solution species and precipitated minerals, parallel to the open and closed chemical system formulations of chemical mass transfer modeling codes. All of the chemical data necessary to explicitly calculate isotopic distribution pathways is generated by most mass transfer modeling codes and can be input to the EQPS code. Routines are built in to directly handle EQ6 tabular files. Chemical reaction models of seafloor hydrothermal vent processes and accompanying sulfur isotopic distribution pathways illustrate the capabilities of coupling EQPSreverse arrowS with EQ6 calculations, including the extent of differences that can exist due to the isotopic bounding condition assumptions described above. 11 refs., 2 figs

Fire Propagation Tracing Model in the Explicit Treatment of Events of Fire PSA

International Nuclear Information System (INIS)

Lim, Ho Gon; Han, Sang Hoon; Yang, Jun Eon

2010-01-01

The fire propagation model in a fire PSA has not been considered analytically instead a simplified analyst's intuition was used to consider the fire propagation path. A fire propagation equation is developed to trace all the propagation paths in the fire area in which a zone is defined to identify various fire ignition sources. An initiation of fire is assumed to take place in a zone. Then, the propagation is modeled with a Boolean equation. Since the explicit fire PSA modeling requires an exclusive event set to sum up the..., exclusive event sets are derived from the fire propagation equation. As an example, we show the exclusive set for a 2x3 rectangular fire zone. Also, the applicability the developed fire equation is discussed when the number of zone increases including the limitation of the explicit fire PSA modeling method

Model of high-tech businesses management under the trends of explicit and implicit knowledge markets: classification and business model

Directory of Open Access Journals (Sweden)

Guzel Isayevna Gumerova

2015-03-01

Full Text Available Objective to define the notion of ldquohightech businessrdquo to elaborate classification of hightech businesses to elaborate the business model for hightech business management. Methods general scientific methods of theoretical and empirical cognition. Results the research presents a business model of hightech businesses management basing on the trends of explicit and explicit knowledge market with the dominating implicit knowledge market classification of hightech businesses taking into consideration the three types of economic activity possibilities to manage hightech business basing on its market cost technological innovations costs and business indicators. Scientific novelty the interpretation of the notion of ldquohightech businessrdquo has been renewed the classification of hightech businesses has been elaborated for the first time allocating three groups of enterprises. Practical value theoretical significance ndash development of notional apparatus of hightech business management practical significancenbsp ndash grounding of the necessity to manage enterprises under development of explicit and explicit knowledge markets in Russia as a complex of capital and noncapital assets with dominating indicators of ldquomarket valuerdquo and ldquolife span of a companyrdquo. nbsp

DEFINING RECOVERY GOALS AND STRATEGIES FOR ENDANGERED SPECIES USING SPATIALLY-EXPLICIT POPULATION MODELS

Science.gov (United States)

We used a spatially explicit population model of wolves (Canis lupus) to propose a framework for defining rangewide recovery priorities and finer-scale strategies for regional reintroductions. The model predicts that Yellowstone and central Idaho, where wolves have recently been ...

Spatially-Explicit Bayesian Information Entropy Metrics for Calibrating Landscape Transformation Models

Directory of Open Access Journals (Sweden)

Kostas Alexandridis

2013-06-01

Full Text Available Assessing spatial model performance often presents challenges related to the choice and suitability of traditional statistical methods in capturing the true validity and dynamics of the predicted outcomes. The stochastic nature of many of our contemporary spatial models of land use change necessitate the testing and development of new and innovative methodologies in statistical spatial assessment. In many cases, spatial model performance depends critically on the spatially-explicit prior distributions, characteristics, availability and prevalence of the variables and factors under study. This study explores the statistical spatial characteristics of statistical model assessment of modeling land use change dynamics in a seven-county study area in South-Eastern Wisconsin during the historical period of 1963–1990. The artificial neural network-based Land Transformation Model (LTM predictions are used to compare simulated with historical land use transformations in urban/suburban landscapes. We introduce a range of Bayesian information entropy statistical spatial metrics for assessing the model performance across multiple simulation testing runs. Bayesian entropic estimates of model performance are compared against information-theoretic stochastic entropy estimates and theoretically-derived accuracy assessments. We argue for the critical role of informational uncertainty across different scales of spatial resolution in informing spatial landscape model assessment. Our analysis reveals how incorporation of spatial and landscape information asymmetry estimates can improve our stochastic assessments of spatial model predictions. Finally our study shows how spatially-explicit entropic classification accuracy estimates can work closely with dynamic modeling methodologies in improving our scientific understanding of landscape change as a complex adaptive system and process.

Probabilistic modelling in urban drainage – two approaches that explicitly account for temporal variation of model errors

DEFF Research Database (Denmark)

Löwe, Roland; Del Giudice, Dario; Mikkelsen, Peter Steen

of input uncertainties observed in the models. The explicit inclusion of such variations in the modelling process will lead to a better fulfilment of the assumptions made in formal statistical frameworks, thus reducing the need to resolve to informal methods. The two approaches presented here...

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

Science.gov (United States)

Lee, Junho; Chang, Hyuk-Jun

2018-01-01

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

Analysis of explicit model predictive control for path-following control

Science.gov (United States)

2018-01-01

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

A spatially explicit scenario-driven model of adaptive capacity to global change in Europe

NARCIS (Netherlands)

Acosta, L.; Klein, R.J.T.; Reidsma, P.; Metzger, M.J.; Rounsevell, M.D.A.; Leemans, R.

2013-01-01

Traditional impact models combine exposure in the form of scenarios and sensitivity in the form of parameters, providing potential impacts of global change as model outputs. However, adaptive capacity is rarely addressed in these models. This paper presents the first spatially explicit

Implicit-explicit (IMEX) Runge-Kutta methods for non-hydrostatic atmospheric models

Science.gov (United States)

Gardner, David J.; Guerra, Jorge E.; Hamon, François P.; Reynolds, Daniel R.; Ullrich, Paul A.; Woodward, Carol S.

2018-04-01

The efficient simulation of non-hydrostatic atmospheric dynamics requires time integration methods capable of overcoming the explicit stability constraints on time step size arising from acoustic waves. In this work, we investigate various implicit-explicit (IMEX) additive Runge-Kutta (ARK) methods for evolving acoustic waves implicitly to enable larger time step sizes in a global non-hydrostatic atmospheric model. The IMEX formulations considered include horizontally explicit - vertically implicit (HEVI) approaches as well as splittings that treat some horizontal dynamics implicitly. In each case, the impact of solving nonlinear systems in each implicit ARK stage in a linearly implicit fashion is also explored. The accuracy and efficiency of the IMEX splittings, ARK methods, and solver options are evaluated on a gravity wave and baroclinic wave test case. HEVI splittings that treat some vertical dynamics explicitly do not show a benefit in solution quality or run time over the most implicit HEVI formulation. While splittings that implicitly evolve some horizontal dynamics increase the maximum stable step size of a method, the gains are insufficient to overcome the additional cost of solving a globally coupled system. Solving implicit stage systems in a linearly implicit manner limits the solver cost but this is offset by a reduction in step size to achieve the desired accuracy for some methods. Overall, the third-order ARS343 and ARK324 methods performed the best, followed by the second-order ARS232 and ARK232 methods.

Implicit–explicit (IMEX Runge–Kutta methods for non-hydrostatic atmospheric models

Directory of Open Access Journals (Sweden)

D. J. Gardner

2018-04-01

Full Text Available The efficient simulation of non-hydrostatic atmospheric dynamics requires time integration methods capable of overcoming the explicit stability constraints on time step size arising from acoustic waves. In this work, we investigate various implicit–explicit (IMEX additive Runge–Kutta (ARK methods for evolving acoustic waves implicitly to enable larger time step sizes in a global non-hydrostatic atmospheric model. The IMEX formulations considered include horizontally explicit – vertically implicit (HEVI approaches as well as splittings that treat some horizontal dynamics implicitly. In each case, the impact of solving nonlinear systems in each implicit ARK stage in a linearly implicit fashion is also explored.The accuracy and efficiency of the IMEX splittings, ARK methods, and solver options are evaluated on a gravity wave and baroclinic wave test case. HEVI splittings that treat some vertical dynamics explicitly do not show a benefit in solution quality or run time over the most implicit HEVI formulation. While splittings that implicitly evolve some horizontal dynamics increase the maximum stable step size of a method, the gains are insufficient to overcome the additional cost of solving a globally coupled system. Solving implicit stage systems in a linearly implicit manner limits the solver cost but this is offset by a reduction in step size to achieve the desired accuracy for some methods. Overall, the third-order ARS343 and ARK324 methods performed the best, followed by the second-order ARS232 and ARK232 methods.

The Explicit-Cloud Parameterized-Pollutant hybrid approach for aerosol-cloud interactions in multiscale modeling framework models: tracer transport results

International Nuclear Information System (INIS)

Jr, William I Gustafson; Berg, Larry K; Easter, Richard C; Ghan, Steven J

2008-01-01

All estimates of aerosol indirect effects on the global energy balance have either completely neglected the influence of aerosol on convective clouds or treated the influence in a highly parameterized manner. Embedding cloud-resolving models (CRMs) within each grid cell of a global model provides a multiscale modeling framework for treating both the influence of aerosols on convective as well as stratiform clouds and the influence of clouds on the aerosol, but treating the interactions explicitly by simulating all aerosol processes in the CRM is computationally prohibitive. An alternate approach is to use horizontal statistics (e.g., cloud mass flux, cloud fraction, and precipitation) from the CRM simulation to drive a single-column parameterization of cloud effects on the aerosol and then use the aerosol profile to simulate aerosol effects on clouds within the CRM. Here, we present results from the first component of the Explicit-Cloud Parameterized-Pollutant parameterization to be developed, which handles vertical transport of tracers by clouds. A CRM with explicit tracer transport serves as a benchmark. We show that this parameterization, driven by the CRM's cloud mass fluxes, reproduces the CRM tracer transport significantly better than a single-column model that uses a conventional convective cloud parameterization

The Explicit-Cloud Parameterized-Pollutant hybrid approach for aerosol-cloud interactions in multiscale modeling framework models: tracer transport results

Energy Technology Data Exchange (ETDEWEB)

Jr, William I Gustafson; Berg, Larry K; Easter, Richard C; Ghan, Steven J [Atmospheric Science and Global Change Division, Pacific Northwest National Laboratory, PO Box 999, MSIN K9-30, Richland, WA (United States)], E-mail: William.Gustafson@pnl.gov

2008-04-15

All estimates of aerosol indirect effects on the global energy balance have either completely neglected the influence of aerosol on convective clouds or treated the influence in a highly parameterized manner. Embedding cloud-resolving models (CRMs) within each grid cell of a global model provides a multiscale modeling framework for treating both the influence of aerosols on convective as well as stratiform clouds and the influence of clouds on the aerosol, but treating the interactions explicitly by simulating all aerosol processes in the CRM is computationally prohibitive. An alternate approach is to use horizontal statistics (e.g., cloud mass flux, cloud fraction, and precipitation) from the CRM simulation to drive a single-column parameterization of cloud effects on the aerosol and then use the aerosol profile to simulate aerosol effects on clouds within the CRM. Here, we present results from the first component of the Explicit-Cloud Parameterized-Pollutant parameterization to be developed, which handles vertical transport of tracers by clouds. A CRM with explicit tracer transport serves as a benchmark. We show that this parameterization, driven by the CRM's cloud mass fluxes, reproduces the CRM tracer transport significantly better than a single-column model that uses a conventional convective cloud parameterization.

Dynamic optimization and robust explicit model predictive control of hydrogen storage tank

KAUST Repository

Panos, C.

2010-09-01

We present a general framework for the optimal design and control of a metal-hydride bed under hydrogen desorption operation. The framework features: (i) a detailed two-dimension dynamic process model, (ii) a design and operational dynamic optimization step, and (iii) an explicit/multi-parametric model predictive controller design step. For the controller design, a reduced order approximate model is obtained, based on which nominal and robust multi-parametric controllers are designed. © 2010 Elsevier Ltd.

Dynamic optimization and robust explicit model predictive control of hydrogen storage tank

KAUST Repository

Panos, C.; Kouramas, K.I.; Georgiadis, M.C.; Pistikopoulos, E.N.

2010-01-01

We present a general framework for the optimal design and control of a metal-hydride bed under hydrogen desorption operation. The framework features: (i) a detailed two-dimension dynamic process model, (ii) a design and operational dynamic optimization step, and (iii) an explicit/multi-parametric model predictive controller design step. For the controller design, a reduced order approximate model is obtained, based on which nominal and robust multi-parametric controllers are designed. © 2010 Elsevier Ltd.

Speech Enhancement Using Gaussian Mixture Models, Explicit Bayesian Estimation and Wiener Filtering

Directory of Open Access Journals (Sweden)

M. H. Savoji

2014-09-01

Full Text Available Gaussian Mixture Models (GMMs of power spectral densities of speech and noise are used with explicit Bayesian estimations in Wiener filtering of noisy speech. No assumption is made on the nature or stationarity of the noise. No voice activity detection (VAD or any other means is employed to estimate the input SNR. The GMM mean vectors are used to form sets of over-determined system of equations whose solutions lead to the first estimates of speech and noise power spectra. The noise source is also identified and the input SNR estimated in this first step. These first estimates are then refined using approximate but explicit MMSE and MAP estimation formulations. The refined estimates are then used in a Wiener filter to reduce noise and enhance the noisy speech. The proposed schemes show good results. Nevertheless, it is shown that the MAP explicit solution, introduced here for the first time, reduces the computation time to less than one third with a slight higher improvement in SNR and PESQ score and also less distortion in comparison to the MMSE solution.

Latin hypercube sampling and geostatistical modeling of spatial uncertainty in a spatially explicit forest landscape model simulation

Science.gov (United States)

Chonggang Xu; Hong S. He; Yuanman Hu; Yu Chang; Xiuzhen Li; Rencang Bu

2005-01-01

Geostatistical stochastic simulation is always combined with Monte Carlo method to quantify the uncertainty in spatial model simulations. However, due to the relatively long running time of spatially explicit forest models as a result of their complexity, it is always infeasible to generate hundreds or thousands of Monte Carlo simulations. Thus, it is of great...

An Explicit Approach Toward Modeling Thermo-Coupled Deformation Behaviors of SMPs

Directory of Open Access Journals (Sweden)

Hao Li

2017-03-01

Full Text Available A new elastoplastic J 2 -flow models with thermal effects is proposed toward simulating thermo-coupled finite deformation behaviors of shape memory polymers. In this new model, an elastic potential evolving with development of plastic flow is incorporated to characterize the stress-softening effect at unloading and, moreover, thermo-induced plastic flow is introduced to represent the strain recovery effect at heating. It is shown that any given test data for both effects may be accurately simulated by means of direct and explicit procedures. Numerical examples for model predictions compare well with test data in literature.

Methods used to parameterize the spatially-explicit components of a state-and-transition simulation model

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Rachel R. Sleeter

2015-06-01

Full Text Available Spatially-explicit state-and-transition simulation models of land use and land cover (LULC increase our ability to assess regional landscape characteristics and associated carbon dynamics across multiple scenarios. By characterizing appropriate spatial attributes such as forest age and land-use distribution, a state-and-transition model can more effectively simulate the pattern and spread of LULC changes. This manuscript describes the methods and input parameters of the Land Use and Carbon Scenario Simulator (LUCAS, a customized state-and-transition simulation model utilized to assess the relative impacts of LULC on carbon stocks for the conterminous U.S. The methods and input parameters are spatially explicit and describe initial conditions (strata, state classes and forest age, spatial multipliers, and carbon stock density. Initial conditions were derived from harmonization of multi-temporal data characterizing changes in land use as well as land cover. Harmonization combines numerous national-level datasets through a cell-based data fusion process to generate maps of primary LULC categories. Forest age was parameterized using data from the North American Carbon Program and spatially-explicit maps showing the locations of past disturbances (i.e. wildfire and harvest. Spatial multipliers were developed to spatially constrain the location of future LULC transitions. Based on distance-decay theory, maps were generated to guide the placement of changes related to forest harvest, agricultural intensification/extensification, and urbanization. We analyze the spatially-explicit input parameters with a sensitivity analysis, by showing how LUCAS responds to variations in the model input. This manuscript uses Mediterranean California as a regional subset to highlight local to regional aspects of land change, which demonstrates the utility of LUCAS at many scales and applications.

Methods used to parameterize the spatially-explicit components of a state-and-transition simulation model

Science.gov (United States)

Sleeter, Rachel; Acevedo, William; Soulard, Christopher E.; Sleeter, Benjamin M.

2015-01-01

Spatially-explicit state-and-transition simulation models of land use and land cover (LULC) increase our ability to assess regional landscape characteristics and associated carbon dynamics across multiple scenarios. By characterizing appropriate spatial attributes such as forest age and land-use distribution, a state-and-transition model can more effectively simulate the pattern and spread of LULC changes. This manuscript describes the methods and input parameters of the Land Use and Carbon Scenario Simulator (LUCAS), a customized state-and-transition simulation model utilized to assess the relative impacts of LULC on carbon stocks for the conterminous U.S. The methods and input parameters are spatially explicit and describe initial conditions (strata, state classes and forest age), spatial multipliers, and carbon stock density. Initial conditions were derived from harmonization of multi-temporal data characterizing changes in land use as well as land cover. Harmonization combines numerous national-level datasets through a cell-based data fusion process to generate maps of primary LULC categories. Forest age was parameterized using data from the North American Carbon Program and spatially-explicit maps showing the locations of past disturbances (i.e. wildfire and harvest). Spatial multipliers were developed to spatially constrain the location of future LULC transitions. Based on distance-decay theory, maps were generated to guide the placement of changes related to forest harvest, agricultural intensification/extensification, and urbanization. We analyze the spatially-explicit input parameters with a sensitivity analysis, by showing how LUCAS responds to variations in the model input. This manuscript uses Mediterranean California as a regional subset to highlight local to regional aspects of land change, which demonstrates the utility of LUCAS at many scales and applications.

Building an explicit de Sitter

Energy Technology Data Exchange (ETDEWEB)

Louis, Jan [Hamburg Univ. (Germany). 2. Inst. fuer Theoretische Physik; Hamburg Univ. (Germany). Zentrum fuer Mathematische Physik; Rummel, Markus; Valandro, Roberto [Hamburg Univ. (Germany). 2. Inst. fuer Theoretische Physik; Westphal, Alexander [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany). Gruppe Theorie

2012-11-15

We construct an explicit example of a de Sitter vacuum in type IIB string theory that realizes the proposal of Kaehler uplifting. As the large volume limit in this method depends on the rank of the largest condensing gauge group we carry out a scan of gauge group ranks over the Kreuzer-Skarke set of toric Calabi-Yau threefolds. We find large numbers of models with the largest gauge group factor easily exceeding a rank of one hundred. We construct a global model with Kaehler uplifting on a two-parameter model on CP{sup 4}{sub 11169}, by an explicit analysis from both the type IIB and F-theory point of view. The explicitness of the construction lies in the realization of a D7 brane configuration, gauge flux and RR and NS flux choices, such that all known consistency conditions are met and the geometric moduli are stabilized in a metastable de Sitter vacuum with spontaneous GUT scale supersymmetry breaking driven by an F-term of the Kaehler moduli.

Building an explicit de Sitter

International Nuclear Information System (INIS)

Louis, Jan; Hamburg Univ.; Rummel, Markus; Valandro, Roberto; Westphal, Alexander

2012-11-01

We construct an explicit example of a de Sitter vacuum in type IIB string theory that realizes the proposal of Kaehler uplifting. As the large volume limit in this method depends on the rank of the largest condensing gauge group we carry out a scan of gauge group ranks over the Kreuzer-Skarke set of toric Calabi-Yau threefolds. We find large numbers of models with the largest gauge group factor easily exceeding a rank of one hundred. We construct a global model with Kaehler uplifting on a two-parameter model on CP 4 11169 , by an explicit analysis from both the type IIB and F-theory point of view. The explicitness of the construction lies in the realization of a D7 brane configuration, gauge flux and RR and NS flux choices, such that all known consistency conditions are met and the geometric moduli are stabilized in a metastable de Sitter vacuum with spontaneous GUT scale supersymmetry breaking driven by an F-term of the Kaehler moduli.

Chemical equilibration of antihyperons

International Nuclear Information System (INIS)

Greiner, C.

2002-01-01

Rapid chemical equilibration of antihyperons by means of the interplay between strong annihilation on baryons and the corresponding backreactions of multi-mesonic (fusion-type) processes in the later, hadronic stage of an ultrarelativistic heavy ion collision will be discussed. Explicit rate calculations for a dynamical setup are presented. At maximum SPS energies yields of each antihyperon specie are obtained which are consistent with chemical saturated populations of T∼150-160 MeV. The proposed picture supports dynamically the popular chemical freeze-out parameters extracted within thermal models. (orig.)

Analyzing Variability in Landscape Nutrient Loading Using Spatially-Explicit Maps in the Great Lakes Basin

Science.gov (United States)

Hamlin, Q. F.; Kendall, A. D.; Martin, S. L.; Whitenack, H. D.; Roush, J. A.; Hannah, B. A.; Hyndman, D. W.

2017-12-01

Excessive loading of nitrogen and phosphorous to the landscape has caused biologically and economically damaging eutrophication and harmful algal blooms in the Great Lakes Basin (GLB) and across the world. We mapped source-specific loads of nitrogen and phosphorous to the landscape using broadly available data across the GLB. SENSMap (Spatially Explicit Nutrient Source Map) is a 30m resolution snapshot of nutrient loads ca. 2010. We use these maps to study variable nutrient loading and provide this information to watershed managers through NOAA's GLB Tipping Points Planner. SENSMap individually maps nutrient point sources and six non-point sources: 1) atmospheric deposition, 2) septic tanks, 3) non-agricultural chemical fertilizer, 4) agricultural chemical fertilizer, 5) manure, and 6) nitrogen fixation from legumes. To model source-specific loads at high resolution, SENSMap synthesizes a wide range of remotely sensed, surveyed, and tabular data. Using these spatially explicit nutrient loading maps, we can better calibrate local land use-based water quality models and provide insight to watershed managers on how to focus nutrient reduction strategies. Here we examine differences in dominant nutrient sources across the GLB, and how those sources vary by land use. SENSMap's high resolution, source-specific approach offers a different lens to understand nutrient loading than traditional semi-distributed or land use based models.

Explicit estimating equations for semiparametric generalized linear latent variable models

KAUST Repository

Ma, Yanyuan; Genton, Marc G.

2010-01-01

which is similar to that of a sufficient complete statistic, which enables us to simplify the estimating procedure and explicitly to formulate the semiparametric estimating equations. We further show that the explicit estimators have the usual root n

Analysis of a Stochastic Chemical System Close to a SNIPER Bifurcation of Its Mean-Field Model

KAUST Repository

Erban, Radek

2009-01-01

A framework for the analysis of stochastic models of chemical systems for which the deterministic mean-field description is undergoing a saddle-node infinite period (SNIPER) bifurcation is presented. Such a bifurcation occurs, for example, in the modeling of cell-cycle regulation. It is shown that the stochastic system possesses oscillatory solutions even for parameter values for which the mean-field model does not oscillate. The dependence of the mean period of these oscillations on the parameters of the model (kinetic rate constants) and the size of the system (number of molecules present) are studied. Our approach is based on the chemical Fokker-Planck equation. To gain some insight into the advantages and disadvantages of the method, a simple one-dimensional chemical switch is first analyzed, and then the chemical SNIPER problem is studied in detail. First, results obtained by solving the Fokker-Planck equation numerically are presented. Then an asymptotic analysis of the Fokker-Planck equation is used to derive explicit formulae for the period of oscillation as a function of the rate constants and as a function of the system size. © 2009 Society for Industrial and Applied Mathematics.

Modeling Exposure to Persistent Chemicals in Hazard and Risk Assessment

Energy Technology Data Exchange (ETDEWEB)

Cowan-Ellsberry, Christina E.; McLachlan, Michael S.; Arnot, Jon A.; MacLeod, Matthew; McKone, Thomas E.; Wania, Frank

2008-11-01

Fate and exposure modeling has not thus far been explicitly used in the risk profile documents prepared to evaluate significant adverse effect of candidate chemicals for either the Stockholm Convention or the Convention on Long-Range Transboundary Air Pollution. However, we believe models have considerable potential to improve the risk profiles. Fate and exposure models are already used routinely in other similar regulatory applications to inform decisions, and they have been instrumental in building our current understanding of the fate of POP and PBT chemicals in the environment. The goal of this paper is to motivate the use of fate and exposure models in preparing risk profiles in the POP assessment procedure by providing strategies for incorporating and using models. The ways that fate and exposure models can be used to improve and inform the development of risk profiles include: (1) Benchmarking the ratio of exposure and emissions of candidate chemicals to the same ratio for known POPs, thereby opening the possibility of combining this ratio with the relative emissions and relative toxicity to arrive at a measure of relative risk. (2) Directly estimating the exposure of the environment, biota and humans to provide information to complement measurements, or where measurements are not available or are limited. (3) To identify the key processes and chemical and/or environmental parameters that determine the exposure; thereby allowing the effective prioritization of research or measurements to improve the risk profile. (4) Predicting future time trends including how quickly exposure levels in remote areas would respond to reductions in emissions. Currently there is no standardized consensus model for use in the risk profile context. Therefore, to choose the appropriate model the risk profile developer must evaluate how appropriate an existing model is for a specific setting and whether the assumptions and input data are relevant in the context of the application

An Explicit Formula for Symmetric Polynomials Related to the Eigenfunctions of Calogero-Sutherland Models

Directory of Open Access Journals (Sweden)

Martin Hallnäs

2007-03-01

Full Text Available We review a recent construction of an explicit analytic series representation for symmetric polynomials which up to a groundstate factor are eigenfunctions of Calogero-Sutherland type models. We also indicate a generalisation of this result to polynomials which give the eigenfunctions of so-called 'deformed' Calogero-Sutherland type models.

CDPOP: A spatially explicit cost distance population genetics program

Science.gov (United States)

Erin L. Landguth; S. A. Cushman

2010-01-01

Spatially explicit simulation of gene flow in complex landscapes is essential to explain observed population responses and provide a foundation for landscape genetics. To address this need, we wrote a spatially explicit, individual-based population genetics model (CDPOP). The model implements individual-based population modelling with Mendelian inheritance and k-allele...

Multiscale modeling of a rectifying bipolar nanopore: explicit-water versus implicit-water simulations.

Science.gov (United States)

Ható, Zoltán; Valiskó, Mónika; Kristóf, Tamás; Gillespie, Dirk; Boda, Dezsö

2017-07-21

In a multiscale modeling approach, we present computer simulation results for a rectifying bipolar nanopore at two modeling levels. In an all-atom model, we use explicit water to simulate ion transport directly with the molecular dynamics technique. In a reduced model, we use implicit water and apply the Local Equilibrium Monte Carlo method together with the Nernst-Planck transport equation. This hybrid method makes the fast calculation of ion transport possible at the price of lost details. We show that the implicit-water model is an appropriate representation of the explicit-water model when we look at the system at the device (i.e., input vs. output) level. The two models produce qualitatively similar behavior of the electrical current for different voltages and model parameters. Looking at the details of concentration and potential profiles, we find profound differences between the two models. These differences, however, do not influence the basic behavior of the model as a device because they do not influence the z-dependence of the concentration profiles which are the main determinants of current. These results then address an old paradox: how do reduced models, whose assumptions should break down in a nanoscale device, predict experimental data? Our simulations show that reduced models can still capture the overall device physics correctly, even though they get some important aspects of the molecular-scale physics quite wrong; reduced models work because they include the physics that is necessary from the point of view of device function. Therefore, reduced models can suffice for general device understanding and device design, but more detailed models might be needed for molecular level understanding.

Pedagogical Model for Explicit Teaching of Reading Comprehension to English Language Learners

Directory of Open Access Journals (Sweden)

Al Tiyb Al Khaiyali

2017-09-01

Full Text Available Reading comprehension instruction is considered one of the major challenges that most English language teachers and students encounter. Therefore, providing a systematic, explicit, and flexible model to teaching reading comprehension strategies could help resolve some of these challenges and increase the possibility of teaching reading comprehension, particularly in language learners’ classrooms. Consequently, the purpose of this paper is to provide a model to teach reading comprehension strategies in language learning classrooms. The proposed instructional model is divided into three systematic phases through which strategies are taught before reading, during reading, and after reading. Each phase is explained and elaborated using recommended models for teachers. Finally, suggested considerations to consolidate this model are provided.

Modeling exposure to persistent chemicals in hazard and risk assessment.

Science.gov (United States)

Cowan-Ellsberry, Christina E; McLachlan, Michael S; Arnot, Jon A; Macleod, Matthew; McKone, Thomas E; Wania, Frank

2009-10-01

Fate and exposure modeling has not, thus far, been explicitly used in the risk profile documents prepared for evaluating the significant adverse effect of candidate chemicals for either the Stockholm Convention or the Convention on Long-Range Transboundary Air Pollution. However, we believe models have considerable potential to improve the risk profiles. Fate and exposure models are already used routinely in other similar regulatory applications to inform decisions, and they have been instrumental in building our current understanding of the fate of persistent organic pollutants (POP) and persistent, bioaccumulative, and toxic (PBT) chemicals in the environment. The goal of this publication is to motivate the use of fate and exposure models in preparing risk profiles in the POP assessment procedure by providing strategies for incorporating and using models. The ways that fate and exposure models can be used to improve and inform the development of risk profiles include 1) benchmarking the ratio of exposure and emissions of candidate chemicals to the same ratio for known POPs, thereby opening the possibility of combining this ratio with the relative emissions and relative toxicity to arrive at a measure of relative risk; 2) directly estimating the exposure of the environment, biota, and humans to provide information to complement measurements or where measurements are not available or are limited; 3) to identify the key processes and chemical or environmental parameters that determine the exposure, thereby allowing the effective prioritization of research or measurements to improve the risk profile; and 4) forecasting future time trends, including how quickly exposure levels in remote areas would respond to reductions in emissions. Currently there is no standardized consensus model for use in the risk profile context. Therefore, to choose the appropriate model the risk profile developer must evaluate how appropriate an existing model is for a specific setting and

A Bidirectional Subsurface Remote Sensing Reflectance Model Explicitly Accounting for Particle Backscattering Shapes

Science.gov (United States)

He, Shuangyan; Zhang, Xiaodong; Xiong, Yuanheng; Gray, Deric

2017-11-01

The subsurface remote sensing reflectance (rrs, sr-1), particularly its bidirectional reflectance distribution function (BRDF), depends fundamentally on the angular shape of the volume scattering functions (VSFs, m-1 sr-1). Recent technological advancement has greatly expanded the collection, and the knowledge of natural variability, of the VSFs of oceanic particles. This allows us to test the Zaneveld's theoretical rrs model that explicitly accounts for particle VSF shapes. We parameterized the rrs model based on HydroLight simulations using 114 VSFs measured in three coastal waters around the United States and in oceanic waters of North Atlantic Ocean. With the absorption coefficient (a), backscattering coefficient (bb), and VSF shape as inputs, the parameterized model is able to predict rrs with a root mean square relative error of ˜4% for solar zenith angles from 0 to 75°, viewing zenith angles from 0 to 60°, and viewing azimuth angles from 0 to 180°. A test with the field data indicates the performance of our model, when using only a and bb as inputs and selecting the VSF shape using bb, is comparable to or slightly better than the currently used models by Morel et al. and Lee et al. Explicitly expressing VSF shapes in rrs modeling has great potential to further constrain the uncertainty in the ocean color studies as our knowledge on the VSFs of natural particles continues to improve. Our study represents a first effort in this direction.

Simulating adsorption of U(VI) under transient groundwater flow and hydrochemistry: Physical versus chemical nonequilibrium model

Science.gov (United States)

Greskowiak, J.; Hay, M.B.; Prommer, H.; Liu, C.; Post, V.E.A.; Ma, R.; Davis, J.A.; Zheng, C.; Zachara, J.M.

2011-01-01

Coupled intragrain diffusional mass transfer and nonlinear surface complexation processes play an important role in the transport behavior of U(VI) in contaminated aquifers. Two alternative model approaches for simulating these coupled processes were analyzed and compared: (1) the physical nonequilibrium approach that explicitly accounts for aqueous speciation and instantaneous surface complexation reactions in the intragrain regions and approximates the diffusive mass exchange between the immobile intragrain pore water and the advective pore water as multirate first-order mass transfer and (2) the chemical nonequilibrium approach that approximates the diffusion-limited intragrain surface complexation reactions by a set of multiple first-order surface complexation reaction kinetics, thereby eliminating the explicit treatment of aqueous speciation in the intragrain pore water. A model comparison has been carried out for column and field scale scenarios, representing the highly transient hydrological and geochemical conditions in the U(VI)-contaminated aquifer at the Hanford 300A site, Washington, USA. It was found that the response of U(VI) mass transfer behavior to hydrogeochemically induced changes in U(VI) adsorption strength was more pronounced in the physical than in the chemical nonequilibrium model. The magnitude of the differences in model behavior depended particularly on the degree of disequilibrium between the advective and immobile phase U(VI) concentrations. While a clear difference in U(VI) transport behavior between the two models was noticeable for the column-scale scenarios, only minor differences were found for the Hanford 300A field scale scenarios, where the model-generated disequilibrium conditions were less pronounced as a result of frequent groundwater flow reversals. Copyright 2011 by the American Geophysical Union.

Spatially explicit modeling in ecology: A review

Science.gov (United States)

DeAngelis, Donald L.; Yurek, Simeon

2017-01-01

The use of spatially explicit models (SEMs) in ecology has grown enormously in the past two decades. One major advancement has been that fine-scale details of landscapes, and of spatially dependent biological processes, such as dispersal and invasion, can now be simulated with great precision, due to improvements in computer technology. Many areas of modeling have shifted toward a focus on capturing these fine-scale details, to improve mechanistic understanding of ecosystems. However, spatially implicit models (SIMs) have played a dominant role in ecology, and arguments have been made that SIMs, which account for the effects of space without specifying spatial positions, have an advantage of being simpler and more broadly applicable, perhaps contributing more to understanding. We address this debate by comparing SEMs and SIMs in examples from the past few decades of modeling research. We argue that, although SIMs have been the dominant approach in the incorporation of space in theoretical ecology, SEMs have unique advantages for addressing pragmatic questions concerning species populations or communities in specific places, because local conditions, such as spatial heterogeneities, organism behaviors, and other contingencies, produce dynamics and patterns that usually cannot be incorporated into simpler SIMs. SEMs are also able to describe mechanisms at the local scale that can create amplifying positive feedbacks at that scale, creating emergent patterns at larger scales, and therefore are important to basic ecological theory. We review the use of SEMs at the level of populations, interacting populations, food webs, and ecosystems and argue that SEMs are not only essential in pragmatic issues, but must play a role in the understanding of causal relationships on landscapes.

LLNL Chemical Kinetics Modeling Group

Energy Technology Data Exchange (ETDEWEB)

Pitz, W J; Westbrook, C K; Mehl, M; Herbinet, O; Curran, H J; Silke, E J

2008-09-24

The LLNL chemical kinetics modeling group has been responsible for much progress in the development of chemical kinetic models for practical fuels. The group began its work in the early 1970s, developing chemical kinetic models for methane, ethane, ethanol and halogenated inhibitors. Most recently, it has been developing chemical kinetic models for large n-alkanes, cycloalkanes, hexenes, and large methyl esters. These component models are needed to represent gasoline, diesel, jet, and oil-sand-derived fuels.

An explicit solution of the mathematical model for osmotic desalination process

Energy Technology Data Exchange (ETDEWEB)

Kim, Do Yeon; Gu, Boram; Yang, Dae Ryook [Korea University, Seoul (Korea, Republic of)

2013-09-15

Membrane processes such as reverse osmosis and forward osmosis for seawater desalination have gained attention in recent years. Mathematical models have been used to interpret the mechanism of membrane processes. The membrane process model, consisting of flux and concentration polarization (CP) models, is coupled with balance equations and solved simultaneously. This set of model equations is, however, implicit and nonlinear; consequently, the model must be solved iteratively and numerically, which is time- and cost-intensive. We suggest a method to transform implicit equations to their explicit form, in order to avoid an iterative procedure. In addition, the performance of five solving methods, including the method that we suggest, is tested and compared for accuracy, computation time, and robustness based on input conditions. Our proposed method shows the best performance based on the robustness of various simulation conditions, accuracy, and a cost-effective computation time.

[Application of spatially explicit landscape model in soil loss study in Huzhong area].

Science.gov (United States)

Xu, Chonggang; Hu, Yuanman; Chang, Yu; Li, Xiuzhen; Bu, Renchang; He, Hongshi; Leng, Wenfang

2004-10-01

Universal Soil Loss Equation (USLE) has been widely used to estimate the average annual soil loss. In most of the previous work on soil loss evaluation on forestland, cover management factor was calculated from the static forest landscape. The advent of spatially explicit forest landscape model in the last decade, which explicitly simulates the forest succession dynamics under natural and anthropogenic disturbances (fire, wind, harvest and so on) on heterogeneous landscape, makes it possible to take into consideration the change of forest cover, and to dynamically simulate the soil loss in different year (e.g. 10 years and 20 years after current year). In this study, we linked a spatially explicit landscape model (LANDIS) with USLE to simulate the soil loss dynamics under two scenarios: fire and no harvest, fire and harvest. We also simulated the soil loss with no fire and no harvest as a control. The results showed that soil loss varied periodically with simulation year, and the amplitude of change was the lowest under the control scenario and the highest under the fire and no harvest scenario. The effect of harvest on soil loss could not be easily identified on the map; however, the cumulative effect of harvest on soil loss was larger than that of fire. Decreasing the harvest area and the percent of bare soil increased by harvest could significantly reduce soil loss, but had no significant effects on the dynamic of soil loss. Although harvest increased the annual soil loss, it tended to decrease the variability of soil loss between different simulation years.

SPATIALLY EXPLICIT MICRO-LEVEL MODELLING OF LAND USE CHANGE AT THE RURAL-URBAN INTERFACE. (R828012)

Science.gov (United States)

This paper describes micro-economic models of land use change applicable to the rural–urban interface in the US. Use of a spatially explicit micro-level modelling approach permits the analysis of regional patterns of land use as the aggregate outcomes of many, disparate...

Explicit calculation of indirect global warming potentials for halons using atmospheric models

Directory of Open Access Journals (Sweden)

D. J. Wuebbles

2009-11-01

Full Text Available The concept of Global Warming Potentials (GWPs has been extensively used in policy consideration as a relative index for comparing the climate impact of an emitted greenhouse gas (GHG, relative to carbon dioxide with equal mass emissions. Ozone depletion due to emission of chlorinated or brominated halocarbons leads to cooling of the climate system in the opposite direction to the direct warming contribution by halocarbons as GHGs. This cooling is a key indirect effect of the halocarbons on climatic radiative forcing, which is accounted for by indirect GWPs. With respect to climate, it is critical to understand net influences considering direct warming and indirect cooling effects especially for Halons due to the greater ozone-depleting efficiency of bromine over chlorine. Until now, the indirect GWPs have been calculated using a parameterized approach based on the concept of Equivalent Effective Stratospheric Chlorine (EESC and the observed ozone depletion over the last few decades. As a step towards obtaining indirect GWPs through a more robust approach, we use atmospheric models to explicitly calculate the indirect GWPs of Halon-1211 and Halon-1301 for a 100-year time horizon. State-of-the-art global chemistry-transport models (CTMs were used as the computational tools to derive more realistic ozone depletion changes caused by an added pulse emission of the two major Halons at the surface. The radiative forcings on climate from the ozone changes have been calculated for indirect GWPs using an atmospheric radiative transfer model (RTM. The simulated temporal variations of global average total column Halons after a pulse perturbation follow an exponential decay with an e-folding time which is consistent with the expected chemical lifetimes of the Halons. Our calculated indirect GWPs for the two Halons are much smaller than those from past studies but are within a single standard deviation of WMO (2007 values and the direct GWP values derived

Age-related variations of visuo-motor adaptation beyond explicit knowledge

Directory of Open Access Journals (Sweden)

Herbert eHeuer

2014-07-01

Full Text Available Visuo-motor adaptation suffers at older working age. The age-related decline of behavioural adjustments is accompanied by reduced explicit knowledge of the visuo-motor transformation. It disappears when explicit knowledge is kept constant across the age range, except for particularly high levels of explicit knowledge. According to these findings, at older adult age both the acquisition of explicit knowledge and its application for strategic corrections become poorer. Recently it has been posited that visuo-motor adaptation can involve model-free reinforcement mechanisms of learning in addition to model-based mechanisms. We tested whether age-related declines of reinforcement learning can also contribute to the age-related changes of visuo-motor adaptation. Therefore we enhanced the contribution of reinforcement learning to visuo-motor adaptation by way of introducing salient markers of success and failure during practice. With such modified practice conditions, there were residual age-related variations of behavioural adjustments at all levels of explicit knowledge, even when explicit knowledge was absent. The residual age-related variations were observed for practiced target directions only, but not for new target directions. These findings are consistent with an age-related decline of model-free reinforcement learning as a third factor in the age-related decline of visuo-motor adaptation. Under practice conditions, which spur model-free reward-based learning, this factor adds to the decrements of the acquisition of explicit knowledge and its use for strategic corrections.

Novel application of explicit dynamics occupancy models to ongoing aquatic invasions

Science.gov (United States)

Sepulveda, Adam J.

2018-01-01

Identification of suitable habitats, where invasive species can establish, is an important step towards controlling their spread. Accurate identification is difficult for new or slow invaders because unoccupied habitats may be suitable, given enough time for dispersal, while occupied habitats may prove to be unsuitable for establishment.To identify the suitable habitat of a recent invader, I used an explicit dynamics occupancy modelling framework to evaluate habitat covariates related to successful and failed establishments of American bullfrogs (Lithobates catesbeianus) within the Yellowstone River floodplain of Montana, USA from 2012-2016.During this five-year period, bullfrogs failed to establish at most sites they colonized. Bullfrog establishment was most likely to occur and least likely to fail at sites closest to human-modified ponds and lakes and those with emergent vegetation. These habitat covariates were generally associated with the presence of permanent water.Suitable habitat for bullfrog establishment is abundant in the Yellowstone River floodplain, though many sites with suitable habitat remain uncolonized. Thus, the maximum distribution of bullfrogs is much greater than their current distribution.Synthesis and applications. Focused control efforts on habitats with or proximate to permanent waters are most likely to reduce the potential for invasive bullfrog establishment and spread in the Yellowstone River. The novel application of explicit dynamics occupancy models is a useful and widely applicable tool for guiding management efforts towards those habitats where new or slow invaders are most likely to establish and persist.

Modelling the collective response of heterogeneous cell populations to stationary gradients and chemical signal relay

Science.gov (United States)

Pineda, M.; Eftimie, R.

2017-12-01

The directed motion of cell aggregates toward a chemical source occurs in many relevant biological processes. Understanding the mechanisms that control this complex behavior is of great relevance for our understanding of developmental biological processes and many diseases. In this paper, we consider a self-propelled particle model for the movement of heterogeneous subpopulations of chemically interacting cells towards an imposed stable chemical gradient. Our simulations show explicitly how self-organisation of cell populations (which could lead to engulfment or complete cell segregation) can arise from the heterogeneity of chemotactic responses alone. This new result complements current theoretical and experimental studies that emphasise the role of differential cell-cell adhesion on self-organisation and spatial structure of cellular aggregates. We also investigate how the speed of individual cell aggregations increases with the chemotactic sensitivity of the cells, and decreases with the number of cells inside the aggregates

Hard and soft mathematical models for simulation in some analytical chemical system. Modelos matematicos duros y blandos para la simulacion de sistemas quimicos analiticos

Energy Technology Data Exchange (ETDEWEB)

Lacalle, P.

1989-07-01

In order to determine ion-metallic species with xantene derivates as reagents, different mathematical models in some ion-pair spectrophotometric system have been applied haro mathematical models-based in physical-chemical laws-versus soft mathematical models-empirical and ranoom-have been compared explicits mathematical functions for simulation and optimization of the studied system have been obtained. That optimization has been done using some derivaties methods. Stochastics models in time-dependent systems have been applied. (Author)

Verifying Real-Time Systems using Explicit-time Description Methods

Directory of Open Access Journals (Sweden)

Hao Wang

2009-12-01

Full Text Available Timed model checking has been extensively researched in recent years. Many new formalisms with time extensions and tools based on them have been presented. On the other hand, Explicit-Time Description Methods aim to verify real-time systems with general untimed model checkers. Lamport presented an explicit-time description method using a clock-ticking process (Tick to simulate the passage of time together with a group of global variables for time requirements. This paper proposes a new explicit-time description method with no reliance on global variables. Instead, it uses rendezvous synchronization steps between the Tick process and each system process to simulate time. This new method achieves better modularity and facilitates usage of more complex timing constraints. The two explicit-time description methods are implemented in DIVINE, a well-known distributed-memory model checker. Preliminary experiment results show that our new method, with better modularity, is comparable to Lamport's method with respect to time and memory efficiency.

An explicit formula for the interface tension of the 2D Potts model

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Borgs, Christian; Janke, Wolfhard

1992-11-01

We consider the exact correlation length calculations for the two-dimensional Potts model at the transition point β_t by Klümper, Schadschneider and Zittartz, and by Buffenoir and Wallon. We argue that the correlation length calculated by the latter authors is the correlation length in the disordered phase and then combine their result with duality and the assumption of complete wetting to give an explicit formula for the order-disorder interface tension σ_od of this model. The result is used to clarify a controversy stemming from different numerical simulations of σ_od.

Implicit and explicit ethnocentrism: revisiting the ideologies of prejudice.

Science.gov (United States)

Cunningham, William A; Nezlek, John B; Banaji, Mahzarin R

2004-10-01

Two studies investigated relationships among individual differences in implicit and explicit prejudice, right-wing ideology, and rigidity in thinking. The first study examined these relationships focusing on White Americans' prejudice toward Black Americans. The second study provided the first test of implicit ethnocentrism and its relationship to explicit ethnocentrism by studying the relationship between attitudes toward five social groups. Factor analyses found support for both implicit and explicit ethnocentrism. In both studies, mean explicit attitudes toward out groups were positive, whereas implicit attitudes were negative, suggesting that implicit and explicit prejudices are distinct; however, in both studies, implicit and explicit attitudes were related (r = .37, .47). Latent variable modeling indicates a simple structure within this ethnocentric system, with variables organized in order of specificity. These results lead to the conclusion that (a) implicit ethnocentrism exists and (b) it is related to and distinct from explicit ethnocentrism.

Age effects on explicit and implicit memory

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Emma eWard

2013-09-01

Full Text Available It is well documented that explicit memory (e.g., recognition declines with age. In contrast, many argue that implicit memory (e.g., priming is preserved in healthy aging. For example, priming on tasks such as perceptual identification is often not statistically different in groups of young and older adults. Such observations are commonly taken as evidence for distinct explicit and implicit learning/memory systems. In this article we discuss several lines of evidence that challenge this view. We describe how patterns of differential age-related decline may arise from differences in the ways in which the two forms of memory are commonly measured, and review recent research suggesting that under improved measurement methods, implicit memory is not age-invariant. Formal computational models are of considerable utility in revealing the nature of underlying systems. We report the results of applying single and multiple-systems models to data on age effects in implicit and explicit memory. Model comparison clearly favours the single-system view. Implications for the memory systems debate are discussed.

Age effects on explicit and implicit memory.

Science.gov (United States)

Ward, Emma V; Berry, Christopher J; Shanks, David R

2013-01-01

It is well-documented that explicit memory (e.g., recognition) declines with age. In contrast, many argue that implicit memory (e.g., priming) is preserved in healthy aging. For example, priming on tasks such as perceptual identification is often not statistically different in groups of young and older adults. Such observations are commonly taken as evidence for distinct explicit and implicit learning/memory systems. In this article we discuss several lines of evidence that challenge this view. We describe how patterns of differential age-related decline may arise from differences in the ways in which the two forms of memory are commonly measured, and review recent research suggesting that under improved measurement methods, implicit memory is not age-invariant. Formal computational models are of considerable utility in revealing the nature of underlying systems. We report the results of applying single and multiple-systems models to data on age effects in implicit and explicit memory. Model comparison clearly favors the single-system view. Implications for the memory systems debate are discussed.

Probing the role of interfacial waters in protein-DNA recognition using a hybrid implicit/explicit solvation model

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Li, Shen; Bradley, Philip

2013-01-01

When proteins bind to their DNA target sites, ordered water molecules are often present at the protein-DNA interface bridging protein and DNA through hydrogen bonds. What is the role of these ordered interfacial waters? Are they important determinants of the specificity of DNA sequence recognition, or do they act in binding in a primarily non-specific manner, by improving packing of the interface, shielding unfavorable electrostatic interactions, and solvating unsatisfied polar groups that are inaccessible to bulk solvent? When modeling details of structure and binding preferences, can fully implicit solvent models be fruitfully applied to protein-DNA interfaces, or must the individualistic properties of these interfacial waters be accounted for? To address these questions, we have developed a hybrid implicit/explicit solvation model that specifically accounts for the locations and orientations of small numbers of DNA-bound water molecules while treating the majority of the solvent implicitly. Comparing the performance of this model to its fully implicit counterpart, we find that explicit treatment of interfacial waters results in a modest but significant improvement in protein sidechain placement and DNA sequence recovery. Base-by-base comparison of the performance of the two models highlights DNA sequence positions whose recognition may be dependent on interfacial water. Our study offers large-scale statistical evidence for the role of ordered water for protein DNA recognition, together with detailed examination of several well-characterized systems. In addition, our approach provides a template for modeling explicit water molecules at interfaces that should be extensible to other systems. PMID:23444044

Explicit state representation and the ATLAS event data model: theory and practice

International Nuclear Information System (INIS)

Nowak, M; Snyder, S; Cranmer, K; Malon, D; Gemmeren, P v; Schaffer, A; Binet, S

2008-01-01

In anticipation of data taking, ATLAS has undertaken a program of work to develop an explicit state representation of the experiment's complex transient event data model. This effort has provided both an opportunity to consider explicitly the structure, organization, and content of the ATLAS persistent event store before writing tens of petabytes of data (replacing simple streaming, which uses the persistent store as a core dump of transient memory), and a locus for support of event data model evolution, including significant refactoring, beyond the automatic schema evolution capabilities of underlying persistence technologies. ATLAS has encountered the need for such non-trivial schema evolution on several occasions already. This paper describes the state representation strategy (transient/persistent separation) and its implementation, including both the payoffs that ATLAS has seen (significant and sometimes surprising space and performance improvements, the extra layer notwithstanding, and extremely general schema evolution support) and the costs (additional and relatively pervasive additional infrastructure development and maintenance). The paper further discusses how these costs are mitigated, and how ATLAS is able to implement this strategy without losing the ability to take advantage of the (improving!) automatic schema evolution capabilities of underlying technology layers when appropriate. Implications of state representations for direct ROOT browsability, and current strategies for associating physics analysis views with such state representations, are also described

Computational modeling of chemical reactions and interstitial growth and remodeling involving charged solutes and solid-bound molecules.

Science.gov (United States)

Ateshian, Gerard A; Nims, Robert J; Maas, Steve; Weiss, Jeffrey A

2014-10-01

Mechanobiological processes are rooted in mechanics and chemistry, and such processes may be modeled in a framework that couples their governing equations starting from fundamental principles. In many biological applications, the reactants and products of chemical reactions may be electrically charged, and these charge effects may produce driving forces and constraints that significantly influence outcomes. In this study, a novel formulation and computational implementation are presented for modeling chemical reactions in biological tissues that involve charged solutes and solid-bound molecules within a deformable porous hydrated solid matrix, coupling mechanics with chemistry while accounting for electric charges. The deposition or removal of solid-bound molecules contributes to the growth and remodeling of the solid matrix; in particular, volumetric growth may be driven by Donnan osmotic swelling, resulting from charged molecular species fixed to the solid matrix. This formulation incorporates the state of strain as a state variable in the production rate of chemical reactions, explicitly tying chemistry with mechanics for the purpose of modeling mechanobiology. To achieve these objectives, this treatment identifies the specific theoretical and computational challenges faced in modeling complex systems of interacting neutral and charged constituents while accommodating any number of simultaneous reactions where reactants and products may be modeled explicitly or implicitly. Several finite element verification problems are shown to agree with closed-form analytical solutions. An illustrative tissue engineering analysis demonstrates tissue growth and swelling resulting from the deposition of chondroitin sulfate, a charged solid-bound molecular species. This implementation is released in the open-source program FEBio ( www.febio.org ). The availability of this framework may be particularly beneficial to optimizing tissue engineering culture systems by examining the

Short-Range Prediction of Monsoon Precipitation by NCMRWF Regional Unified Model with Explicit Convection

Science.gov (United States)

Mamgain, Ashu; Rajagopal, E. N.; Mitra, A. K.; Webster, S.

2018-03-01

There are increasing efforts towards the prediction of high-impact weather systems and understanding of related dynamical and physical processes. High-resolution numerical model simulations can be used directly to model the impact at fine-scale details. Improvement in forecast accuracy can help in disaster management planning and execution. National Centre for Medium Range Weather Forecasting (NCMRWF) has implemented high-resolution regional unified modeling system with explicit convection embedded within coarser resolution global model with parameterized convection. The models configurations are based on UK Met Office unified seamless modeling system. Recent land use/land cover data (2012-2013) obtained from Indian Space Research Organisation (ISRO) are also used in model simulations. Results based on short-range forecast of both the global and regional models over India for a month indicate that convection-permitting simulations by the high-resolution regional model is able to reduce the dry bias over southern parts of West Coast and monsoon trough zone with more intense rainfall mainly towards northern parts of monsoon trough zone. Regional model with explicit convection has significantly improved the phase of the diurnal cycle of rainfall as compared to the global model. Results from two monsoon depression cases during study period show substantial improvement in details of rainfall pattern. Many categories in rainfall defined for operational forecast purposes by Indian forecasters are also well represented in case of convection-permitting high-resolution simulations. For the statistics of number of days within a range of rain categories between `No-Rain' and `Heavy Rain', the regional model is outperforming the global model in all the ranges. In the very heavy and extremely heavy categories, the regional simulations show overestimation of rainfall days. Global model with parameterized convection have tendency to overestimate the light rainfall days and

EPS Mid-Career Award 2011. Are there multiple memory systems? Tests of models of implicit and explicit memory.

Science.gov (United States)

Shanks, David R; Berry, Christopher J

2012-01-01

This article reviews recent work aimed at developing a new framework, based on signal detection theory, for understanding the relationship between explicit (e.g., recognition) and implicit (e.g., priming) memory. Within this framework, different assumptions about sources of memorial evidence can be framed. Application to experimental results provides robust evidence for a single-system model in preference to multiple-systems models. This evidence comes from several sources including studies of the effects of amnesia and ageing on explicit and implicit memory. The framework allows a range of concepts in current memory research, such as familiarity, recollection, fluency, and source memory, to be linked to implicit memory. More generally, this work emphasizes the value of modern computational modelling techniques in the study of learning and memory.

Simulation of a severe convective storm using a numerical model with explicitly incorporated aerosols

Science.gov (United States)

Lompar, Miloš; Ćurić, Mladjen; Romanic, Djordje

2017-09-01

Despite an important role the aerosols play in all stages of cloud lifecycle, their representation in numerical weather prediction models is often rather crude. This paper investigates the effects the explicit versus implicit inclusion of aerosols in a microphysics parameterization scheme in Weather Research and Forecasting (WRF) - Advanced Research WRF (WRF-ARW) model has on cloud dynamics and microphysics. The testbed selected for this study is a severe mesoscale convective system with supercells that struck west and central parts of Serbia in the afternoon of July 21, 2014. Numerical products of two model runs, i.e. one with aerosols explicitly (WRF-AE) included and another with aerosols implicitly (WRF-AI) assumed, are compared against precipitation measurements from surface network of rain gauges, as well as against radar and satellite observations. The WRF-AE model accurately captured the transportation of dust from the north Africa over the Mediterranean and to the Balkan region. On smaller scales, both models displaced the locations of clouds situated above west and central Serbia towards southeast and under-predicted the maximum values of composite radar reflectivity. Similar to satellite images, WRF-AE shows the mesoscale convective system as a merged cluster of cumulonimbus clouds. Both models over-predicted the precipitation amounts; WRF-AE over-predictions are particularly pronounced in the zones of light rain, while WRF-AI gave larger outliers. Unlike WRF-AI, the WRF-AE approach enables the modelling of time evolution and influx of aerosols into the cloud which could be of practical importance in weather forecasting and weather modification. Several likely causes for discrepancies between models and observations are discussed and prospects for further research in this field are outlined.

Explicit and implicit springback simulation in sheet metal forming using fully coupled ductile damage and distortional hardening model

Science.gov (United States)

Yetna n'jock, M.; Houssem, B.; Labergere, C.; Saanouni, K.; Zhenming, Y.

2018-05-01

The springback is an important phenomenon which accompanies the forming of metallic sheets especially for high strength materials. A quantitative prediction of springback becomes very important for newly developed material with high mechanical characteristics. In this work, a numerical methodology is developed to quantify this undesirable phenomenon. This methodoly is based on the use of both explicit and implicit finite element solvers of Abaqus®. The most important ingredient of this methodology consists on the use of highly predictive mechanical model. A thermodynamically-consistent, non-associative and fully anisotropic elastoplastic constitutive model strongly coupled with isotropic ductile damage and accounting for distortional hardening is then used. An algorithm for local integration of the complete set of the constitutive equations is developed. This algorithm considers the rotated frame formulation (RFF) to ensure the incremental objectivity of the model in the framework of finite strains. This algorithm is implemented in both explicit (Abaqus/Explicit®) and implicit (Abaqus/Standard®) solvers of Abaqus® through the users routine VUMAT and UMAT respectively. The implicit solver of Abaqus® has been used to study spingback as it is generally a quasi-static unloading. In order to compare the methods `efficiency, the explicit method (Dynamic Relaxation Method) proposed by Rayleigh has been also used for springback prediction. The results obtained within U draw/bending benchmark are studied, discussed and compared with experimental results as reference. Finally, the purpose of this work is to evaluate the reliability of different methods predict efficiently springback in sheet metal forming.

A Risk Assessment Example for Soil Invertebrates Using Spatially Explicit Agent-Based Models

DEFF Research Database (Denmark)

Reed, Melissa; Alvarez, Tania; Chelinho, Sonia

2016-01-01

Current risk assessment methods for measuring the toxicity of plant protection products (PPPs) on soil invertebrates use standardized laboratory conditions to determine acute effects on mortality and sublethal effects on reproduction. If an unacceptable risk is identified at the lower tier...... population models for ubiquitous soil invertebrates (collembolans and earthworms) as refinement options in current risk assessment. Both are spatially explicit agent-based models (ABMs), incorporating individual and landscape variability. The models were used to provide refined risk assessments for different...... application scenarios of a hypothetical pesticide applied to potato crops (full-field spray onto the soil surface [termed “overall”], in-furrow, and soil-incorporated pesticide applications). In the refined risk assessment, the population models suggest that soil invertebrate populations would likely recover...

From explicit to implicit normal mode initialization of a limited-area model

Energy Technology Data Exchange (ETDEWEB)

Bijlsma, S.J.

2013-02-15

In this note the implicit normal mode initialization of a limited-area model is discussed from a different point of view. To that end it is shown that the equations describing the explicit normal mode initialization applied to the shallow water equations in differentiated form on the sphere can readily be derived in normal mode space if the model equations are separable, but only in the case of stationary Rossby modes can be transformed into the implicit equations in physical space. This is a consequence of the simple relations between the components of the different modes in that case. In addition a simple eigenvalue problem is given for the frequencies of the gravity waves. (orig.)

Reduction of chemical reaction models

Science.gov (United States)

Frenklach, Michael

1991-01-01

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

Moderators of the Relationship between Implicit and Explicit Evaluation

Science.gov (United States)

Nosek, Brian A.

2005-01-01

Automatic and controlled modes of evaluation sometimes provide conflicting reports of the quality of social objects. This paper presents evidence for four moderators of the relationship between automatic (implicit) and controlled (explicit) evaluations. Implicit and explicit preferences were measured for a variety of object pairs using a large sample. The average correlation was r = .36, and 52 of the 57 object pairs showed a significant positive correlation. Results of multilevel modeling analyses suggested that: (a) implicit and explicit preferences are related, (b) the relationship varies as a function of the objects assessed, and (c) at least four variables moderate the relationship – self-presentation, evaluative strength, dimensionality, and distinctiveness. The variables moderated implicit-explicit correspondence across individuals and accounted for much of the observed variation across content domains. The resulting model of the relationship between automatic and controlled evaluative processes is grounded in personal experience with the targets of evaluation. PMID:16316292

Modeling mixed retention and early arrivals in multidimensional heterogeneous media using an explicit Lagrangian scheme

Science.gov (United States)

Zhang, Yong; Meerschaert, Mark M.; Baeumer, Boris; LaBolle, Eric M.

2015-08-01

This study develops an explicit two-step Lagrangian scheme based on the renewal-reward process to capture transient anomalous diffusion with mixed retention and early arrivals in multidimensional media. The resulting 3-D anomalous transport simulator provides a flexible platform for modeling transport. The first step explicitly models retention due to mass exchange between one mobile zone and any number of parallel immobile zones. The mobile component of the renewal process can be calculated as either an exponential random variable or a preassigned time step, and the subsequent random immobile time follows a Hyper-exponential distribution for finite immobile zones or a tempered stable distribution for infinite immobile zones with an exponentially tempered power-law memory function. The second step describes well-documented early arrivals which can follow streamlines due to mechanical dispersion using the method of subordination to regional flow. Applicability and implementation of the Lagrangian solver are further checked against transport observed in various media. Results show that, although the time-nonlocal model parameters are predictable for transport with retention in alluvial settings, the standard time-nonlocal model cannot capture early arrivals. Retention and early arrivals observed in porous and fractured media can be efficiently modeled by our Lagrangian solver, allowing anomalous transport to be incorporated into 2-D/3-D models with irregular flow fields. Extensions of the particle-tracking approach are also discussed for transport with parameters conditioned on local aquifer properties, as required by transient flow and nonstationary media.

The explicit and implicit dance in psychoanalytic change.

Science.gov (United States)

Fosshage, James L

2004-02-01

How the implicit/non-declarative and explicit/declarative cognitive domains interact is centrally important in the consideration of effecting change within the psychoanalytic arena. Stern et al. (1998) declare that long-lasting change occurs in the domain of implicit relational knowledge. In the view of this author, the implicit and explicit domains are intricately intertwined in an interactive dance within a psychoanalytic process. The author views that a spirit of inquiry (Lichtenberg, Lachmann & Fosshage 2002) serves as the foundation of the psychoanalytic process. Analyst and patient strive to explore, understand and communicate and, thereby, create a 'spirit' of interaction that contributes, through gradual incremental learning, to new implicit relational knowledge. This spirit, as part of the implicit relational interaction, is a cornerstone of the analytic relationship. The 'inquiry' more directly brings explicit/declarative processing to the foreground in the joint attempt to explore and understand. The spirit of inquiry in the psychoanalytic arena highlights both the autobiographical scenarios of the explicit memory system and the mental models of the implicit memory system as each contributes to a sense of self, other, and self with other. This process facilitates the extrication and suspension of the old models, so that new models based on current relational experience can be gradually integrated into both memory systems for lasting change.

A new method for explicit modelling of single failure event within different common cause failure groups

International Nuclear Information System (INIS)

Kančev, Duško; Čepin, Marko

2012-01-01

Redundancy and diversity are the main principles of the safety systems in the nuclear industry. Implementation of safety components redundancy has been acknowledged as an effective approach for assuring high levels of system reliability. The existence of redundant components, identical in most of the cases, implicates a probability of their simultaneous failure due to a shared cause—a common cause failure. This paper presents a new method for explicit modelling of single component failure event within multiple common cause failure groups simultaneously. The method is based on a modification of the frequently utilised Beta Factor parametric model. The motivation for development of this method lays in the fact that one of the most widespread softwares for fault tree and event tree modelling as part of the probabilistic safety assessment does not comprise the option for simultaneous assignment of single failure event to multiple common cause failure groups. In that sense, the proposed method can be seen as an advantage of the explicit modelling of common cause failures. A standard standby safety system is selected as a case study for application and study of the proposed methodology. The results and insights implicate improved, more transparent and more comprehensive models within probabilistic safety assessment.

Modelling the Hydraulic Behaviour of Growing Media with the Explicit Finite Volume Solution

Directory of Open Access Journals (Sweden)

Marco Carbone

2015-02-01

Full Text Available The increasing imperviousness of urban areas reduces the infiltration and evapotranspiration capacity of urban catchments and results in increased runoff. In the last few decades, several solutions and techniques have been proposed to prevent such impacts by restoring the hydrological cycle. A limiting factor in spreading the use of such systems is the lack of proper modelling tools for design, especially for the infiltration processes in a growing medium. In this research, a physically-based model, employing the explicit Finite Volume Method (FVM, is proposed for modelling infiltration into growing media. The model solves a modified version of the Richards equation using a formulation which takes into account the main characteristics of green infrastructure substrates. The proposed model was verified against the HYDRUS-1D software and the comparison of results confirmed the suitability of the proposed model for correctly describing the hydraulic behaviour of soil substrates.

Fluctuation induced critical behavior at nonzero temperature and chemical potential

International Nuclear Information System (INIS)

Splittorff, K.; Lenaghan, J.T.; Wirstam, J.

2003-01-01

We discuss phase transitions in relativistic systems as a function of both the chemical potential and temperature. The presence of a chemical potential explicitly breaks Lorentz invariance and may additionally break other internal symmetries. This introduces new subtleties in the determination of the critical properties. We discuss separately three characteristic effects of a nonzero chemical potential. First, we consider only the explicit breaking of Lorentz invariance using a scalar field theory with a global U(1) symmetry. Second, we study the explicit breaking of an internal symmetry in addition to Lorentz invariance using two-color QCD at nonzero baryonic chemical potential. Finally, we consider the spontaneous breaking of a symmetry using three-color QCD at nonzero baryonic and isospin chemical potential. For each case, we derive the appropriate three-dimensional effective theory at criticality and study the effect of the chemical potential on the fixed point structure of the β functions. We find that the order of the phase transition is not affected by the explicit breaking of Lorentz invariance but is sensitive to the breaking of additional symmetries by the chemical potential

Chemical reactor modeling multiphase reactive flows

CERN Document Server

Jakobsen, Hugo A

2014-01-01

Chemical Reactor Modeling closes the gap between Chemical Reaction Engineering and Fluid Mechanics.  The second edition consists of two volumes: Volume 1: Fundamentals. Volume 2: Chemical Engineering Applications In volume 1 most of the fundamental theory is presented. A few numerical model simulation application examples are given to elucidate the link between theory and applications. In volume 2 the chemical reactor equipment to be modeled are described. Several engineering models are introduced and discussed. A survey of the frequently used numerical methods, algorithms and schemes is provided. A few practical engineering applications of the modeling tools are presented and discussed. The working principles of several experimental techniques employed in order to get data for model validation are outlined. The monograph is based on lectures regularly taught in the fourth and fifth years graduate courses in transport phenomena and chemical reactor modeling, and in a post graduate course in modern reactor m...

Modeling the partitioning of organic chemical species in cloud phases with CLEPS (1.1)

Science.gov (United States)

Rose, Clémence; Chaumerliac, Nadine; Deguillaume, Laurent; Perroux, Hélène; Mouchel-Vallon, Camille; Leriche, Maud; Patryl, Luc; Armand, Patrick

2018-02-01

The new detailed aqueous-phase mechanism Cloud Explicit Physico-chemical Scheme (CLEPS 1.0), which describes the oxidation of isoprene-derived water-soluble organic compounds, is coupled with a warm microphysical module simulating the activation of aerosol particles into cloud droplets. CLEPS 1.0 was then extended to CLEPS 1.1 to include the chemistry of the newly added dicarboxylic acids dissolved from the particulate phase. The resulting coupled model allows the prediction of the aqueous-phase concentrations of chemical compounds originating from particle scavenging, mass transfer from the gas-phase and in-cloud aqueous chemical reactivity. The aim of the present study was more particularly to investigate the effect of particle scavenging on cloud chemistry. Several simulations were performed to assess the influence of various parameters on model predictions and to interpret long-term measurements conducted at the top of Puy de Dôme (PUY, France) in marine air masses. Specific attention was paid to carboxylic acids, whose predicted concentrations are on average in the lower range of the observations, with the exception of formic acid, which is rather overestimated in the model. The different sensitivity runs highlight the fact that formic and acetic acids mainly originate from the gas phase and have highly variable aqueous-phase reactivity depending on the cloud acidity, whereas C3-C4 carboxylic acids mainly originate from the particulate phase and are supersaturated in the cloud.

Spatially explicit models, generalized reproduction numbers and the prediction of patterns of waterborne disease

Science.gov (United States)

Rinaldo, A.; Gatto, M.; Mari, L.; Casagrandi, R.; Righetto, L.; Bertuzzo, E.; Rodriguez-Iturbe, I.

2012-12-01

Metacommunity and individual-based theoretical models are studied in the context of the spreading of infections of water-borne diseases along the ecological corridors defined by river basins and networks of human mobility. The overarching claim is that mathematical models can indeed provide predictive insight into the course of an ongoing epidemic, potentially aiding real-time emergency management in allocating health care resources and by anticipating the impact of alternative interventions. To support the claim, we examine the ex-post reliability of published predictions of the 2010-2011 Haiti cholera outbreak from four independent modeling studies that appeared almost simultaneously during the unfolding epidemic. For each modeled epidemic trajectory, it is assessed how well predictions reproduced the observed spatial and temporal features of the outbreak to date. The impact of different approaches is considered to the modeling of the spatial spread of V. cholera, the mechanics of cholera transmission and in accounting for the dynamics of susceptible and infected individuals within different local human communities. A generalized model for Haitian epidemic cholera and the related uncertainty is thus constructed and applied to the year-long dataset of reported cases now available. Specific emphasis will be dedicated to models of human mobility, a fundamental infection mechanism. Lessons learned and open issues are discussed and placed in perspective, supporting the conclusion that, despite differences in methods that can be tested through model-guided field validation, mathematical modeling of large-scale outbreaks emerges as an essential component of future cholera epidemic control. Although explicit spatial modeling is made routinely possible by widespread data mapping of hydrology, transportation infrastructure, population distribution, and sanitation, the precise condition under which a waterborne disease epidemic can start in a spatially explicit setting is

Enhancing the design of in situ chemical barriers with multicomponent reactive transport modeling

International Nuclear Information System (INIS)

Sevougian, S.D.; Steefel, C.I.; Yabusaki, S.B.

1994-11-01

This paper addresses the need for systematic control of field-scale performance in the emplacement and operation of in situ chemical treatment barriers; in particular, it addresses the issue of how the local coupling of reaction kinetics and material heterogeneities at the laboratory or bench scale can be accurately upscaled to the field. The authors have recently developed modeling analysis tools that can explicitly account for all relevant chemical reactions that accompany the transport of reagents and contaminants through a chemically and physically heterogeneous subsurface rock or soil matrix. These tools are incorporated into an enhanced design methodology for in situ chemical treatment technologies, and the new methodology is demonstrated in the ongoing design of a field experiment for the In Situ Redox Manipulation (ISRM) project at the U.S. Department of Energy (DOE) Hanford Site. The ISRM design approach, which systematically integrates bench-scale and site characterization information, provides an ideal test for the new reactive transport techniques. The need for the enhanced chemistry capability is demonstrated by an example that shows how intra-aqueous redox kinetics can affect the transport of reactive solutes. Simulations are carried out on massively parallel computer architectures to resolve the influence of multiscale heterogeneities on multicomponent, multidimensional reactive transport. The technology will soon be available to design larger-scale remediation schemes

The feasibility of using explicit method for linear correction of the particle size variation using NIR Spectroscopy combined with PLS2regression method

Science.gov (United States)

Yulia, M.; Suhandy, D.

2018-03-01

NIR spectra obtained from spectral data acquisition system contains both chemical information of samples as well as physical information of the samples, such as particle size and bulk density. Several methods have been established for developing calibration models that can compensate for sample physical information variations. One common approach is to include physical information variation in the calibration model both explicitly and implicitly. The objective of this study was to evaluate the feasibility of using explicit method to compensate the influence of different particle size of coffee powder in NIR calibration model performance. A number of 220 coffee powder samples with two different types of coffee (civet and non-civet) and two different particle sizes (212 and 500 µm) were prepared. Spectral data was acquired using NIR spectrometer equipped with an integrating sphere for diffuse reflectance measurement. A discrimination method based on PLS-DA was conducted and the influence of different particle size on the performance of PLS-DA was investigated. In explicit method, we add directly the particle size as predicted variable results in an X block containing only the NIR spectra and a Y block containing the particle size and type of coffee. The explicit inclusion of the particle size into the calibration model is expected to improve the accuracy of type of coffee determination. The result shows that using explicit method the quality of the developed calibration model for type of coffee determination is a little bit superior with coefficient of determination (R2) = 0.99 and root mean square error of cross-validation (RMSECV) = 0.041. The performance of the PLS2 calibration model for type of coffee determination with particle size compensation was quite good and able to predict the type of coffee in two different particle sizes with relatively high R2 pred values. The prediction also resulted in low bias and RMSEP values.

Nano-colloid electrophoretic transport: Fully explicit modelling via dissipative particle dynamics

Science.gov (United States)

Hassanzadeh Afrouzi, Hamid; Farhadi, Mousa; Sedighi, Kurosh; Moshfegh, Abouzar

2018-02-01

In present study, a novel fully explicit approach using dissipative particle dynamics (DPD) method is introduced for modelling electrophoretic transport of nano-colloids in an electrolyte solution. Slater type charge smearing function included in 3D Ewald summation method is employed to treat electrostatic interaction. Moreover, capability of different thermostats are challenged to control the system temperature and study the dynamic response of colloidal electrophoretic mobility under practical ranges of external electric field in nano scale application (0.072 600 in DPD units regardless of electric field intensity. Nosé-Hoover-Lowe-Andersen and Lowe-Andersen thermostats are found to function more effectively under high electric fields (E > 0.145 [ v / nm ]) while thermal equilibrium is maintained. Reasonable agreements are achieved by benchmarking the radial distribution function with available electrolyte structure modellings, as well as comparing reduced mobility against conventional Smoluchowski and Hückel theories, and numerical solution of Poisson-Boltzmann equation.

Explicit/multi-parametric model predictive control (MPC) of linear discrete-time systems by dynamic and multi-parametric programming

KAUST Repository

Kouramas, K.I.; Faí sca, N.P.; Panos, C.; Pistikopoulos, E.N.

2011-01-01

This work presents a new algorithm for solving the explicit/multi- parametric model predictive control (or mp-MPC) problem for linear, time-invariant discrete-time systems, based on dynamic programming and multi-parametric programming techniques

Modeling nitrous oxide production and reduction in soil through explicit representation of denitrification enzyme kinetics.

Science.gov (United States)

Zheng, Jianqiu; Doskey, Paul V

2015-02-17

An enzyme-explicit denitrification model with representations for pre- and de novo synthesized enzymes was developed to improve predictions of nitrous oxide (N2O) accumulations in soil and emissions from the surface. The metabolic model of denitrification is based on dual-substrate utilization and Monod growth kinetics. Enzyme synthesis/activation was incorporated into each sequential reduction step of denitrification to regulate dynamics of the denitrifier population and the active enzyme pool, which controlled the rate function. Parameterizations were developed from observations of the dynamics of N2O production and reduction in soil incubation experiments. The model successfully reproduced the dynamics of N2O and N2 accumulation in the incubations and revealed an important regulatory effect of denitrification enzyme kinetics on the accumulation of denitrification products. Pre-synthesized denitrification enzymes contributed 20, 13, 43, and 62% of N2O that accumulated in 48 h incubations of soil collected from depths of 0-5, 5-10, 10-15, and 15-25 cm, respectively. An enzyme activity function (E) was defined to estimate the relative concentration of active enzymes and variation in response to environmental conditions. The value of E allows for activities of pre-synthesized denitrification enzymes to be differentiated from de novo synthesized enzymes. Incorporating explicit representations of denitrification enzyme kinetics into biogeochemical models is a promising approach for accurately simulating dynamics of the production and reduction of N2O in soils.

Modeling Complex Chemical Systems: Problems and Solutions

Science.gov (United States)

van Dijk, Jan

2016-09-01

Non-equilibrium plasmas in complex gas mixtures are at the heart of numerous contemporary technologies. They typically contain dozens to hundreds of species, involved in hundreds to thousands of reactions. Chemists and physicists have always been interested in what are now called chemical reduction techniques (CRT's). The idea of such CRT's is that they reduce the number of species that need to be considered explicitly without compromising the validity of the model. This is usually achieved on the basis of an analysis of the reaction time scales of the system under study, which identifies species that are in partial equilibrium after a given time span. The first such CRT that has been widely used in plasma physics was developed in the 1960's and resulted in the concept of effective ionization and recombination rates. It was later generalized to systems in which multiple levels are effected by transport. In recent years there has been a renewed interest in tools for chemical reduction and reaction pathway analysis. An example of the latter is the PumpKin tool. Another trend is that techniques that have previously been developed in other fields of science are adapted as to be able to handle the plasma state of matter. Examples are the Intrinsic Low Dimension Manifold (ILDM) method and its derivatives, which originate from combustion engineering, and the general-purpose Principle Component Analysis (PCA) technique. In this contribution we will provide an overview of the most common reduction techniques, then critically assess the pros and cons of the methods that have gained most popularity in recent years. Examples will be provided for plasmas in argon and carbon dioxide.

A kinetic model for chemical reactions without barriers: transport coefficients and eigenmodes

International Nuclear Information System (INIS)

Alves, Giselle M; Kremer, Gilberto M; Marques, Wilson Jr; Soares, Ana Jacinta

2011-01-01

The kinetic model of the Boltzmann equation proposed in the work of Kremer and Soares 2009 for a binary mixture undergoing chemical reactions of symmetric type which occur without activation energy is revisited here, with the aim of investigating in detail the transport properties of the reactive mixture and the influence of the reaction process on the transport coefficients. Accordingly, the non-equilibrium solutions of the Boltzmann equations are determined through an expansion in Sonine polynomials up to the first order, using the Chapman–Enskog method, in a chemical regime for which the reaction process is close to its final equilibrium state. The non-equilibrium deviations are explicitly calculated for what concerns the thermal–diffusion ratio and coefficients of shear viscosity, diffusion and thermal conductivity. The theoretical and formal analysis developed in the present paper is complemented with some numerical simulations performed for different concentrations of reactants and products of the reaction as well as for both exothermic and endothermic chemical processes. The results reveal that chemical reactions without energy barrier can induce an appreciable influence on the transport properties of the mixture. Oppositely to the case of reactions with activation energy, the coefficients of shear viscosity and thermal conductivity become larger than those of an inert mixture when the reactions are exothermic. An application of the non-barrier model and its detailed transport picture are included in this paper, in order to investigate the dynamics of the local perturbations on the constituent number densities, and velocity and temperature of the whole mixture, induced by spontaneous internal fluctuations. It is shown that for the longitudinal disturbances there exist two hydrodynamic sound modes, one purely diffusive hydrodynamic mode and one kinetic mode

A kinetic model for chemical reactions without barriers: transport coefficients and eigenmodes

Science.gov (United States)

Alves, Giselle M.; Kremer, Gilberto M.; Marques, Wilson, Jr.; Jacinta Soares, Ana

2011-03-01

The kinetic model of the Boltzmann equation proposed in the work of Kremer and Soares 2009 for a binary mixture undergoing chemical reactions of symmetric type which occur without activation energy is revisited here, with the aim of investigating in detail the transport properties of the reactive mixture and the influence of the reaction process on the transport coefficients. Accordingly, the non-equilibrium solutions of the Boltzmann equations are determined through an expansion in Sonine polynomials up to the first order, using the Chapman-Enskog method, in a chemical regime for which the reaction process is close to its final equilibrium state. The non-equilibrium deviations are explicitly calculated for what concerns the thermal-diffusion ratio and coefficients of shear viscosity, diffusion and thermal conductivity. The theoretical and formal analysis developed in the present paper is complemented with some numerical simulations performed for different concentrations of reactants and products of the reaction as well as for both exothermic and endothermic chemical processes. The results reveal that chemical reactions without energy barrier can induce an appreciable influence on the transport properties of the mixture. Oppositely to the case of reactions with activation energy, the coefficients of shear viscosity and thermal conductivity become larger than those of an inert mixture when the reactions are exothermic. An application of the non-barrier model and its detailed transport picture are included in this paper, in order to investigate the dynamics of the local perturbations on the constituent number densities, and velocity and temperature of the whole mixture, induced by spontaneous internal fluctuations. It is shown that for the longitudinal disturbances there exist two hydrodynamic sound modes, one purely diffusive hydrodynamic mode and one kinetic mode.

Modeling of turbulent chemical reaction

Science.gov (United States)

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.

An explicit asymptotic model for the surface wave in a viscoelastic half-space based on applying Rabotnov's fractional exponential integral operators

Science.gov (United States)

Wilde, M. V.; Sergeeva, N. V.

2018-05-01

An explicit asymptotic model extracting the contribution of a surface wave to the dynamic response of a viscoelastic half-space is derived. Fractional exponential Rabotnov's integral operators are used for describing of material properties. The model is derived by extracting the principal part of the poles corresponding to the surface waves after applying Laplace and Fourier transforms. The simplified equations for the originals are written by using power series expansions. Padè approximation is constructed to unite short-time and long-time models. The form of this approximation allows to formulate the explicit model using a fractional exponential Rabotnov's integral operator with parameters depending on the properties of surface wave. The applicability of derived models is studied by comparing with the exact solutions of a model problem. It is revealed that the model based on Padè approximation is highly effective for all the possible time domains.

Efficient explicit formulation for practical fuzzy structural analysis

Indian Academy of Sciences (India)

This paper presents a practical approach based on High Dimensional Model Representation (HDMR) for analysing the response of structures with fuzzy parameters. The proposed methodology involves integrated finite element modelling, HDMR based response surface generation, and explicit fuzzy analysis procedures.

A spatially explicit hydro-ecological modeling framework (BEPS-TerrainLab V2.0): Model description and test in a boreal ecosystem in Eastern North America

Science.gov (United States)

Govind, Ajit; Chen, Jing Ming; Margolis, Hank; Ju, Weimin; Sonnentag, Oliver; Giasson, Marc-André

2009-04-01

SummaryA spatially explicit, process-based hydro-ecological model, BEPS-TerrainLab V2.0, was developed to improve the representation of ecophysiological, hydro-ecological and biogeochemical processes of boreal ecosystems in a tightly coupled manner. Several processes unique to boreal ecosystems were implemented including the sub-surface lateral water fluxes, stratification of vegetation into distinct layers for explicit ecophysiological representation, inclusion of novel spatial upscaling strategies and biogeochemical processes. To account for preferential water fluxes common in humid boreal ecosystems, a novel scheme was introduced based on laboratory analyses. Leaf-scale ecophysiological processes were upscaled to canopy-scale by explicitly considering leaf physiological conditions as affected by light and water stress. The modified model was tested with 2 years of continuous measurements taken at the Eastern Old Black Spruce Site of the Fluxnet-Canada Research Network located in a humid boreal watershed in eastern Canada. Comparison of the simulated and measured ET, water-table depth (WTD), volumetric soil water content (VSWC) and gross primary productivity (GPP) revealed that BEPS-TerrainLab V2.0 simulates hydro-ecological processes with reasonable accuracy. The model was able to explain 83% of the ET, 92% of the GPP variability and 72% of the WTD dynamics. The model suggests that in humid ecosystems such as eastern North American boreal watersheds, topographically driven sub-surface baseflow is the main mechanism of soil water partitioning which significantly affects the local-scale hydrological conditions.

Non-equilibrium Quasi-Chemical Nucleation Model

Science.gov (United States)

Gorbachev, Yuriy E.

2018-04-01

Quasi-chemical model, which is widely used for nucleation description, is revised on the basis of recent results in studying of non-equilibrium effects in reacting gas mixtures (Kolesnichenko and Gorbachev in Appl Math Model 34:3778-3790, 2010; Shock Waves 23:635-648, 2013; Shock Waves 27:333-374, 2017). Non-equilibrium effects in chemical reactions are caused by the chemical reactions themselves and therefore these contributions should be taken into account in the corresponding expressions for reaction rates. Corrections to quasi-equilibrium reaction rates are of two types: (a) spatially homogeneous (caused by physical-chemical processes) and (b) spatially inhomogeneous (caused by gas expansion/compression processes and proportional to the velocity divergency). Both of these processes play an important role during the nucleation and are included into the proposed model. The method developed for solving the generalized Boltzmann equation for chemically reactive gases is applied for solving the set of equations of the revised quasi-chemical model. It is shown that non-equilibrium processes lead to essential deviation of the quasi-stationary distribution and therefore the nucleation rate from its traditional form.

An improved risk-explicit interval linear programming model for pollution load allocation for watershed management.

Science.gov (United States)

Xia, Bisheng; Qian, Xin; Yao, Hong

2017-11-01

Although the risk-explicit interval linear programming (REILP) model has solved the problem of having interval solutions, it has an equity problem, which can lead to unbalanced allocation between different decision variables. Therefore, an improved REILP model is proposed. This model adds an equity objective function and three constraint conditions to overcome this equity problem. In this case, pollution reduction is in proportion to pollutant load, which supports balanced development between different regional economies. The model is used to solve the problem of pollution load allocation in a small transboundary watershed. Compared with the REILP original model result, our model achieves equity between the upstream and downstream pollutant loads; it also overcomes the problem of greatest pollution reduction, where sources are nearest to the control section. The model provides a better solution to the problem of pollution load allocation than previous versions.

Explicit all-atom modeling of realistically sized ligand-capped nanocrystals

KAUST Repository

Kaushik, Ananth P.; Clancy, Paulette

2012-01-01

We present a study of an explicit all-atom representation of nanocrystals of experimentally relevant sizes (up to 6 nm), capped with alkyl chain ligands, in vacuum. We employ all-atom molecular dynamics simulation methods in concert with a well

Explicit Nonlinear Model Predictive Control for a Saucer-Shaped Unmanned Aerial Vehicle

Directory of Open Access Journals (Sweden)

Zhihui Xing

2013-01-01

Full Text Available A lifting body unmanned aerial vehicle (UAV generates lift by its body and shows many significant advantages due to the particular shape, such as huge loading space, small wetted area, high-strength fuselage structure, and large lifting area. However, designing the control law for a lifting body UAV is quite challenging because it has strong nonlinearity and coupling, and usually lacks it rudders. In this paper, an explicit nonlinear model predictive control (ENMPC strategy is employed to design a control law for a saucer-shaped UAV which can be adequately modeled with a rigid 6-degrees-of-freedom (DOF representation. In the ENMPC, control signal is calculated by approximation of the tracking error in the receding horizon by its Taylor-series expansion to any specified order. It enhances the advantages of the nonlinear model predictive control and eliminates the time-consuming online optimization. The simulation results show that ENMPC is a propriety strategy for controlling lifting body UAVs and can compensate the insufficient control surface area.

A new approach to spatially explicit modelling of forest dynamics: spacing, ageing and neighbourhood competition of mangrove trees

NARCIS (Netherlands)

Berger, U.; Hildenbrandt, H.

2000-01-01

This paper presents a new approach to spatially explicit modelling that enables the influence of neighbourhood effects on the dynamics of forests and plant communities to be analysed. We refer to this approach as 'field of neighbourhood' (FON). It combines the 'neighbourhood philosophy' of

Assessment of the reduction methods used to develop chemical schemes: building of a new chemical scheme for VOC oxidation suited to three-dimensional multiscale HOx-NOx-VOC chemistry simulations

Directory of Open Access Journals (Sweden)

S. Szopa

2005-01-01

Full Text Available The objective of this work was to develop and assess an automatic procedure to generate reduced chemical schemes for the atmospheric photooxidation of volatile organic carbon (VOC compounds. The procedure is based on (i the development of a tool for writing the fully explicit schemes for VOC oxidation (see companion paper Aumont et al., 2005, (ii the application of several commonly used reduction methods to the fully explicit scheme, and (iii the assessment of resulting errors based on direct comparison between the reduced and full schemes. The reference scheme included seventy emitted VOCs chosen to be representative of both anthropogenic and biogenic emissions, and their atmospheric degradation chemistry required more than two million reactions among 350000 species. Three methods were applied to reduce the size of the reference chemical scheme: (i use of operators, based on the redundancy of the reaction sequences involved in the VOC oxidation, (ii grouping of primary species having similar reactivities into surrogate species and (iii grouping of some secondary products into surrogate species. The number of species in the final reduced scheme is 147, this being small enough for practical inclusion in current three-dimensional models. Comparisons between the fully explicit and reduced schemes, carried out with a box model for several typical tropospheric conditions, showed that the reduced chemical scheme accurately predicts ozone concentrations and some other aspects of oxidant chemistry for both polluted and clean tropospheric conditions.

Development and Validation of Spatially Explicit Habitat Models for Cavity-nesting Birds in Fishlake National Forest, Utah

Science.gov (United States)

Randall A., Jr. Schultz; Thomas C., Jr. Edwards; Gretchen G. Moisen; Tracey S. Frescino

2005-01-01

The ability of USDA Forest Service Forest Inventory and Analysis (FIA) generated spatial products to increase the predictive accuracy of spatially explicit, macroscale habitat models was examined for nest-site selection by cavity-nesting birds in Fishlake National Forest, Utah. One FIA-derived variable (percent basal area of aspen trees) was significant in the habitat...

Explicit Instruction Elements in Core Reading Programs

Science.gov (United States)

Child, Angela R.

2012-01-01

Classroom teachers are provided instructional recommendations for teaching reading from their adopted core reading programs (CRPs). Explicit instruction elements or what is also called instructional moves, including direct explanation, modeling, guided practice, independent practice, discussion, feedback, and monitoring, were examined within CRP…

Prediction of Chemical Function: Model Development and ...

Science.gov (United States)

The United States Environmental Protection Agency’s Exposure Forecaster (ExpoCast) project is developing both statistical and mechanism-based computational models for predicting exposures to thousands of chemicals, including those in consumer products. The high-throughput (HT) screening-level exposures developed under ExpoCast can be combined with HT screening (HTS) bioactivity data for the risk-based prioritization of chemicals for further evaluation. The functional role (e.g. solvent, plasticizer, fragrance) that a chemical performs can drive both the types of products in which it is found and the concentration in which it is present and therefore impacting exposure potential. However, critical chemical use information (including functional role) is lacking for the majority of commercial chemicals for which exposure estimates are needed. A suite of machine-learning based models for classifying chemicals in terms of their likely functional roles in products based on structure were developed. This effort required collection, curation, and harmonization of publically-available data sources of chemical functional use information from government and industry bodies. Physicochemical and structure descriptor data were generated for chemicals with function data. Machine-learning classifier models for function were then built in a cross-validated manner from the descriptor/function data using the method of random forests. The models were applied to: 1) predict chemi

Hybrid fur rendering: combining volumetric fur with explicit hair strands

DEFF Research Database (Denmark)

Andersen, Tobias Grønbeck; Falster, Viggo; Frisvad, Jeppe Revall

2016-01-01

Hair is typically modeled and rendered using either explicitly defined hair strand geometry or a volume texture of hair densities. Taken each on their own, these two hair representations have difficulties in the case of animal fur as it consists of very dense and thin undercoat hairs in combination...... with coarse guard hairs. Explicit hair strand geometry is not well-suited for the undercoat hairs, while volume textures are not well-suited for the guard hairs. To efficiently model and render both guard hairs and undercoat hairs, we present a hybrid technique that combines rasterization of explicitly...... defined guard hairs with ray marching of a prismatic shell volume with dynamic resolution. The latter is the key to practical combination of the two techniques, and it also enables a high degree of detail in the undercoat. We demonstrate that our hybrid technique creates a more detailed and soft fur...

Studies of implicit and explicit solution techniques in transient thermal analysis of structures

International Nuclear Information System (INIS)

Adelman, H.M.; Haftka, R.T.; Robinson, J.C.

1982-08-01

Studies aimed at an increase in the efficiency of calculating transient temperature fields in complex aerospace vehicle structures are reported. The advantages and disadvantages of explicit and implicit algorithms are discussed and a promising set of implicit algorithms with variable time steps, known as GEARIB, is described. Test problems, used for evaluating and comparing various algorithms, are discussed and finite element models of the configurations are described. These problems include a coarse model of the Space Shuttle wing, an insulated frame test article, a metallic panel for a thermal protection system, and detailed models of sections of the Space Shuttle wing. Results generally indicate a preference for implicit over explicit algorithms for transient structural heat transfer problems when the governing equations are stiff (typical of many practical problems such as insulated metal structures). The effects on algorithm performance of different models of an insulated cylinder are demonstrated. The stiffness of the problem is highly sensitive to modeling details and careful modeling can reduce the stiffness of the equations to the extent that explicit methods may become the best choice. Preliminary applications of a mixed implicit-explicit algorithm and operator splitting techniques for speeding up the solution of the algebraic equations are also described

Studies of implicit and explicit solution techniques in transient thermal analysis of structures

Science.gov (United States)

Adelman, H. M.; Haftka, R. T.; Robinson, J. C.

1982-01-01

Studies aimed at an increase in the efficiency of calculating transient temperature fields in complex aerospace vehicle structures are reported. The advantages and disadvantages of explicit and implicit algorithms are discussed and a promising set of implicit algorithms with variable time steps, known as GEARIB, is described. Test problems, used for evaluating and comparing various algorithms, are discussed and finite element models of the configurations are described. These problems include a coarse model of the Space Shuttle wing, an insulated frame tst article, a metallic panel for a thermal protection system, and detailed models of sections of the Space Shuttle wing. Results generally indicate a preference for implicit over explicit algorithms for transient structural heat transfer problems when the governing equations are stiff (typical of many practical problems such as insulated metal structures). The effects on algorithm performance of different models of an insulated cylinder are demonstrated. The stiffness of the problem is highly sensitive to modeling details and careful modeling can reduce the stiffness of the equations to the extent that explicit methods may become the best choice. Preliminary applications of a mixed implicit-explicit algorithm and operator splitting techniques for speeding up the solution of the algebraic equations are also described.

Explicit simulation of ice particle habits in a Numerical Weather Prediction Model

Science.gov (United States)

Hashino, Tempei

2007-05-01

This study developed a scheme for explicit simulation of ice particle habits in Numerical Weather Prediction (NWP) Models. The scheme is called Spectral Ice Habit Prediction System (SHIPS), and the goal is to retain growth history of ice particles in the Eulerian dynamics framework. It diagnoses characteristics of ice particles based on a series of particle property variables (PPVs) that reflect history of microphysieal processes and the transport between mass bins and air parcels in space. Therefore, categorization of ice particles typically used in bulk microphysical parameterization and traditional bin models is not necessary, so that errors that stem from the categorization can be avoided. SHIPS predicts polycrystals as well as hexagonal monocrystals based on empirically derived habit frequency and growth rate, and simulates the habit-dependent aggregation and riming processes by use of the stochastic collection equation with predicted PPVs. Idealized two dimensional simulations were performed with SHIPS in a NWP model. The predicted spatial distribution of ice particle habits and types, and evolution of particle size distributions showed good quantitative agreement with observation This comprehensive model of ice particle properties, distributions, and evolution in clouds can be used to better understand problems facing wide range of research disciplines, including microphysics processes, radiative transfer in a cloudy atmosphere, data assimilation, and weather modification.

Chemical Leasing business models and corporate social responsibility.

Science.gov (United States)

Moser, Frank; Jakl, Thomas; Joas, Reihard; Dondi, Francesco

2014-11-01

Chemical Leasing is a service-oriented business model that shifts the focus from increasing sales volume of chemicals towards a value-added approach. Recent pilot projects have shown the economic benefits of introducing Chemical Leasing business models in a broad range of sectors. A decade after its introduction, the promotion of Chemical Leasing is still predominantly done by the public sector and international organizations. We show in this paper that awareness-raising activities to disseminate information on this innovative business model mainly focus on the economic benefits. We argue that selling Chemical Leasing business models solely on the grounds of economic and ecological considerations falls short of branding it as a corporate social responsibility initiative, which, for this paper, is defined as a stakeholder-oriented concept that extends beyond the organization's boundaries and is driven by an ethical understanding of the organization's responsibility for the impact of its business activities. For the analysis of Chemical Leasing business models, we introduce two case studies from the water purification and metal degreasing fields, focusing on employees and local communities as two specific stakeholder groups of the company introducing Chemical Leasing. The paper seeks to demonstrate that Chemical Leasing business models can be branded as a corporate social responsibility initiative by outlining the vast potential of Chemical Leasing to improve occupational health and safety and to strengthen the ability of companies to protect the environment from the adverse effects of the chemicals they apply.

Eliminating the domain error in local explicitly correlated second-order Møller-Plesset perturbation theory.

Science.gov (United States)

Werner, Hans-Joachim

2008-09-14

A new explicitly correlated local MP2-F12 method is proposed in which the error caused by truncating the virtual orbital space to pair-specific local domains is almost entirely removed. This is achieved by a simple modification of the ansatz for the explicitly correlated wave function, which makes it possible that the explicitly correlated terms correct both for the basis set incompleteness error as well as for the domain error in the LMP2. Benchmark calculations are presented for 21 molecules and 16 chemical reactions. The results demonstrate that the local approximations have hardly any effect on the accuracy of the computed correlation energies and reaction energies, and the LMP2-F12 reaction energies agree within 0.1-0.2 kcal/mol with estimated MP2 basis set limits.

Modeling of fatigue crack induced nonlinear ultrasonics using a highly parallelized explicit local interaction simulation approach

Science.gov (United States)

Shen, Yanfeng; Cesnik, Carlos E. S.

2016-04-01

This paper presents a parallelized modeling technique for the efficient simulation of nonlinear ultrasonics introduced by the wave interaction with fatigue cracks. The elastodynamic wave equations with contact effects are formulated using an explicit Local Interaction Simulation Approach (LISA). The LISA formulation is extended to capture the contact-impact phenomena during the wave damage interaction based on the penalty method. A Coulomb friction model is integrated into the computation procedure to capture the stick-slip contact shear motion. The LISA procedure is coded using the Compute Unified Device Architecture (CUDA), which enables the highly parallelized supercomputing on powerful graphic cards. Both the explicit contact formulation and the parallel feature facilitates LISA's superb computational efficiency over the conventional finite element method (FEM). The theoretical formulations based on the penalty method is introduced and a guideline for the proper choice of the contact stiffness is given. The convergence behavior of the solution under various contact stiffness values is examined. A numerical benchmark problem is used to investigate the new LISA formulation and results are compared with a conventional contact finite element solution. Various nonlinear ultrasonic phenomena are successfully captured using this contact LISA formulation, including the generation of nonlinear higher harmonic responses. Nonlinear mode conversion of guided waves at fatigue cracks is also studied.

Chemical equilibrium models of interstellar gas clouds

International Nuclear Information System (INIS)

Freeman, A.

1982-10-01

This thesis contains work which helps towards our understanding of the chemical processes and astrophysical conditions in interstellar clouds, across the whole range of cloud types. The object of the exercise is to construct a mathematical model representing a large system of two-body chemical reactions in order to deduce astrophysical parameters and predict molecular abundances and chemical pathways. Comparison with observations shows that this type of model is valid but also indicates that our knowledge of some chemical reactions is incomplete. (author)

Predictive Validity of Explicit and Implicit Threat Overestimation in Contamination Fear

Science.gov (United States)

Green, Jennifer S.; Teachman, Bethany A.

2012-01-01

We examined the predictive validity of explicit and implicit measures of threat overestimation in relation to contamination-fear outcomes using structural equation modeling. Undergraduate students high in contamination fear (N = 56) completed explicit measures of contamination threat likelihood and severity, as well as looming vulnerability cognitions, in addition to an implicit measure of danger associations with potential contaminants. Participants also completed measures of contamination-fear symptoms, as well as subjective distress and avoidance during a behavioral avoidance task, and state looming vulnerability cognitions during an exposure task. The latent explicit (but not implicit) threat overestimation variable was a significant and unique predictor of contamination fear symptoms and self-reported affective and cognitive facets of contamination fear. On the contrary, the implicit (but not explicit) latent measure predicted behavioral avoidance (at the level of a trend). Results are discussed in terms of differential predictive validity of implicit versus explicit markers of threat processing and multiple fear response systems. PMID:24073390

A neurocomputational theory of how explicit learning bootstraps early procedural learning.

Science.gov (United States)

Paul, Erick J; Ashby, F Gregory

2013-01-01

It is widely accepted that human learning and memory is mediated by multiple memory systems that are each best suited to different requirements and demands. Within the domain of categorization, at least two systems are thought to facilitate learning: an explicit (declarative) system depending largely on the prefrontal cortex, and a procedural (non-declarative) system depending on the basal ganglia. Substantial evidence suggests that each system is optimally suited to learn particular categorization tasks. However, it remains unknown precisely how these systems interact to produce optimal learning and behavior. In order to investigate this issue, the present research evaluated the progression of learning through simulation of categorization tasks using COVIS, a well-known model of human category learning that includes both explicit and procedural learning systems. Specifically, the model's parameter space was thoroughly explored in procedurally learned categorization tasks across a variety of conditions and architectures to identify plausible interaction architectures. The simulation results support the hypothesis that one-way interaction between the systems occurs such that the explicit system "bootstraps" learning early on in the procedural system. Thus, the procedural system initially learns a suboptimal strategy employed by the explicit system and later refines its strategy. This bootstrapping could be from cortical-striatal projections that originate in premotor or motor regions of cortex, or possibly by the explicit system's control of motor responses through basal ganglia-mediated loops.

Higgs pair production in the MSSM with explicit CP violation

International Nuclear Information System (INIS)

Demir, D.A.

1999-07-01

In the minimal supersymmetric standard model with explicit CP violation, associated production of the lightest Higgs boson with heavier ones is analyzed. Due to explicit CP violation, the Higgs bosons are no longer CP eigenstates so that both of the heavy Higgs bosons contribute to the process. While the radiative corrections in the Higgs sector turn out to be quite important, the vertex radiative corrections remain small as in the CP conserving theory. (author)

Nonadiabatic dynamics of electron transfer in solution: Explicit and implicit solvent treatments that include multiple relaxation time scales

International Nuclear Information System (INIS)

Schwerdtfeger, Christine A.; Soudackov, Alexander V.; Hammes-Schiffer, Sharon

2014-01-01

The development of efficient theoretical methods for describing electron transfer (ET) reactions in condensed phases is important for a variety of chemical and biological applications. Previously, dynamical dielectric continuum theory was used to derive Langevin equations for a single collective solvent coordinate describing ET in a polar solvent. In this theory, the parameters are directly related to the physical properties of the system and can be determined from experimental data or explicit molecular dynamics simulations. Herein, we combine these Langevin equations with surface hopping nonadiabatic dynamics methods to calculate the rate constants for thermal ET reactions in polar solvents for a wide range of electronic couplings and reaction free energies. Comparison of explicit and implicit solvent calculations illustrates that the mapping from explicit to implicit solvent models is valid even for solvents exhibiting complex relaxation behavior with multiple relaxation time scales and a short-time inertial response. The rate constants calculated for implicit solvent models with a single solvent relaxation time scale corresponding to water, acetonitrile, and methanol agree well with analytical theories in the Golden rule and solvent-controlled regimes, as well as in the intermediate regime. The implicit solvent models with two relaxation time scales are in qualitative agreement with the analytical theories but quantitatively overestimate the rate constants compared to these theories. Analysis of these simulations elucidates the importance of multiple relaxation time scales and the inertial component of the solvent response, as well as potential shortcomings of the analytical theories based on single time scale solvent relaxation models. This implicit solvent approach will enable the simulation of a wide range of ET reactions via the stochastic dynamics of a single collective solvent coordinate with parameters that are relevant to experimentally accessible

A Model to Couple Flow, Thermal and Reactive Chemical Transport, and Geo-mechanics in Variably Saturated Media

Science.gov (United States)

Yeh, G. T.; Tsai, C. H.

2015-12-01

This paper presents the development of a THMC (thermal-hydrology-mechanics-chemistry) process model in variably saturated media. The governing equations for variably saturated flow and reactive chemical transport are obtained based on the mass conservation principle of species transport supplemented with Darcy's law, constraint of species concentration, equation of states, and constitutive law of K-S-P (Conductivity-Degree of Saturation-Capillary Pressure). The thermal transport equation is obtained based on the conservation of energy. The geo-mechanic displacement is obtained based on the assumption of equilibrium. Conventionally, these equations have been implicitly coupled via the calculations of secondary variables based on primary variables. The mechanisms of coupling have not been obvious. In this paper, governing equations are explicitly coupled for all primary variables. The coupling is accomplished via the storage coefficients, transporting velocities, and conduction-dispersion-diffusion coefficient tensor; one set each for every primary variable. With this new system of equations, the coupling mechanisms become clear. Physical interpretations of every term in the coupled equations will be discussed. Examples will be employed to demonstrate the intuition and superiority of these explicit coupling approaches. Keywords: Variably Saturated Flow, Thermal Transport, Geo-mechanics, Reactive Transport.

Predicting drought propagation within peat layers using a three dimensionally explicit voxel based model

Science.gov (United States)

Condro, A. A.; Pawitan, H.; Risdiyanto, I.

2018-05-01

Peatlands are very vulnerable to widespread fires during dry seasons, due to availability of aboveground fuel biomass on the surface and belowground fuel biomass on the sub-surface. Hence, understanding drought propagation occurring within peat layers is crucial with regards to disaster mitigation activities on peatlands. Using a three dimensionally explicit voxel-based model of peatland hydrology, this study predicted drought propagation time lags into sub-surface peat layers after drought events occurrence on the surface of about 1 month during La-Nina and 2.5 months during El-Nino. The study was carried out on a high-conservation-value area of oil palm plantation in West Kalimantan. Validity of the model was evaluated and its applicability for disaster mitigation was discussed. The animations of simulated voxels are available at: goo.gl/HDRMYN (El-Nino 2015 episode) and goo.gl/g1sXPl (La-Nina 2016 episode). The model is available at: goo.gl/RiuMQz.

An unified framework to integrate biotic, abiotic processes and human activities in spatially explicit models of agricultural landscapes

Directory of Open Access Journals (Sweden)

Fabrice eVinatier

2016-02-01

Full Text Available Recent concern over possible ways to sustain ecosystem services has triggered important research worldwide on ecosystem processes at the landscape scale. Understanding this complexity of landscape functioning calls for coupled and spatially-explicit modelling approaches. However, disciplinary boundaries have limited the number of multi-process studies at the landscape scale, and current progress in coupling processes at this scale often reveals strong imbalance between biotic and abiotic processes, depending on the core discipline of the modellers. We propose a spatially-explicit, unified conceptual framework that allows researchers from different fields to develop a shared view of agricultural landscapes. In particular,we distinguish landscape elements that are mobile in space and represent biotic or abiotic objects (for example water, fauna or flora populations, and elements that are immobile and represent fixed landscape elements with a given geometry (for example ditch section or plot. The shared representation of these elements allows setting common objects and spatio-temporal process boundaries that may otherwise differ between disciplines. We present guidelines and an assessment of the applicability of this framework to a virtual landscape system with realistic properties. This framework allows the complex system to be represented with a limited set of concepts but leaves the possibility to include current modelling strategies specific to biotic or abiotic disciplines. Future operational challenges include model design, space and time discretization, and the availability of both landscape modelling platforms and data.

Inferring the past and present connectivity across the range of a North American leaf beetle: combining ecological niche modeling and a geographically explicit model of coalescence.

Science.gov (United States)

Dellicour, Simon; Fearnley, Shannon; Lombal, Anicée; Heidl, Sarah; Dahlhoff, Elizabeth P; Rank, Nathan E; Mardulyn, Patrick

2014-08-01

The leaf beetle Chrysomela aeneicollis occurs across Western North America, either at high elevation or in small, isolated populations along the coast, and thus has a highly fragmented distribution. DNA sequence data (three loci) were collected from five regions across the species range. Population connectivity was examined using traditional ecological niche modeling, which suggested that gene flow could occur among regions now and in the past. We developed geographically explicit coalescence models of sequence evolution that incorporated a two-dimensional representation of the hypothesized ranges suggested by the niche-modeling estimates. We simulated sequence data according to these models and compared them to observed sequences to identify most probable scenarios regarding the migration history of C. aeneicollis. Our results disagreed with initial niche-modeling estimates by clearly rejecting recent connectivity among regions, and were instead most consistent with a long period of range fragmentation, extending well beyond the last glacial maximum. This application of geographically explicit models of coalescence has highlighted some limitations of the use of climatic variables for predicting the present and past range of a species and has explained aspects of the Pleistocene evolutionary history of a cold-adapted organism in Western North America. © 2014 The Author(s). Evolution © 2014 The Society for the Study of Evolution.

Coupling between solute transport and chemical reactions models

International Nuclear Information System (INIS)

Samper, J.; Ajora, C.

1993-01-01

During subsurface transport, reactive solutes are subject to a variety of hydrodynamic and chemical processes. The major hydrodynamic processes include advection and convection, dispersion and diffusion. The key chemical processes are complexation including hydrolysis and acid-base reactions, dissolution-precipitation, reduction-oxidation, adsorption and ion exchange. The combined effects of all these processes on solute transport must satisfy the principle of conservation of mass. The statement of conservation of mass for N mobile species leads to N partial differential equations. Traditional solute transport models often incorporate the effects of hydrodynamic processes rigorously but oversimplify chemical interactions among aqueous species. Sophisticated chemical equilibrium models, on the other hand, incorporate a variety of chemical processes but generally assume no-flow systems. In the past decade, coupled models accounting for complex hydrological and chemical processes, with varying degrees of sophistication, have been developed. The existing models of reactive transport employ two basic sets of equations. The transport of solutes is described by a set of partial differential equations, and the chemical processes, under the assumption of equilibrium, are described by a set of nonlinear algebraic equations. An important consideration in any approach is the choice of primary dependent variables. Most existing models cannot account for the complete set of chemical processes, cannot be easily extended to include mixed chemical equilibria and kinetics, and cannot handle practical two and three dimensional problems. The difficulties arise mainly from improper selection of the primary variables in the transport equations. (Author) 38 refs

Interactivity and Explicit Memory Formation of Consumer Undergraduate Male Students on Internet Environment

Directory of Open Access Journals (Sweden)

George Bedinelli Rossi

2016-01-01

Full Text Available ABSTRACT This research aims to integrate the theories of Explicit Memory and Interactivity, contributing to the theoretical development of both. We investigated whether the interactivity precedes the explicit consumer memory. Data collection was carried on by sending online questionnaire to 876 undergraduate male students, with a return of 453 valid questionnaires. Data were analyzed using Structural Equation Modeling of the constructs Explicit Memory and Interactivity. The analyzes indicate that interactivity increases explicit consumer memory, filling a theoretical gap of this concept about its effects. Moreover, it is a concept related to the future, not only to the past and to present, as shown by the classical definitions. As for explicit memory, its formation results from the individual's interactions with the environment, which was not explained by classical theories. The results indicated that interactivity and explicit memory are almost independent of each other, having low correlation or almost nil.

An Explicit Structural Model of Root Hair and Soil Interactions Parameterised by Synchrotron X-ray Computed Tomography.

Science.gov (United States)

Keyes, Samuel David; Zygalakis, Konstantinos C; Roose, Tiina

2017-12-01

The rhizosphere is a zone of fundamental importance for understanding the dynamics of nutrient acquisition by plant roots. The canonical difficulty of experimentally investigating the rhizosphere led long ago to the adoption of mathematical models, the most sophisticated of which now incorporate explicit representations of root hairs and rhizosphere soil. Mathematical upscaling regimes, such as homogenisation, offer the possibility of incorporating into larger-scale models the important mechanistic processes occurring at the rhizosphere scale. However, we lack concrete descriptions of all the features required to fully parameterise models at the rhizosphere scale. By combining synchrotron X-ray computed tomography (SRXCT) and a novel root growth assay, we derive a three-dimensional description of rhizosphere soil structure suitable for use in multi-scale modelling frameworks. We describe an approach to mitigate sub-optimal root hair detection via structural root hair growth modelling. The growth model is explicitly parameterised with SRXCT data and simulates three-dimensional root hair ideotypes in silico, which are suitable for both ideotypic analysis and parameterisation of 3D geometry in mathematical models. The study considers different hypothetical conditions governing root hair interactions with soil matrices, with their respective effects on hair morphology being compared between idealised and image-derived soil/root geometries. The studies in idealised geometries suggest that packing arrangement of soil affects hair tortuosity more than the particle diameter. Results in field-derived soil suggest that hair access to poorly mobile nutrients is particularly sensitive to the physical interaction between the growing hairs and the phase of the soil in which soil water is present (i.e. the hydrated textural phase). The general trends in fluid-coincident hair length with distance from the root, and their dependence on hair/soil interaction mechanisms, are

The explicit treatment of model uncertainties in the presence of aleatory and epistemic parameter uncertainties in risk and reliability analysis

International Nuclear Information System (INIS)

Ahn, Kwang Il; Yang, Joon Eon

2003-01-01

In the risk and reliability analysis of complex technological systems, the primary concern of formal uncertainty analysis is to understand why uncertainties arise, and to evaluate how they impact the results of the analysis. In recent times, many of the uncertainty analyses have focused on parameters of the risk and reliability analysis models, whose values are uncertain in an aleatory or an epistemic way. As the field of parametric uncertainty analysis matures, however, more attention is being paid to the explicit treatment of uncertainties that are addressed in the predictive model itself as well as the accuracy of the predictive model. The essential steps for evaluating impacts of these model uncertainties in the presence of parameter uncertainties are to determine rigorously various sources of uncertainties to be addressed in an underlying model itself and in turn model parameters, based on our state-of-knowledge and relevant evidence. Answering clearly the question of how to characterize and treat explicitly the forgoing different sources of uncertainty is particularly important for practical aspects such as risk and reliability optimization of systems as well as more transparent risk information and decision-making under various uncertainties. The main purpose of this paper is to provide practical guidance for quantitatively treating various model uncertainties that would often be encountered in the risk and reliability modeling process of complex technological systems

The Importance of Representing Certain Key Vegetation Canopy Processes Explicitly in a Land Surface Model

Science.gov (United States)

Napoly, A.; Boone, A. A.; Martin, E.; Samuelsson, P.

2015-12-01

Land surface models are moving to more detailed vegetation canopy descriptions in order to better represent certain key processes, such as Carbon dynamics and snowpack evolution. Since such models are usually applied within coupled numerical weather prediction or spatially distributed hydrological models, these improvements must strike a balance between computational cost and complexity. The consequences of simplified or composite canopy approaches can be manifested in terms of increased errors with respect to soil temperatures, estimates of the diurnal cycle of the turbulent fluxes or snow canopy interception and melt. Vegetated areas and particularly forests are modeled in a quite simplified manner in the ISBA land surface model. However, continuous developments of surface processes now require a more accurate description of the canopy. A new version of the the model now includes a multi energy balance (MEB) option to explicitly represent the canopy and the forest floor. It will be shown that certain newly included processes such as the shading effect of the vegetation, the explicit heat capacity of the canopy, and the insulating effect of the forest floor turn out to be essential. A detailed study has been done for four French forested sites. It was found that the MEB option significantly improves the ground heat flux (RMSE decrease from 50W/m2 to 10W/m2 on average) and soil temperatures when compared against measurements. Also the sensible heat flux calculation was improved primarily owing to a better phasing with the solar insulation owing to a lower vegetation heat capacity. However, the total latent heat flux is less modified compared to the classical ISBA simulation since it is more related to water uptake and the formulation of the stomatal resistance (which are unchanged). Next, a benchmark over 40 Fluxnet sites (116 cumulated years) was performed and compared with results from the default composite soil-vegetation version of ISBA. The results show

A Neurocomputational Theory of how Explicit Learning Bootstraps Early Procedural Learning

Directory of Open Access Journals (Sweden)

Erick Joseph Paul

2013-12-01

Full Text Available It is widely accepted that human learning and memory is mediated by multiple memory systems that are each best suited to different requirements and demands. Within the domain of categorization, at least two systems are thought to facilitate learning: an explicit (declarative system depending largely on the prefrontal cortex, and a procedural (non-declarative system depending on the basal ganglia. Substantial evidence suggests that each system is optimally suited to learn particular categorization tasks. However, it remains unknown precisely how these systems interact to produce optimal learning and behavior. In order to investigate this issue, the present research evaluated the progression of learning through simulation of categorization tasks using COVIS, a well-known model of human category learning that includes both explicit and procedural learning systems. Specifically, the model's parameter space was thoroughly explored in procedurally learned categorization tasks across a variety of conditions and architectures to identify plausible interaction architectures. The simulation results support the hypothesis that one-way interaction between the systems occurs such that the explicit system "bootstraps" learning early on in the procedural system. Thus, the procedural system initially learns a suboptimal strategy employed by the explicit system and later refines its strategy. This bootstrapping could be from cortical-striatal projections that originate in premotor or motor regions of cortex, or possibly by the explicit system’s control of motor responses through basal ganglia-mediated loops.

Explicit Solution of Reinsurance-Investment Problem for an Insurer with Dynamic Income under Vasicek Model

Directory of Open Access Journals (Sweden)

De-Lei Sheng

2016-01-01

Full Text Available Unlike traditionally used reserves models, this paper focuses on a reserve process with dynamic income to study the reinsurance-investment problem for an insurer under Vasicek stochastic interest rate model. The insurer’s dynamic income is given by the remainder after a dynamic reward budget being subtracted from the insurer’s net premium which is calculated according to expected premium principle. Applying stochastic control technique, a Hamilton-Jacobi-Bellman equation is established and the explicit solution is obtained under the objective of maximizing the insurer’s power utility of terminal wealth. Some economic interpretations of the obtained results are explained in detail. In addition, numerical analysis and several graphics are given to illustrate our results more meticulous.

Mathematical modeling a chemical engineer's perspective

CERN Document Server

Rutherford, Aris

1999-01-01

Mathematical modeling is the art and craft of building a system of equations that is both sufficiently complex to do justice to physical reality and sufficiently simple to give real insight into the situation. Mathematical Modeling: A Chemical Engineer's Perspective provides an elementary introduction to the craft by one of the century's most distinguished practitioners.Though the book is written from a chemical engineering viewpoint, the principles and pitfalls are common to all mathematical modeling of physical systems. Seventeen of the author's frequently cited papers are reprinted to illus

Engineered Barrier System: Physical and Chemical Environment Model

International Nuclear Information System (INIS)

Jolley, D. M.; Jarek, R.; Mariner, P.

2004-01-01

The conceptual and predictive models documented in this Engineered Barrier System: Physical and Chemical Environment Model report describe the evolution of the physical and chemical conditions within the waste emplacement drifts of the repository. The modeling approaches and model output data will be used in the total system performance assessment (TSPA-LA) to assess the performance of the engineered barrier system and the waste form. These models evaluate the range of potential water compositions within the emplacement drifts, resulting from the interaction of introduced materials and minerals in dust with water seeping into the drifts and with aqueous solutions forming by deliquescence of dust (as influenced by atmospheric conditions), and from thermal-hydrological-chemical (THC) processes in the drift. These models also consider the uncertainty and variability in water chemistry inside the drift and the compositions of introduced materials within the drift. This report develops and documents a set of process- and abstraction-level models that constitute the engineered barrier system: physical and chemical environment model. Where possible, these models use information directly from other process model reports as input, which promotes integration among process models used for total system performance assessment. Specific tasks and activities of modeling the physical and chemical environment are included in the technical work plan ''Technical Work Plan for: In-Drift Geochemistry Modeling'' (BSC 2004 [DIRS 166519]). As described in the technical work plan, the development of this report is coordinated with the development of other engineered barrier system analysis model reports

Explicit learning in Act-R

NARCIS (Netherlands)

Taatgen, N.A.; Schmid, U; Krems, J; Wysotzky, F

1999-01-01

A popular distinction in the learning literature is the distinction between implicit and explicit learning. Although many studies elaborate on the nature of implicit learning, little attention is left for explicit learning. The unintentional aspect of implicit learning corresponds well to the

Implicit, explicit and speculative knowledge

NARCIS (Netherlands)

van Ditmarsch, H.; French, T.; Velázquez-Quesada, F.R.; Wáng, Y.N.

We compare different epistemic notions in the presence of awareness of propositional variables: the logic of implicit knowledge (in which explicit knowledge is definable), the logic of explicit knowledge, and the logic of speculative knowledge. Speculative knowledge is a novel epistemic notion that

Explicit Interaction

DEFF Research Database (Denmark)

Löwgren, Jonas; Eriksen, Mette Agger; Linde, Per

2006-01-01

We report an ongoing study of palpable computing to support surgical rehabilitation, in the general field of interaction design for ubiquitous computing. Through explorative design, fieldwork and participatory design techniques, we explore the design principle of explicit interaction as an interp...

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

Science.gov (United States)

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

2017-09-01

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

Charged patchy particle models in explicit salt: Ion distributions, electrostatic potentials, and effective interactions.

Science.gov (United States)

Yigit, Cemil; Heyda, Jan; Dzubiella, Joachim

2015-08-14

We introduce a set of charged patchy particle models (CPPMs) in order to systematically study the influence of electrostatic charge patchiness and multipolarity on macromolecular interactions by means of implicit-solvent, explicit-ion Langevin dynamics simulations employing the Gromacs software. We consider well-defined zero-, one-, and two-patched spherical globules each of the same net charge and (nanometer) size which are composed of discrete atoms. The studied mono- and multipole moments of the CPPMs are comparable to those of globular proteins with similar size. We first characterize ion distributions and electrostatic potentials around a single CPPM. Although angle-resolved radial distribution functions reveal the expected local accumulation and depletion of counter- and co-ions around the patches, respectively, the orientation-averaged electrostatic potential shows only a small variation among the various CPPMs due to space charge cancellations. Furthermore, we study the orientation-averaged potential of mean force (PMF), the number of accumulated ions on the patches, as well as the CPPM orientations along the center-to-center distance of a pair of CPPMs. We compare the PMFs to the classical Derjaguin-Verwey-Landau-Overbeek theory and previously introduced orientation-averaged Debye-Hückel pair potentials including dipolar interactions. Our simulations confirm the adequacy of the theories in their respective regimes of validity, while low salt concentrations and large multipolar interactions remain a challenge for tractable theoretical descriptions.

Pre-service teachers' implicit and explicit attitudes toward obesity influence their judgments of students

NARCIS (Netherlands)

Glock, S.; Oude Groote Beverborg, A.; Müller, B.C.N.

2016-01-01

Obese children experience disadvantages in school and discrimination from their teachers. Teachers' implicit and explicit attitudes have been identified as contributing to these disadvantages. Drawing on dual process models, we investigated the nature of pre-service teachers' implicit and explicit

Pre-service teachers’ implicit and explicit attitudes toward obesity influence their judgments of students

NARCIS (Netherlands)

Glock, Sabine; Oude Groote Beverborg, Arnoud; Müller, Barbara C.N.

2016-01-01

Obese children experience disadvantages in school and discrimination from their teachers. Teachers’ implicit and explicit attitudes have been identified as contributing to these disadvantages. Drawing on dual process models, we investigated the nature of pre-service teachers’ implicit and explicit

Fate modelling of chemical compounds with incomplete data sets

DEFF Research Database (Denmark)

Birkved, Morten; Heijungs, Reinout

2011-01-01

Impact assessment of chemical compounds in Life Cycle Impact Assessment (LCIA) and Environmental Risk Assessment (ERA) requires a vast amount of data on the properties of the chemical compounds being assessed. These data are used in multi-media fate and exposure models, to calculate risk levels...... in an approximate way. The idea is that not all data needed in a multi-media fate and exposure model are completely independent and equally important, but that there are physical-chemical and biological relationships between sets of chemical properties. A statistical model is constructed to underpin this assumption...... and other indicators. ERA typically addresses one specific chemical, but in an LCIA, the number of chemicals encountered may be quite high, up to hundreds or thousands. This study explores the development of meta-models, which are supposed to reflect the “true”multi-media fate and exposure model...

Engineered Barrier System: Physical and Chemical Environment Model

Energy Technology Data Exchange (ETDEWEB)

D. M. Jolley; R. Jarek; P. Mariner

2004-02-09

The conceptual and predictive models documented in this Engineered Barrier System: Physical and Chemical Environment Model report describe the evolution of the physical and chemical conditions within the waste emplacement drifts of the repository. The modeling approaches and model output data will be used in the total system performance assessment (TSPA-LA) to assess the performance of the engineered barrier system and the waste form. These models evaluate the range of potential water compositions within the emplacement drifts, resulting from the interaction of introduced materials and minerals in dust with water seeping into the drifts and with aqueous solutions forming by deliquescence of dust (as influenced by atmospheric conditions), and from thermal-hydrological-chemical (THC) processes in the drift. These models also consider the uncertainty and variability in water chemistry inside the drift and the compositions of introduced materials within the drift. This report develops and documents a set of process- and abstraction-level models that constitute the engineered barrier system: physical and chemical environment model. Where possible, these models use information directly from other process model reports as input, which promotes integration among process models used for total system performance assessment. Specific tasks and activities of modeling the physical and chemical environment are included in the technical work plan ''Technical Work Plan for: In-Drift Geochemistry Modeling'' (BSC 2004 [DIRS 166519]). As described in the technical work plan, the development of this report is coordinated with the development of other engineered barrier system analysis model reports.

Explicit equilibria in a kinetic model of gambling

Science.gov (United States)

Bassetti, F.; Toscani, G.

2010-06-01

We introduce and discuss a nonlinear kinetic equation of Boltzmann type which describes the evolution of wealth in a pure gambling process, where the entire sum of wealths of two agents is up for gambling, and randomly shared between the agents. For this equation the analytical form of the steady states is found for various realizations of the random fraction of the sum which is shared to the agents. Among others, the exponential distribution appears as steady state in case of a uniformly distributed random fraction, while Gamma distribution appears for a random fraction which is Beta distributed. The case in which the gambling game is only conservative-in-the-mean is shown to lead to an explicit heavy tailed distribution.

Three Dimensional Explicit Model for Cometary Tail Ions Interactions with Solar Wind

Science.gov (United States)

Al Bermani, M. J. F.; Alhamed, S. A.; Khalaf, S. Z.; Ali, H. Sh.; Selman, A. A.

2009-06-01

The different interactions between cometary tail and solar wind ions are studied in the present paper based on three-dimensional Lax explicit method. The model used in this research is based on the continuity equations describing the cometary tail-solar wind interactions. Three dimensional system was considered in this paper. Simulation of the physical system was achieved using computer code written using Matlab 7.0. The parameters studied here assumed Halley comet type and include the particle density rho, the particles velocity v, the magnetic field strength B, dynamic pressure p and internal energy E. The results of the present research showed that the interaction near the cometary nucleus is mainly affected by the new ions added to the plasma of the solar wind, which increases the average molecular weight and result in many unique characteristics of the cometary tail. These characteristics were explained in the presence of the IMF.

Explicit chiral symmetry breaking in Gross-Neveu type models

Energy Technology Data Exchange (ETDEWEB)

Boehmer, Christian

2011-07-25

This thesis is devoted to the study of a 1+1-dimensional, fermionic quantum field theory with Lagrangian L= anti {psi}i{gamma}{sup {mu}}{partial_derivative}{sub {mu}}{psi}-m{sub 0} anti {psi}{psi}+(g{sup 2})/(2)(anti {psi}{psi}){sup 2}+(G{sup 2})/(2)(anti {psi}i{gamma}{sub 5}{psi}){sup 2} in the limit of an infinite number of flavors, using semiclassical methods. The main goal of the present work was to see what changes if we allow for explicit chiral symmetry breaking, either by a bare mass term, or a splitting of the scalar and pseudo-scalar coupling constants, or both. In the first case, this becomes the massive NJL{sub 2} model. In the 2nd and 3rd cases we are dealing with a model largely unexplored so far. The first half of this thesis deals with the massive NJL{sub 2} model. Before attacking the phase diagram, it was necessary to determine the baryons of the model. We have carried out full numerical Hartree-Fock calculations including the Dirac sea. The most important result is the first complete phase diagram of the massive NJL{sub 2} model in ({mu},T,{gamma}) space, where {gamma} arises from m{sub 0} through mass renormalization. In the 2nd half of the thesis we have studied a generalization of the massless NJL{sub 2} model with two different (scalar and pseudoscalar) coupling constants, first in the massless version. Renormalization of the 2 coupling constants leads to the usual dynamical mass by dynamical transmutation, but in addition to a novel {xi} parameter interpreted as chiral quenching parameter. As far as baryon structure is concerned, the most interesting result is the fact that the new baryons interpolate between the kink of the GN model and the massless baryon of the NJL{sub 2} model, always carrying fractional baryon number 1/2. The phase diagram of the massless model with 2 coupling constants has again been determined numerically. At zero temperature we have also investigated the massive, generalized GN model with 3 parameters. It is well

Explicit chiral symmetry breaking in Gross-Neveu type models

International Nuclear Information System (INIS)

Boehmer, Christian

2011-01-01

This thesis is devoted to the study of a 1+1-dimensional, fermionic quantum field theory with Lagrangian L= anti ψiγ μ ∂ μ ψ-m 0 anti ψψ+(g 2 )/(2)(anti ψψ) 2 +(G 2 )/(2)(anti ψiγ 5 ψ) 2 in the limit of an infinite number of flavors, using semiclassical methods. The main goal of the present work was to see what changes if we allow for explicit chiral symmetry breaking, either by a bare mass term, or a splitting of the scalar and pseudo-scalar coupling constants, or both. In the first case, this becomes the massive NJL 2 model. In the 2nd and 3rd cases we are dealing with a model largely unexplored so far. The first half of this thesis deals with the massive NJL 2 model. Before attacking the phase diagram, it was necessary to determine the baryons of the model. We have carried out full numerical Hartree-Fock calculations including the Dirac sea. The most important result is the first complete phase diagram of the massive NJL 2 model in (μ,T,γ) space, where γ arises from m 0 through mass renormalization. In the 2nd half of the thesis we have studied a generalization of the massless NJL 2 model with two different (scalar and pseudoscalar) coupling constants, first in the massless version. Renormalization of the 2 coupling constants leads to the usual dynamical mass by dynamical transmutation, but in addition to a novel ξ parameter interpreted as chiral quenching parameter. As far as baryon structure is concerned, the most interesting result is the fact that the new baryons interpolate between the kink of the GN model and the massless baryon of the NJL 2 model, always carrying fractional baryon number 1/2. The phase diagram of the massless model with 2 coupling constants has again been determined numerically. At zero temperature we have also investigated the massive, generalized GN model with 3 parameters. It is well-known that the massless NJL 2 model can be solved analytically. The same is true for the GN model, be it massless or massive. Here, the

Generalized Heteroskedasticity ACF for Moving Average Models in Explicit Forms

Directory of Open Access Journals (Sweden)

Samir Khaled Safi

2014-02-01

Full Text Available Normal 0 false false false MicrosoftInternetExplorer4 The autocorrelation function (ACF measures the correlation between observations at different   distances apart. We derive explicit equations for generalized heteroskedasticity ACF for moving average of order q, MA(q. We consider two cases: Firstly: when the disturbance term follow the general covariance matrix structure Cov(wi, wj=S with si,j ¹ 0 " i¹j . Secondly: when the diagonal elements of S are not all identical but sij = 0 " i¹j, i.e. S=diag(s11, s22,…,stt. The forms of the explicit equations depend essentially on the moving average coefficients and covariance structure of the disturbance terms.   /* Style Definitions */ table.MsoNormalTable {mso-style-name:"جدول عادي"; mso-tstyle-rowband-size:0; mso-tstyle-colband-size:0; mso-style-noshow:yes; mso-style-parent:""; mso-padding-alt:0cm 5.4pt 0cm 5.4pt; mso-para-margin:0cm; mso-para-margin-bottom:.0001pt; mso-pagination:widow-orphan; font-size:10.0pt; font-family:"Times New Roman"; mso-ansi-language:#0400; mso-fareast-language:#0400; mso-bidi-language:#0400;}

Explicit/multi-parametric model predictive control (MPC) of linear discrete-time systems by dynamic and multi-parametric programming

KAUST Repository

Kouramas, K.I.

2011-08-01

This work presents a new algorithm for solving the explicit/multi- parametric model predictive control (or mp-MPC) problem for linear, time-invariant discrete-time systems, based on dynamic programming and multi-parametric programming techniques. The algorithm features two key steps: (i) a dynamic programming step, in which the mp-MPC problem is decomposed into a set of smaller subproblems in which only the current control, state variables, and constraints are considered, and (ii) a multi-parametric programming step, in which each subproblem is solved as a convex multi-parametric programming problem, to derive the control variables as an explicit function of the states. The key feature of the proposed method is that it overcomes potential limitations of previous methods for solving multi-parametric programming problems with dynamic programming, such as the need for global optimization for each subproblem of the dynamic programming step. © 2011 Elsevier Ltd. All rights reserved.

The application of chemical leasing business models in Mexico.

Science.gov (United States)

Schwager, Petra; Moser, Frank

2006-03-01

To better address the requirements of the changing multilateral order, the United Nations Industrial Development Organization (UNIDO) Cleaner Production Programme, in 2004, developed the new Sustainable Industrial Resource Management (SIRM) approach. This approach is in accordance with the principles decided at the United Nations Conference on Environment and Development (UNCED) in Rio de Janeiro, Brazil in 1992. Unlike the traditional approaches to environmental management, the SIRM concept captures the idea of achieving sustainable industrial development through the implementation of circular material and energy flows in the entire production chain and reduction of the amount of material and energy used with greater efficiency solutions. The SIRM approach seeks to develop new models to encourage a shift from selling products to supplying services, modifying, in this manner, the supplier/user relationship and resulting in a win-win situation for the economy and the environment. Chemical Leasing represents such a new service-oriented business model and is currently being promoted by UNIDO's Cleaner Production Programme. MAIN FEATURES. One of the potential approaches to address the problems related to ineffective use and over-consumption of chemicals is the development and implementation of Chemical Leasing business models. These provide concrete solutions to the effective management of chemicals and on the ways negative releases to the environment can be reduced. The Chemical Leasing approach is a strategy that addresses the obligations of the changing international chemicals policy by focusing on a more service-oriented strategy. Mexico is one of the countries that were selected for the implementation of UNIDO's demonstration project to promote Chemical Leasing models in the country. The target sector of this project is the chemical industry, which is expected to shift their traditional business concept towards a more service and value-added approach. This is

Galactic chemical evolution in hierarchical formation models

Science.gov (United States)

Arrigoni, Matias

2010-10-01

The chemical properties and abundance ratios of galaxies provide important information about their formation histories. Galactic chemical evolution has been modelled in detail within the monolithic collapse scenario. These models have successfully described the abundance distributions in our Galaxy and other spiral discs, as well as the trends of metallicity and abundance ratios observed in early-type galaxies. In the last three decades, however, the paradigm of hierarchical assembly in a Cold Dark Matter (CDM) cosmology has revised the picture of how structure in the Universe forms and evolves. In this scenario, galaxies form when gas radiatively cools and condenses inside dark matter haloes, which themselves follow dissipationless gravitational collapse. The CDM picture has been successful at predicting many observed properties of galaxies (for example, the luminosity and stellar mass function of galaxies, color-magnitude or star formation rate vs. stellar mass distributions, relative numbers of early and late-type galaxies, gas fractions and size distributions of spiral galaxies, and the global star formation history), though many potential problems and open questions remain. It is therefore interesting to see whether chemical evolution models, when implemented within this modern cosmological context, are able to correctly predict the observed chemical properties of galaxies. With the advent of more powerfull telescopes and detectors, precise observations of chemical abundances and abundance ratios in various phases (stellar, ISM, ICM) offer the opportunity to obtain strong constraints on galaxy formation histories and the physics that shapes them. However, in order to take advantage of these observations, it is necessary to implement detailed modeling of chemical evolution into a modern cosmological model of hierarchical assembly.

Modelling Students' Visualisation of Chemical Reaction

Science.gov (United States)

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

2017-01-01

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

A spatially explicit model for an Allee effect: why wolves recolonize so slowly in Greater Yellowstone.

Science.gov (United States)

Hurford, Amy; Hebblewhite, Mark; Lewis, Mark A

2006-11-01

A reduced probability of finding mates at low densities is a frequently hypothesized mechanism for a component Allee effect. At low densities dispersers are less likely to find mates and establish new breeding units. However, many mathematical models for an Allee effect do not make a distinction between breeding group establishment and subsequent population growth. Our objective is to derive a spatially explicit mathematical model, where dispersers have a reduced probability of finding mates at low densities, and parameterize the model for wolf recolonization in the Greater Yellowstone Ecosystem (GYE). In this model, only the probability of establishing new breeding units is influenced by the reduced probability of finding mates at low densities. We analytically and numerically solve the model to determine the effect of a decreased probability in finding mates at low densities on population spread rate and density. Our results suggest that a reduced probability of finding mates at low densities may slow recolonization rate.

Tacit to explicit knowledge conversion.

Science.gov (United States)

Cairó Battistutti, Osvaldo; Bork, Dominik

2017-11-01

The ability to create, use and transfer knowledge may allow the creation or improvement of new products or services. But knowledge is often tacit: It lives in the minds of individuals, and therefore, it is difficult to transfer it to another person by means of the written word or verbal expression. This paper addresses this important problem by introducing a methodology, consisting of a four-step process that facilitates tacit to explicit knowledge conversion. The methodology utilizes conceptual modeling, thus enabling understanding and reasoning through visual knowledge representation. This implies the possibility of understanding concepts and ideas, visualized through conceptual models, without using linguistic or algebraic means. The proposed methodology is conducted in a metamodel-based tool environment whose aim is efficient application and ease of use.

Design and application of a technologically explicit hybrid energy-economy policy model with micro and macro economic dynamics

Science.gov (United States)

Bataille, Christopher G. F.

2005-11-01

Are further energy efficiency gains, or more recently greenhouse gas reductions, expensive or cheap? Analysts provide conflicting advice to policy makers based on divergent modelling perspectives, a 'top-down/bottom-up debate' in which economists use equation based models that equilibrate markets by maximizing consumer welfare, and technologists use technology simulation models that minimize the financial cost of providing energy services. This thesis summarizes a long term research project to find a middle ground between these two positions that is more useful to policy makers. Starting with the individual components of a behaviourally realistic and technologically explicit simulation model (ISTUM---Inter Sectoral Technology Use Model), or "hybrid", the individual sectors of the economy are linked using a framework of micro and macro economic feedbacks. These feedbacks are taken from the economic theory that informs the computable general equilibrium (CGE) family of models. Speaking in the languages of both economists and engineers, the resulting "physical" equilibrium model of Canada (CIMS---Canadian Integrated Modeling System), equilibrates energy and end-product markets, including imports and exports, for seven regions and 15 economic sectors, including primary industry, manufacturing, transportation, commerce, residences, governmental infrastructure and the energy supply sectors. Several different policy experiments demonstrate the value-added of the model and how its results compare to top-down and bottom-up practice. In general, the results show that technical adjustments make up about half the response to simulated energy policy, and macroeconomic demand adjustments the other half. Induced technical adjustments predominate with minor policies, while the importance of macroeconomic demand adjustment increases with the strength of the policy. Results are also shown for an experiment to derive estimates of future elasticity of substitution (ESUB) and

Chemical transport in a fissured rock: verification of a numerical model

International Nuclear Information System (INIS)

Rasmuson, A.; Narasimham, T.N.; Neretnieks.

1982-01-01

Due to the very long-term, high toxicity of some nuclear waste products, models are required to predict, in certain cases, the spatial and temporal distribution of chemical concentration less than 0.001% of the concentration released from the repository. A numerical model, TRUMP, which solves the advective diffusion equation in general three dimensions, with or without decay and source term has been verified. The method is based on an integrated finite difference approach. The studies show that as long as the magnitude of advectance is equal to or less than that of conductance for the closed surface bonding any volume element in the region (that is, numerical Peclet number -3 % or less. The realistic input parameters used in the sample calculations suggest that such a range of Peclet numbers is indeed likely to characterize deep groundwater systems in granitic and ancient argillaceous systems. A sensitivity analysis based on the errors in prediction introduced due to uncertainties in input parameters are likely to be larger than the computational inaccuracies introduced by the numerical model. Currently, a disadvantage in the TRUMP model is that the iterative method of solving the set of simultaneous equations is rather slow when time constants vary widely over the flow region. Although the iterative solution may be very desirable for large three-dimensional problems in order to minimize computer storage, it seems desirable to use a direct solver technique in conjunction with the mixed explicit-implicit approach whenever possible. Work in this direction is in progress

Modeling chemical kinetics graphically

NARCIS (Netherlands)

Heck, A.

2012-01-01

In literature on chemistry education it has often been suggested that students, at high school level and beyond, can benefit in their studies of chemical kinetics from computer supported activities. Use of system dynamics modeling software is one of the suggested quantitative approaches that could

A mesoscale chemical transport model (MEDIUM) nested in a global chemical transport model (MEDIANTE)

Energy Technology Data Exchange (ETDEWEB)

Claveau, J; Ramaroson, R [Office National d` Etudes et de Recherches Aerospatiales (ONERA), 92 - Chatillon (France)

1998-12-31

The lower stratosphere and upper troposphere (UT-LS) are frequently subject to mesoscale or local scale exchange of air masses occurring along discontinuities. This exchange (e.g. downward) can constitute one of the most important source of ozone from the stratosphere down to the middle troposphere where strong mixing dilutes the air mass and competing the non-linear chemistry. The distribution of the chemical species in the troposphere and the lower stratosphere depends upon various source emissions, e.g. from polluted boundary layer or from aircraft emissions. Global models, as well as chemical transport models describe the climatological state of the atmosphere and are not able to describe correctly the stratosphere and troposphere exchange. Mesoscale models go further in the description of smaller scales and can reasonably include a rather detailed chemistry. They can be used to assess the budget of NO{sub x} from aircraft emissions in a mesoscale domain. (author) 4 refs.

A mesoscale chemical transport model (MEDIUM) nested in a global chemical transport model (MEDIANTE)

Energy Technology Data Exchange (ETDEWEB)

Claveau, J.; Ramaroson, R. [Office National d`Etudes et de Recherches Aerospatiales (ONERA), 92 - Chatillon (France)

1997-12-31

The lower stratosphere and upper troposphere (UT-LS) are frequently subject to mesoscale or local scale exchange of air masses occurring along discontinuities. This exchange (e.g. downward) can constitute one of the most important source of ozone from the stratosphere down to the middle troposphere where strong mixing dilutes the air mass and competing the non-linear chemistry. The distribution of the chemical species in the troposphere and the lower stratosphere depends upon various source emissions, e.g. from polluted boundary layer or from aircraft emissions. Global models, as well as chemical transport models describe the climatological state of the atmosphere and are not able to describe correctly the stratosphere and troposphere exchange. Mesoscale models go further in the description of smaller scales and can reasonably include a rather detailed chemistry. They can be used to assess the budget of NO{sub x} from aircraft emissions in a mesoscale domain. (author) 4 refs.

Pre-Service Teachers' Implicit and Explicit Attitudes toward Obesity Influence Their Judgments of Students

Science.gov (United States)

Glock, Sabine; Beverborg, Arnoud Oude Groote; Müller, Barbara C. N.

2016-01-01

Obese children experience disadvantages in school and discrimination from their teachers. Teachers' implicit and explicit attitudes have been identified as contributing to these disadvantages. Drawing on dual process models, we investigated the nature of pre-service teachers' implicit and explicit attitudes, their motivation to respond without…

Numerical study on two-point contact by an explicit integration finite element method : A contribution to the modeling of flange squeal

NARCIS (Netherlands)

Yang, Z.; Li, Z.; Dollevoet, R.P.B.J.; Tournay, H; Grassie, S

2015-01-01

The precise mechanism which activates squeal, especially flange squeal has not been fully explained. The complex non-Hertzian contact and the broad-band high frequency feature bring great challenges to the modelling work of flange squeal. In this paper, an explicit integration finite element method

Human Mobility Patterns and Cholera Epidemics: a Spatially Explicit Modeling Approach

Science.gov (United States)

Mari, L.; Bertuzzo, E.; Righetto, L.; Casagrandi, R.; Gatto, M.; Rodriguez-Iturbe, I.; Rinaldo, A.

2010-12-01

Cholera is an acute enteric disease caused by the ingestion of water or food contaminated by the bacterium Vibrio cholerae. Although most infected individuals do not develop severe symptoms, their stool may contain huge quantities of V.~cholerae cells. Therefore, while traveling or commuting, asymptomatic carriers can be responsible for the long-range dissemination of the disease. As a consequence, human mobility is an alternative and efficient driver for the spread of cholera, whose primary propagation pathway is hydrological transport through river networks. We present a multi-layer network model that accounts for the interplay between epidemiological dynamics, hydrological transport and long-distance dissemination of V.~cholerae due to human movement. In particular, building on top of state-of-the-art spatially explicit models for cholera spread through surface waters, we describe human movement and its effects on the propagation of the disease by means of a gravity-model approach borrowed from transportation theory. Gravity-like contact processes have been widely used in epidemiology, because they can satisfactorily depict human movement when data on actual mobility patterns are not available. We test our model against epidemiological data recorded during the cholera outbreak occurred in the KwaZulu-Natal province of South Africa during years 2000--2001. We show that human mobility does actually play an important role in the formation of the spatiotemporal patterns of cholera epidemics. In particular, long-range human movement may determine inter-catchment dissemination of V.~cholerae cells, thus in turn explaining the emergence of epidemic patterns that cannot be produced by hydrological transport alone. We also show that particular attention has to be devoted to study how heterogeneously distributed drinking water supplies and sanitation conditions may affect cholera transmission.

Chemical model reduction under uncertainty

KAUST Repository

Najm, Habib; Galassi, R. Malpica; Valorani, M.

2016-01-01

We outline a strategy for chemical kinetic model reduction under uncertainty. We present highlights of our existing deterministic model reduction strategy, and describe the extension of the formulation to include parametric uncertainty in the detailed mechanism. We discuss the utility of this construction, as applied to hydrocarbon fuel-air kinetics, and the associated use of uncertainty-aware measures of error between predictions from detailed and simplified models.

Chemical model reduction under uncertainty

KAUST Repository

Najm, Habib

2016-01-05

We outline a strategy for chemical kinetic model reduction under uncertainty. We present highlights of our existing deterministic model reduction strategy, and describe the extension of the formulation to include parametric uncertainty in the detailed mechanism. We discuss the utility of this construction, as applied to hydrocarbon fuel-air kinetics, and the associated use of uncertainty-aware measures of error between predictions from detailed and simplified models.

The Impact of Modeling Assumptions in Galactic Chemical Evolution Models

Science.gov (United States)

Côté, Benoit; O'Shea, Brian W.; Ritter, Christian; Herwig, Falk; Venn, Kim A.

2017-02-01

We use the OMEGA galactic chemical evolution code to investigate how the assumptions used for the treatment of galactic inflows and outflows impact numerical predictions. The goal is to determine how our capacity to reproduce the chemical evolution trends of a galaxy is affected by the choice of implementation used to include those physical processes. In pursuit of this goal, we experiment with three different prescriptions for galactic inflows and outflows and use OMEGA within a Markov Chain Monte Carlo code to recover the set of input parameters that best reproduces the chemical evolution of nine elements in the dwarf spheroidal galaxy Sculptor. This provides a consistent framework for comparing the best-fit solutions generated by our different models. Despite their different degrees of intended physical realism, we found that all three prescriptions can reproduce in an almost identical way the stellar abundance trends observed in Sculptor. This result supports the similar conclusions originally claimed by Romano & Starkenburg for Sculptor. While the three models have the same capacity to fit the data, the best values recovered for the parameters controlling the number of SNe Ia and the strength of galactic outflows, are substantially different and in fact mutually exclusive from one model to another. For the purpose of understanding how a galaxy evolves, we conclude that only reproducing the evolution of a limited number of elements is insufficient and can lead to misleading conclusions. More elements or additional constraints such as the Galaxy’s star-formation efficiency and the gas fraction are needed in order to break the degeneracy between the different modeling assumptions. Our results show that the successes and failures of chemical evolution models are predominantly driven by the input stellar yields, rather than by the complexity of the Galaxy model itself. Simple models such as OMEGA are therefore sufficient to test and validate stellar yields. OMEGA

Chemical Equilibrium as Balance of the Thermodynamic Forces

OpenAIRE

Zilbergleyt, B.

2004-01-01

The article sets forth comprehensive basics of thermodynamics of chemical equilibrium as balance of the thermodynamic forces. Based on the linear equations of irreversible thermodynamics, De Donder definition of the thermodynamic force, and Le Chatelier's principle, new thermodynamics of chemical equilibrium offers an explicit account for multiple chemical interactions within the system. Basic relations between energetic characteristics of chemical transformations and reaction extents are bas...

Prospects of implicit measures in assessment of defensive function of explicit homophobia in heterosexuals

Directory of Open Access Journals (Sweden)

Lazarević Ljiljana B.

2015-01-01

Full Text Available Some authors state that one of the functions of explicit homophobia is defensive, and that it has roots in latent attraction towards same sex. Large body of evidence suggests that implicit techniques enable assessment of those cognitions hidden from conscious awareness. Sample of 277 heterosexuals completed several implicit (Implicit Association Test-IAT and Affective Priming-AP and explicit measures of attitude (Test of homophobia and Connotative differential. Multi-group SEM analysis was done to investigate cross-sample stability of the model postulating influence of IAT and AP factors on latent explicit factor. Analyses suggest that both in males and females IAT latent factor predicts negative explicit attitude. Results revealed that explicit homophobia is related to implicit, negative attitude toward homosexuals and not to implicit attraction towards same sex. [Projekat Ministarstva nauke Republike Srbije, br. 179018 i br. 179033

Low Cloud Feedback to Surface Warming in the World's First Global Climate Model with Explicit Embedded Boundary Layer Turbulence

Science.gov (United States)

Parishani, H.; Pritchard, M. S.; Bretherton, C. S.; Wyant, M. C.; Khairoutdinov, M.; Singh, B.

2017-12-01

Biases and parameterization formulation uncertainties in the representation of boundary layer clouds remain a leading source of possible systematic error in climate projections. Here we show the first results of cloud feedback to +4K SST warming in a new experimental climate model, the ``Ultra-Parameterized (UP)'' Community Atmosphere Model, UPCAM. We have developed UPCAM as an unusually high-resolution implementation of cloud superparameterization (SP) in which a global set of cloud resolving arrays is embedded in a host global climate model. In UP, the cloud-resolving scale includes sufficient internal resolution to explicitly generate the turbulent eddies that form marine stratocumulus and trade cumulus clouds. This is computationally costly but complements other available approaches for studying low clouds and their climate interaction, by avoiding parameterization of the relevant scales. In a recent publication we have shown that UP, while not without its own complexity trade-offs, can produce encouraging improvements in low cloud climatology in multi-month simulations of the present climate and is a promising target for exascale computing (Parishani et al. 2017). Here we show results of its low cloud feedback to warming in multi-year simulations for the first time. References: Parishani, H., M. S. Pritchard, C. S. Bretherton, M. C. Wyant, and M. Khairoutdinov (2017), Toward low-cloud-permitting cloud superparameterization with explicit boundary layer turbulence, J. Adv. Model. Earth Syst., 9, doi:10.1002/2017MS000968.

Memory Efficient Data Structures for Explicit Verification of Timed Systems

DEFF Research Database (Denmark)

Taankvist, Jakob Haahr; Srba, Jiri; Larsen, Kim Guldstrand

2014-01-01

Timed analysis of real-time systems can be performed using continuous (symbolic) or discrete (explicit) techniques. The explicit state-space exploration can be considerably faster for models with moderately small constants, however, at the expense of high memory consumption. In the setting of timed......-arc Petri nets, we explore new data structures for lowering the used memory: PTries for efficient storing of configurations and time darts for semi-symbolic description of the state-space. Both methods are implemented as a part of the tool TAPAAL and the experiments document at least one order of magnitude...... of memory savings while preserving comparable verification times....

Chemical Continuous Time Random Walks

Science.gov (United States)

Aquino, T.; Dentz, M.

2017-12-01

Traditional methods for modeling solute transport through heterogeneous media employ Eulerian schemes to solve for solute concentration. More recently, Lagrangian methods have removed the need for spatial discretization through the use of Monte Carlo implementations of Langevin equations for solute particle motions. While there have been recent advances in modeling chemically reactive transport with recourse to Lagrangian methods, these remain less developed than their Eulerian counterparts, and many open problems such as efficient convergence and reconstruction of the concentration field remain. We explore a different avenue and consider the question: In heterogeneous chemically reactive systems, is it possible to describe the evolution of macroscopic reactant concentrations without explicitly resolving the spatial transport? Traditional Kinetic Monte Carlo methods, such as the Gillespie algorithm, model chemical reactions as random walks in particle number space, without the introduction of spatial coordinates. The inter-reaction times are exponentially distributed under the assumption that the system is well mixed. In real systems, transport limitations lead to incomplete mixing and decreased reaction efficiency. We introduce an arbitrary inter-reaction time distribution, which may account for the impact of incomplete mixing. This process defines an inhomogeneous continuous time random walk in particle number space, from which we derive a generalized chemical Master equation and formulate a generalized Gillespie algorithm. We then determine the modified chemical rate laws for different inter-reaction time distributions. We trace Michaelis-Menten-type kinetics back to finite-mean delay times, and predict time-nonlocal macroscopic reaction kinetics as a consequence of broadly distributed delays. Non-Markovian kinetics exhibit weak ergodicity breaking and show key features of reactions under local non-equilibrium.

Analytical explicit formulas of average run length for long memory process with ARFIMA model on CUSUM control chart

Directory of Open Access Journals (Sweden)

Wilasinee Peerajit

2017-12-01

Full Text Available This paper proposes the explicit formulas for the derivation of exact formulas from Average Run Lengths (ARLs using integral equation on CUSUM control chart when observations are long memory processes with exponential white noise. The authors compared efficiency in terms of the percentage of absolute difference to a similar method to verify the accuracy of the ARLs between the values obtained by the explicit formulas and numerical integral equation (NIE method. The explicit formulas were based on Banach fixed point theorem which was used to guarantee the existence and uniqueness of the solution for ARFIMA(p,d,q. Results showed that the two methods are similar in good agreement with the percentage of absolute difference at less than 0.23%. Therefore, the explicit formulas are an efficient alternative for implementation in real applications because the computational CPU time for ARLs from the explicit formulas are 1 second preferable over the NIE method.

Connecting free energy surfaces in implicit and explicit solvent: an efficient method to compute conformational and solvation free energies.

Science.gov (United States)

Deng, Nanjie; Zhang, Bin W; Levy, Ronald M

2015-06-09

The ability to accurately model solvent effects on free energy surfaces is important for understanding many biophysical processes including protein folding and misfolding, allosteric transitions, and protein–ligand binding. Although all-atom simulations in explicit solvent can provide an accurate model for biomolecules in solution, explicit solvent simulations are hampered by the slow equilibration on rugged landscapes containing multiple basins separated by barriers. In many cases, implicit solvent models can be used to significantly speed up the conformational sampling; however, implicit solvent simulations do not fully capture the effects of a molecular solvent, and this can lead to loss of accuracy in the estimated free energies. Here we introduce a new approach to compute free energy changes in which the molecular details of explicit solvent simulations are retained while also taking advantage of the speed of the implicit solvent simulations. In this approach, the slow equilibration in explicit solvent, due to the long waiting times before barrier crossing, is avoided by using a thermodynamic cycle which connects the free energy basins in implicit solvent and explicit solvent using a localized decoupling scheme. We test this method by computing conformational free energy differences and solvation free energies of the model system alanine dipeptide in water. The free energy changes between basins in explicit solvent calculated using fully explicit solvent paths agree with the corresponding free energy differences obtained using the implicit/explicit thermodynamic cycle to within 0.3 kcal/mol out of ∼3 kcal/mol at only ∼8% of the computational cost. We note that WHAM methods can be used to further improve the efficiency and accuracy of the implicit/explicit thermodynamic cycle.

Light Higgs boson in THDM with explicit CP violation

International Nuclear Information System (INIS)

Akhmetzyanova, Eh.N.; Dolgopolov, M.V.; Smirnov, I.A.; Dubinin, M.N.

2005-01-01

The effective Lagrangian of the two-doublet Higgs sector with complex parameters is considered in the case of Minimal Supersymmetric Model with explicit CP violation. Light Higgs boson decay widths are calculated for the scenario with maximal mixing of CP even and CP odd states [ru

Interaction of the model alkyltrimethylammonium ions with alkali halide salts: an explicit water molecular dynamics study

Directory of Open Access Journals (Sweden)

M. Druchok

2013-01-01

Full Text Available We present an explicit water molecular dynamics simulation of dilute solutions of model alkyltrimethylammonium surfactant ions (number of methylene groups in the tail is 3, 5, 8, 10, and 12 in mixture with NaF, NaCl, NaBr, and NaI salts, respectively. The SPC/E model is used to describe water molecules. Results of the simulation at 298 K are presented in form of the radial distribution functions between nitrogen and carbon atoms of CH2 groups on the alkyltrimethylammonium ion, and the counterion species in the solution. The running coordination numbers between carbon atoms of surfactants and counterions are also calculated. We show that I- counterion exhibits the highest, and F- the lowest affinity to "bind" to the model surfactants. The results are discussed in view of the available experimental and simulation data for this and similar solutions.

The Explicit Wake Parametrisation V1.0: a wind farm parametrisation in the mesoscale model WRF

Directory of Open Access Journals (Sweden)

P. J. H. Volker

2015-11-01

Full Text Available We describe the theoretical basis, implementation, and validation of a new parametrisation that accounts for the effect of large offshore wind farms on the atmosphere and can be used in mesoscale and large-scale atmospheric models. This new parametrisation, referred to as the Explicit Wake Parametrisation (EWP, uses classical wake theory to describe the unresolved wake expansion. The EWP scheme is validated for a neutral atmospheric boundary layer against filtered in situ measurements from two meteorological masts situated a few kilometres away from the Danish offshore wind farm Horns Rev I. The simulated velocity deficit in the wake of the wind farm compares well to that observed in the measurements, and the velocity profile is qualitatively similar to that simulated with large eddy simulation models and from wind tunnel studies. At the same time, the validation process highlights the challenges in verifying such models with real observations.

GPGPU-based explicit finite element computations for applications in biomechanics: the performance of material models, element technologies, and hardware generations.

Science.gov (United States)

Strbac, V; Pierce, D M; Vander Sloten, J; Famaey, N

2017-12-01

Finite element (FE) simulations are increasingly valuable in assessing and improving the performance of biomedical devices and procedures. Due to high computational demands such simulations may become difficult or even infeasible, especially when considering nearly incompressible and anisotropic material models prevalent in analyses of soft tissues. Implementations of GPGPU-based explicit FEs predominantly cover isotropic materials, e.g. the neo-Hookean model. To elucidate the computational expense of anisotropic materials, we implement the Gasser-Ogden-Holzapfel dispersed, fiber-reinforced model and compare solution times against the neo-Hookean model. Implementations of GPGPU-based explicit FEs conventionally rely on single-point (under) integration. To elucidate the expense of full and selective-reduced integration (more reliable) we implement both and compare corresponding solution times against those generated using underintegration. To better understand the advancement of hardware, we compare results generated using representative Nvidia GPGPUs from three recent generations: Fermi (C2075), Kepler (K20c), and Maxwell (GTX980). We explore scaling by solving the same boundary value problem (an extension-inflation test on a segment of human aorta) with progressively larger FE meshes. Our results demonstrate substantial improvements in simulation speeds relative to two benchmark FE codes (up to 300[Formula: see text] while maintaining accuracy), and thus open many avenues to novel applications in biomechanics and medicine.

Generalized Heteroskedasticity ACF for Moving Average Models in Explicit Forms

OpenAIRE

Samir Khaled Safi

2014-01-01

The autocorrelation function (ACF) measures the correlation between observations at different   distances apart. We derive explicit equations for generalized heteroskedasticity ACF for moving average of order q, MA(q). We consider two cases: Firstly: when the disturbance term follow the general covariance matrix structure Cov(wi, wj)=S with si,j ¹ 0 " i¹j . Secondly: when the diagonal elements of S are not all identical but sij = 0 " i¹j, i.e. S=diag(s11, s22,&hellip...

Implicit and explicit host effects on excitons in pentacene derivatives

Science.gov (United States)

Charlton, R. J.; Fogarty, R. M.; Bogatko, S.; Zuehlsdorff, T. J.; Hine, N. D. M.; Heeney, M.; Horsfield, A. P.; Haynes, P. D.

2018-03-01

An ab initio study of the effects of implicit and explicit hosts on the excited state properties of pentacene and its nitrogen-based derivatives has been performed using ground state density functional theory (DFT), time-dependent DFT, and ΔSCF. We observe a significant solvatochromic redshift in the excitation energy of the lowest singlet state (S1) of pentacene from inclusion in a p-terphenyl host compared to vacuum; for an explicit host consisting of six nearest neighbour p-terphenyls, we obtain a redshift of 65 meV while a conductor-like polarisable continuum model (CPCM) yields a 78 meV redshift. Comparison is made between the excitonic properties of pentacene and four of its nitrogen-based analogs, 1,8-, 2,9-, 5,12-, and 6,13-diazapentacene with the latter found to be the most distinct due to local distortions in the ground state electronic structure. We observe that a CPCM is insufficient to fully understand the impact of the host due to the presence of a mild charge-transfer (CT) coupling between the chromophore and neighbouring p-terphenyls, a phenomenon which can only be captured using an explicit model. The strength of this CT interaction increases as the nitrogens are brought closer to the central acene ring of pentacene.

Convergence studies of deterministic methods for LWR explicit reflector methodology

International Nuclear Information System (INIS)

Canepa, S.; Hursin, M.; Ferroukhi, H.; Pautz, A.

2013-01-01

The standard approach in modem 3-D core simulators, employed either for steady-state or transient simulations, is to use Albedo coefficients or explicit reflectors at the core axial and radial boundaries. In the latter approach, few-group homogenized nuclear data are a priori produced with lattice transport codes using 2-D reflector models. Recently, the explicit reflector methodology of the deterministic CASMO-4/SIMULATE-3 code system was identified to potentially constitute one of the main sources of errors for core analyses of the Swiss operating LWRs, which are all belonging to GII design. Considering that some of the new GIII designs will rely on very different reflector concepts, a review and assessment of the reflector methodology for various LWR designs appeared as relevant. Therefore, the purpose of this paper is to first recall the concepts of the explicit reflector modelling approach as employed by CASMO/SIMULATE. Then, for selected reflector configurations representative of both GII and GUI designs, a benchmarking of the few-group nuclear data produced with the deterministic lattice code CASMO-4 and its successor CASMO-5, is conducted. On this basis, a convergence study with regards to geometrical requirements when using deterministic methods with 2-D homogenous models is conducted and the effect on the downstream 3-D core analysis accuracy is evaluated for a typical GII deflector design in order to assess the results against available plant measurements. (authors)

Moderators of Implicit-Explicit Exercise Cognition Concordance.

Science.gov (United States)

Berry, Tanya R; Rodgers, Wendy M; Markland, David; Hall, Craig R

2016-12-01

Investigating implicit-explicit concordance can aid in understanding underlying mechanisms and possible intervention effects. This research examined the concordance between implicit associations of exercise with health or appearance and related explicit motives. Variables considered as possible moderators were behavioral regulations, explicit attitudes, and social desirability. Participants (N = 454) completed measures of implicit associations of exercise with health and appearance and questionnaire measures of health and appearance motives, attitudes, social desirability, and behavioral regulations. Attitudes significantly moderated the relationship between implicit associations of exercise with health and health motives. Identified regulations significantly moderated implicit-explicit concordance with respect to associations with appearance. These results suggest that implicit and explicit exercise-related cognitions are not necessarily independent and their relationship to each other may be moderated by attitudes or some forms of behavioral regulation. Future research that takes a dual-processing approach to exercise behavior should consider potential theoretical moderators of concordance.

Explicit Versus Implicit Income Insurance

OpenAIRE

Thomas J. Kniesner; James P. Z‎iliak

2001-01-01

October 2001 (Revised from July 2001). Abstract: By supplementing income explicitly through payments or implicitly through taxes collected, income-based taxes and transfers make disposable income less variable. Because disposable income determines consumption, policies that smooth disposable income also create welfare improving consumption insurance. With data from the Panel Study of Income Dynamics we find that annual consumption variation is reduced by almost 20 percent due to explicit and ...

Explicit solution of the quantum three-body Calogero-Sutherland model

CERN Document Server

Perelomov, A.M.; Zaugg, P.

1998-01-01

Quantum integrable systems generalizing Calogero-Sutherland systems were introduced by Olshanetsky and Perelomov (1977). Recently, it was proved that for systems with trigonometric potential, the series in the product of two wave functions is a deformation of the Clebsch-Gordan series. This yields recursion relations for the wave functions of those systems. In this note, this approach is used to compute the explicit expressions for the three-body Calogero-Sutherland wave functions, which are the Jack polynomials. We conjecture that similar results are also valid for the more general two-parameters deformation introduced by Macdonald.

Modeling release of chemicals from multilayer materials into food

Directory of Open Access Journals (Sweden)

Huang Xiu-Ling

2016-01-01

Full Text Available The migration of chemicals from materials into food is predictable by various mathematical models. In this article, a general mathematical model is developed to quantify the release of chemicals through multilayer packaging films based on Fick's diffusion. The model is solved numerically to elucidate the effects of different diffusivity values of different layers, distribution of chemical between two adjacent layers and between material and food, mass transfer at the interface of material and food on the migration process.

Polarographic validation of chemical speciation models

International Nuclear Information System (INIS)

Duffield, J.R.; Jarratt, J.A.

2001-01-01

It is well established that the chemical speciation of an element in a given matrix, or system of matrices, is of fundamental importance in controlling the transport behaviour of the element. Therefore, to accurately understand and predict the transport of elements and compounds in the environment it is a requirement that both the identities and concentrations of trace element physico-chemical forms can be ascertained. These twin requirements present the analytical scientist with considerable challenges given the labile equilibria, the range of time scales (from nanoseconds to years) and the range of concentrations (ultra-trace to macro) that may be involved. As a result of this analytical variability, chemical equilibrium modelling has become recognised as an important predictive tool in chemical speciation analysis. However, this technique requires firm underpinning by the use of complementary experimental techniques for the validation of the predictions made. The work reported here has been undertaken with the primary aim of investigating possible methodologies that can be used for the validation of chemical speciation models. However, in approaching this aim, direct chemical speciation analyses have been made in their own right. Results will be reported and analysed for the iron(II)/iron(III)-citrate proton system (pH 2 to 10; total [Fe] = 3 mmol dm -3 ; total [citrate 3- ] 10 mmol dm -3 ) in which equilibrium constants have been determined using glass electrode potentiometry, speciation is predicted using the PHREEQE computer code, and validation of predictions is achieved by determination of iron complexation and redox state with associated concentrations. (authors)

Chemical model reduction under uncertainty

KAUST Repository

Malpica Galassi, Riccardo; Valorani, Mauro; Najm, Habib N.; Safta, Cosmin; Khalil, Mohammad; Ciottoli, Pietro P.

2017-01-01

A general strategy for analysis and reduction of uncertain chemical kinetic models is presented, and its utility is illustrated in the context of ignition of hydrocarbon fuel–air mixtures. The strategy is based on a deterministic analysis

Bayesian molecular design with a chemical language model

Science.gov (United States)

Ikebata, Hisaki; Hongo, Kenta; Isomura, Tetsu; Maezono, Ryo; Yoshida, Ryo

2017-04-01

The aim of computational molecular design is the identification of promising hypothetical molecules with a predefined set of desired properties. We address the issue of accelerating the material discovery with state-of-the-art machine learning techniques. The method involves two different types of prediction; the forward and backward predictions. The objective of the forward prediction is to create a set of machine learning models on various properties of a given molecule. Inverting the trained forward models through Bayes' law, we derive a posterior distribution for the backward prediction, which is conditioned by a desired property requirement. Exploring high-probability regions of the posterior with a sequential Monte Carlo technique, molecules that exhibit the desired properties can computationally be created. One major difficulty in the computational creation of molecules is the exclusion of the occurrence of chemically unfavorable structures. To circumvent this issue, we derive a chemical language model that acquires commonly occurring patterns of chemical fragments through natural language processing of ASCII strings of existing compounds, which follow the SMILES chemical language notation. In the backward prediction, the trained language model is used to refine chemical strings such that the properties of the resulting structures fall within the desired property region while chemically unfavorable structures are successfully removed. The present method is demonstrated through the design of small organic molecules with the property requirements on HOMO-LUMO gap and internal energy. The R package iqspr is available at the CRAN repository.

Multi-scale modeling for sustainable chemical production.

Science.gov (United States)

Zhuang, Kai; Bakshi, Bhavik R; Herrgård, Markus J

2013-09-01

With recent advances in metabolic engineering, it is now technically possible to produce a wide portfolio of existing petrochemical products from biomass feedstock. In recent years, a number of modeling approaches have been developed to support the engineering and decision-making processes associated with the development and implementation of a sustainable biochemical industry. The temporal and spatial scales of modeling approaches for sustainable chemical production vary greatly, ranging from metabolic models that aid the design of fermentative microbial strains to material and monetary flow models that explore the ecological impacts of all economic activities. Research efforts that attempt to connect the models at different scales have been limited. Here, we review a number of existing modeling approaches and their applications at the scales of metabolism, bioreactor, overall process, chemical industry, economy, and ecosystem. In addition, we propose a multi-scale approach for integrating the existing models into a cohesive framework. The major benefit of this proposed framework is that the design and decision-making at each scale can be informed, guided, and constrained by simulations and predictions at every other scale. In addition, the development of this multi-scale framework would promote cohesive collaborations across multiple traditionally disconnected modeling disciplines to achieve sustainable chemical production. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Modeling the oxidation of ebselen and other organoselenium compounds using explicit solvent networks.

Science.gov (United States)

Bayse, Craig A; Antony, Sonia

2009-05-14

The oxidation of dimethylselenide, dimethyldiselenide, S-methylselenenyl-methylmercaptan, and truncated and full models of ebselen (N-phenyl-1,2-benzisoselenazol-3(2H)-one) by methyl hydrogen peroxide has been modeled using density functional theory (DFT) and solvent-assisted proton exchange (SAPE), a method of microsolvation that employs explicit solvent networks to facilitate proton transfer reactions. The calculated activation barriers for these systems were substantially lower in energy (DeltaG(double dagger) + DeltaG(solv) = 13 to 26 kcal/mol) than models that neglect the participation of solvent in proton exchange. The comparison of two- and three-water SAPE networks showed a reduction in the strain in the model system but without a substantial reduction in the activation barriers. Truncating the ebselen model to N-methylisoselenazol-3(2H)-one gave a larger activation barrier than ebselen or N-methyl-1,2-benzisoselenazol-3(2H)-one but provided an efficient means of determining an initial guess for larger transition-state models. The similar barriers obtained for ebselen and Me(2)Se(2) (DeltaG(double dagger) + DeltaG(solv) = 20.65 and 20.40 kcal/mol, respectively) were consistent with experimentally determined rate constants. The activation barrier for MeSeSMe (DeltaG(double dagger) + DeltaG(solv) = 21.25 kcal/mol) was similar to that of ebselen and Me(2)Se(2) despite its significantly lower experimental rate for oxidation of an ebselen selenenyl sulfide by hydrogen peroxide relative to ebselen and ebselen diselenide. The disparity is attributed to intramolecular Se-O interactions, which decrease the nucleophilicity of the selenium center of the selenenyl sulfide.

Quantum mechanical force field for water with explicit electronic polarization.

Science.gov (United States)

Han, Jaebeom; Mazack, Michael J M; Zhang, Peng; Truhlar, Donald G; Gao, Jiali

2013-08-07

A quantum mechanical force field (QMFF) for water is described. Unlike traditional approaches that use quantum mechanical results and experimental data to parameterize empirical potential energy functions, the present QMFF uses a quantum mechanical framework to represent intramolecular and intermolecular interactions in an entire condensed-phase system. In particular, the internal energy terms used in molecular mechanics are replaced by a quantum mechanical formalism that naturally includes electronic polarization due to intermolecular interactions and its effects on the force constants of the intramolecular force field. As a quantum mechanical force field, both intermolecular interactions and the Hamiltonian describing the individual molecular fragments can be parameterized to strive for accuracy and computational efficiency. In this work, we introduce a polarizable molecular orbital model Hamiltonian for water and for oxygen- and hydrogen-containing compounds, whereas the electrostatic potential responsible for intermolecular interactions in the liquid and in solution is modeled by a three-point charge representation that realistically reproduces the total molecular dipole moment and the local hybridization contributions. The present QMFF for water, which is called the XP3P (explicit polarization with three-point-charge potential) model, is suitable for modeling both gas-phase clusters and liquid water. The paper demonstrates the performance of the XP3P model for water and proton clusters and the properties of the pure liquid from about 900 × 10(6) self-consistent-field calculations on a periodic system consisting of 267 water molecules. The unusual dipole derivative behavior of water, which is incorrectly modeled in molecular mechanics, is naturally reproduced as a result of an electronic structural treatment of chemical bonding by XP3P. We anticipate that the XP3P model will be useful for studying proton transport in solution and solid phases as well as across

Developmental Differences in Implicit and Explicit Memory Performance.

Science.gov (United States)

Perez, Lori A.; Peynircioglu, Zehra F.; Blaxton, Teresa A.

1998-01-01

Compared perceptual and conceptual implicit and explicit memory performance of preschool, elementary, and college students. Found that conceptual explicit memory improved with age. Perceptual explicit memory and implicit memory showed no developmental change. Perceptual processing during study led to better performance than conceptual processing…

Environmental context effects in conceptual explicit and implicit memory.

Science.gov (United States)

Parker, Andrew; Dagnall, Neil; Coyle, Anne-Marie

2007-05-01

Previous research has found environmental context effects for both conceptual explicit and conceptual implicit memory (Parker, Gellatly, & Waterman, 1999). The research presented here challenges these findings on methodological grounds. Experiment 1 assessed the effects of context change on category-exemplar generation (conceptual implicit memory test) and category-cued recall (conceptual explicit memory test). Experiment 2 assessed the effects of context change on word association (conceptual implicit memory test) and word associate cued recall (conceptual explicit memory test). In both experiments, study-test changes in environmental context were found to influence performance only on tests of explicit memory. It is concluded that when retrieval cues across explicit and implicit tests are matched, and the probability of explicit contamination is reduced, then only conceptual explicit test performance is reduced by study-test changes in environmental context.

Implicit coupling of turbulent diffusion with chemical reaction mechanisms for prognostic atmospheric dispersion models

Energy Technology Data Exchange (ETDEWEB)

Berlowitz, D.R.

1996-11-01

In the last few decades the negative impact by humans on the thin atmospheric layer enveloping the earth, the basis for life on this planet, has increased steadily. In order to halt, or at least slow down this development, the knowledge and study of these anthropogenic influence has to be increased and possible remedies have to be suggested. An important tool for these studies are computer models. With their help the atmospheric system can be approximated and the various processes, which have led to the current situation can be quantified. They also serve as an instrument to assess short or medium term strategies to reduce this human impact. However, to assure efficiency as well as accuracy, a careful analysis of the numerous processes involved in the dispersion of pollutants in the atmosphere is called for. This should help to concentrate on the essentials and also prevent excessive usage of sometimes scarce computing resources. The basis of the presented work is the EUMAC Zooming Model (ETM), and particularly the component calculating the dispersion of pollutants in the atmosphere, the model MARS. The model has two main parts: an explicit solver, where the advection and the horizontal diffusion of pollutants are calculated, and an implicit solution mechanism, allowing the joint computation of the change of concentration due to chemical reactions, coupled with the respective influence of the vertical diffusion of the species. The aim of this thesis is to determine particularly the influence of the horizontal components of the turbulent diffusion on the existing implicit solver of the model. Suggestions for a more comprehensive inclusion of the full three dimensional diffusion operator in the implicit solver are made. This is achieved by an appropriate operator splitting. A selection of numerical approaches to tighten the coupling of the diffusion processes with the calculation of the applied chemical reaction mechanisms are examined. (author) figs., tabs., refs.

Development of a global 1-D chemically radiatively coupled model and an introduction to the development of a chemically coupled General Circulation Model

International Nuclear Information System (INIS)

Akiyoshi, H.

1997-01-01

A global one-dimensional, chemically and radiatively coupled model has been developed. The basic concept of the coupled model, definition of globally averaged zenith angles, the formulation of the model chemistry, radiation, the coupled processes, and profiles and diurnal variations of temperature and chemical species at a normal steady state are presented. Furthermore, a suddenly doubled CO 2 experiment and a Pinatubo aerosol increase experiment were performed with the model. The time scales of variations in ozone and temperature in the lower stratosphere of the coupled system in the doubled CO 2 experiment was long, due to a feedback process among ultra violet radiation, O(1D), NO y , NO x , and O 3 . From the Pinatubo aerosol experiment, a delay of maximum ozone decrease from the maximum aerosol loading is shown and discussed. Developments of 3-D chemical models with coupled processes are briefly described, and the ozone distribution from the first version of the 3-D model are presented. Chemical model development in National Institute for Environmental Studies (NIES) are briefly described. (author)

Direct versus Indirect Explicit Methods of Enhancing EFL Students' English Grammatical Competence: A Concept Checking-Based Consciousness-Raising Tasks Model

Science.gov (United States)

Dang, Trang Thi Doan; Nguyen, Huong Thu

2013-01-01

Two approaches to grammar instruction are often discussed in the ESL literature: direct explicit grammar instruction (DEGI) (deduction) and indirect explicit grammar instruction (IEGI) (induction). This study aims to explore the effects of indirect explicit grammar instruction on EFL learners' mastery of English tenses. Ninety-four…

Modelling stratospheric chemistry in a global three-dimensional chemical transport model

Energy Technology Data Exchange (ETDEWEB)

Rummukainen, M [Finnish Meteorological Inst., Sodankylae (Finland). Sodankylae Observatory

1996-12-31

Numerical modelling of atmospheric chemistry aims to increase the understanding of the characteristics, the behavior and the evolution of atmospheric composition. These topics are of utmost importance in the study of climate change. The multitude of gases and particulates making up the atmosphere and the complicated interactions between them affect radiation transfer, atmospheric dynamics, and the impacts of anthropogenic and natural emissions. Chemical processes are fundamental factors in global warming, ozone depletion and atmospheric pollution problems in general. Much of the prevailing work on modelling stratospheric chemistry has so far been done with 1- and 2-dimensional models. Carrying an extensive chemistry parameterisation in a model with high spatial and temporal resolution is computationally heavy. Today, computers are becoming powerful enough to allow going over to 3-dimensional models. In order to concentrate on the chemistry, many Chemical Transport Models (CTM) are still run off-line, i.e. with precalculated and archived meteorology and radiation. In chemistry simulations, the archived values drive the model forward in time, without interacting with the chemical evolution. This is an approach that has been adopted in stratospheric chemistry modelling studies at the Finnish Meteorological Institute. In collaboration with the University of Oslo, a development project was initiated in 1993 to prepare a stratospheric chemistry parameterisation, fit for global 3-dimensional modelling. This article presents the parameterisation approach. Selected results are shown from basic photochemical simulations

Modelling stratospheric chemistry in a global three-dimensional chemical transport model

Energy Technology Data Exchange (ETDEWEB)

Rummukainen, M. [Finnish Meteorological Inst., Sodankylae (Finland). Sodankylae Observatory

1995-12-31

Numerical modelling of atmospheric chemistry aims to increase the understanding of the characteristics, the behavior and the evolution of atmospheric composition. These topics are of utmost importance in the study of climate change. The multitude of gases and particulates making up the atmosphere and the complicated interactions between them affect radiation transfer, atmospheric dynamics, and the impacts of anthropogenic and natural emissions. Chemical processes are fundamental factors in global warming, ozone depletion and atmospheric pollution problems in general. Much of the prevailing work on modelling stratospheric chemistry has so far been done with 1- and 2-dimensional models. Carrying an extensive chemistry parameterisation in a model with high spatial and temporal resolution is computationally heavy. Today, computers are becoming powerful enough to allow going over to 3-dimensional models. In order to concentrate on the chemistry, many Chemical Transport Models (CTM) are still run off-line, i.e. with precalculated and archived meteorology and radiation. In chemistry simulations, the archived values drive the model forward in time, without interacting with the chemical evolution. This is an approach that has been adopted in stratospheric chemistry modelling studies at the Finnish Meteorological Institute. In collaboration with the University of Oslo, a development project was initiated in 1993 to prepare a stratospheric chemistry parameterisation, fit for global 3-dimensional modelling. This article presents the parameterisation approach. Selected results are shown from basic photochemical simulations

Thai students' mental model of chemical bonding

Science.gov (United States)

Sarawan, Supawadee; Yuenyong, Chokchai

2018-01-01

This Research was finding the viewing about concept of chemical bonding is fundamental to subsequent learning of various other topics related to this concept in chemistry. Any conceptions about atomic structures that students have will be shown their further learning. The purpose of this study is to interviews conceptions held by high school chemistry students about metallic bonding and to reveal mental model of atomic structures show according to the educational level. With this aim, the questionnaire prepared making use of the literature and administered for analysis about mental model of chemical bonding. It was determined from the analysis of answers of questionnaire the 10th grade, 11th grade and 12th grade students. Finally, each was shown prompts in the form of focus cards derived from curriculum material that showed ways in which the bonding in specific metallic substances had been depicted. Students' responses revealed that learners across all three levels prefer simple, realistic mental models for metallic bonding and reveal to chemical bonding.

Implementing Explicit and Finding Implicit Sharing in Embedded DSLs

Directory of Open Access Journals (Sweden)

Oleg Kiselyov

2011-09-01

Full Text Available Aliasing, or sharing, is prominent in many domains, denoting that two differently-named objects are in fact identical: a change in one object (memory cell, circuit terminal, disk block is instantly reflected in the other. Languages for modelling such domains should let the programmer explicitly define the sharing among objects or expressions. A DSL compiler may find other identical expressions and share them, implicitly. Such common subexpression elimination is crucial to the efficient implementation of DSLs. Sharing is tricky in embedded DSL, since host aliasing may correspond to copying of the underlying objects rather than their sharing. This tutorial summarizes discussions of implementing sharing in Haskell DSLs for automotive embedded systems and hardware description languages. The technique has since been used in a Haskell SAT solver and the DSL for music synthesis. We demonstrate the embedding in pure Haskell of a simple DSL with a language form for explicit sharing. The DSL also has implicit sharing, implemented via hash-consing. Explicit sharing greatly speeds up hash-consing. The seemingly imperative nature of hash-consing is hidden beneath a simple combinator language. The overall implementation remains pure functional and easy to reason about.

Explicit simulation of a midlatitude Mesoscale Convective System

Energy Technology Data Exchange (ETDEWEB)

Alexander, G.D.; Cotton, W.R. [Colorado State Univ., Fort Collins, CO (United States)

1996-04-01

We have explicitly simulated the mesoscale convective system (MCS) observed on 23-24 June 1985 during PRE-STORM, the Preliminary Regional Experiment for the Stormscale Operational and Research and Meterology Program. Stensrud and Maddox (1988), Johnson and Bartels (1992), and Bernstein and Johnson (1994) are among the researchers who have investigated various aspects of this MCS event. We have performed this MCS simulation (and a similar one of a tropical MCS; Alexander and Cotton 1994) in the spirit of the Global Energy and Water Cycle Experiment Cloud Systems Study (GCSS), in which cloud-resolving models are used to assist in the formulation and testing of cloud parameterization schemes for larger-scale models. In this paper, we describe (1) the nature of our 23-24 June MCS dimulation and (2) our efforts to date in using our explicit MCS simulations to assist in the development of a GCM parameterization for mesoscale flow branches. The paper is organized as follows. First, we discuss the synoptic situation surrounding the 23-24 June PRE-STORM MCS followed by a discussion of the model setup and results of our simulation. We then discuss the use of our MCS simulation. We then discuss the use of our MCS simulations in developing a GCM parameterization for mesoscale flow branches and summarize our results.

A spatially explicit model of functional connectivity for the endangered Przewalski's gazelle (Procapra przewalskii in a patchy landscape.

Directory of Open Access Journals (Sweden)

Chunlin Li

Full Text Available Habitat fragmentation, associated with human population expansion, impedes dispersal, reduces gene flow and aggravates inbreeding in species on the brink of extinction. Both scientific and conservation communities increasingly realize that maintaining and restoring landscape connectivity is of vital importance in biodiversity conservation. Prior to any conservation initiatives, it is helpful to present conservation practitioners with a spatially explicit model of functional connectivity for the target species or landscape.Using Przewalski's gazelle (Procapra przewalskii as a model of endangered ungulate species in highly fragmented landscape, we present a model providing spatially explicit information to inform the long-term preservation of well-connected metapopulations. We employed a Geographic Information System (GIS and expert-literature method to create a habitat suitability map, to identify potential habitats and to delineate a functional connectivity network (least-cost movement corridors and paths for the gazelle. Results indicated that there were limited suitable habitats for the gazelle, mainly found to the north and northwest of the Qinghai Lake where four of five potential habitat patches were identified. Fifteen pairs of least-cost corridors and paths were mapped connecting eleven extant populations and two neighboring potential patches. The least-cost paths ranged from 0.2 km to 26.8 km in length (averaging 12.4 km and were all longer than corresponding Euclidean distances.The model outputs were validated and supported by the latest findings in landscape genetics of the species, and may provide impetus for connectivity conservation programs. Dispersal barriers were examined and appropriate mitigation strategies were suggested. This study provides conservation practitioners with thorough and visualized information to reserve the landscape connectivity for Przewalski's gazelle. In a general sense, we proposed a heuristic framework

Explicit and Implicit Processes Constitute the Fast and Slow Processes of Sensorimotor Learning.

Science.gov (United States)

McDougle, Samuel D; Bond, Krista M; Taylor, Jordan A

2015-07-01

A popular model of human sensorimotor learning suggests that a fast process and a slow process work in parallel to produce the canonical learning curve (Smith et al., 2006). Recent evidence supports the subdivision of sensorimotor learning into explicit and implicit processes that simultaneously subserve task performance (Taylor et al., 2014). We set out to test whether these two accounts of learning processes are homologous. Using a recently developed method to assay explicit and implicit learning directly in a sensorimotor task, along with a computational modeling analysis, we show that the fast process closely resembles explicit learning and the slow process approximates implicit learning. In addition, we provide evidence for a subdivision of the slow/implicit process into distinct manifestations of motor memory. We conclude that the two-state model of motor learning is a close approximation of sensorimotor learning, but it is unable to describe adequately the various implicit learning operations that forge the learning curve. Our results suggest that a wider net be cast in the search for the putative psychological mechanisms and neural substrates underlying the multiplicity of processes involved in motor learning. Copyright © 2015 the authors 0270-6474/15/359568-12$15.00/0.

Fluorine in the solar neighborhood: Chemical evolution models

Science.gov (United States)

Spitoni, E.; Matteucci, F.; Jönsson, H.; Ryde, N.; Romano, D.

2018-04-01

Context. In light of new observational data related to fluorine abundances in solar neighborhood stars, we present chemical evolution models testing various fluorine nucleosynthesis prescriptions with the aim to best fit those new data. Aim. We consider chemical evolution models in the solar neighborhood testing various nucleosynthesis prescriptions for fluorine production with the aim of reproducing the observed abundance ratios [F/O] versus [O/H] and [F/Fe] versus [Fe/H]. We study in detail the effects of various stellar yields on fluorine production. Methods: We adopted two chemical evolution models: the classical two-infall model, which follows the chemical evolution of halo-thick disk and thin disk phases; and the one-infall model, which is designed only for thin disk evolution. We tested the effects on the predicted fluorine abundance ratios of various nucleosynthesis yield sources, that is, asymptotic giant branch (AGB) stars, Wolf-Rayet (W-R) stars, Type II and Type Ia supernovae, and novae. Results: The fluorine production is dominated by AGB stars but the W-R stars are required to reproduce the trend of the observed data in the solar neighborhood with our chemical evolution models. In particular, the best model both for the two-infall and one-infall cases requires an increase by a factor of 2 of the W-R yields. We also show that the novae, even if their yields are still uncertain, could help to better reproduce the secondary behavior of F in the [F/O] versus [O/H] relation. Conclusions: The inclusion of the fluorine production by W-R stars seems to be essential to reproduce the new observed ratio [F/O] versus [O/H] in the solar neighborhood. Moreover, the inclusion of novae helps to reproduce the observed fluorine secondary behavior substantially.

Spatially explicit shallow landslide susceptibility mapping over large areas

Science.gov (United States)

Dino Bellugi; William E. Dietrich; Jonathan Stock; Jim McKean; Brian Kazian; Paul Hargrove

2011-01-01

Recent advances in downscaling climate model precipitation predictions now yield spatially explicit patterns of rainfall that could be used to estimate shallow landslide susceptibility over large areas. In California, the United States Geological Survey is exploring community emergency response to the possible effects of a very large simulated storm event and to do so...

Thermal-Chemical Model Of Subduction: Results And Tests

Science.gov (United States)

Gorczyk, W.; Gerya, T. V.; Connolly, J. A.; Yuen, D. A.; Rudolph, M.

2005-12-01

Seismic structures with strong positive and negative velocity anomalies in the mantle wedge above subduction zones have been interpreted as thermally and/or chemically induced phenomena. We have developed a thermal-chemical model of subduction, which constrains the dynamics of seismic velocity structure beneath volcanic arcs. Our simulations have been calculated over a finite-difference grid with (201×101) to (201×401) regularly spaced Eulerian points, using 0.5 million to 10 billion markers. The model couples numerical thermo-mechanical solution with Gibbs energy minimization to investigate the dynamic behavior of partially molten upwellings from slabs (cold plumes) and structures associated with their development. The model demonstrates two chemically distinct types of plumes (mixed and unmixed), and various rigid body rotation phenomena in the wedge (subduction wheel, fore-arc spin, wedge pin-ball). These thermal-chemical features strongly perturb seismic structure. Their occurrence is dependent on the age of subducting slab and the rate of subduction.The model has been validated through a series of test cases and its results are consistent with a variety of geological and geophysical data. In contrast to models that attribute a purely thermal origin for mantle wedge seismic anomalies, the thermal-chemical model is able to simulate the strong variations of seismic velocity existing beneath volcanic arcs which are associated with development of cold plumes. In particular, molten regions that form beneath volcanic arcs as a consequence of vigorous cold wet plumes are manifest by > 20% variations in the local Poisson ratio, as compared to variations of ~ 2% expected as a consequence of temperature variation within the mantle wedge.

Progress in Chemical Kinetic Modeling for Surrogate Fuels

Energy Technology Data Exchange (ETDEWEB)

Pitz, W J; Westbrook, C K; Herbinet, O; Silke, E J

2008-06-06

Gasoline, diesel, and other alternative transportation fuels contain hundreds to thousands of compounds. It is currently not possible to represent all these compounds in detailed chemical kinetic models. Instead, these fuels are represented by surrogate fuel models which contain a limited number of representative compounds. We have been extending the list of compounds for detailed chemical models that are available for use in fuel surrogate models. Detailed models for components with larger and more complicated fuel molecular structures are now available. These advancements are allowing a more accurate representation of practical and alternative fuels. We have developed detailed chemical kinetic models for fuels with higher molecular weight fuel molecules such as n-hexadecane (C16). Also, we can consider more complicated fuel molecular structures like cyclic alkanes and aromatics that are found in practical fuels. For alternative fuels, the capability to model large biodiesel fuels that have ester structures is becoming available. These newly addressed cyclic and ester structures in fuels profoundly affect the reaction rate of the fuel predicted by the model. Finally, these surrogate fuel models contain large numbers of species and reactions and must be reduced for use in multi-dimensional models for spark-ignition, HCCI and diesel engines.

Cumulus parameterizations in chemical transport models

Science.gov (United States)

Mahowald, Natalie M.; Rasch, Philip J.; Prinn, Ronald G.

1995-12-01

Global three-dimensional chemical transport models (CTMs) are valuable tools for studying processes controlling the distribution of trace constituents in the atmosphere. A major uncertainty in these models is the subgrid-scale parametrization of transport by cumulus convection. This study seeks to define the range of behavior of moist convective schemes and point toward more reliable formulations for inclusion in chemical transport models. The emphasis is on deriving convective transport from meteorological data sets (such as those from the forecast centers) which do not routinely include convective mass fluxes. Seven moist convective parameterizations are compared in a column model to examine the sensitivity of the vertical profile of trace gases to the parameterization used in a global chemical transport model. The moist convective schemes examined are the Emanuel scheme [Emanuel, 1991], the Feichter-Crutzen scheme [Feichter and Crutzen, 1990], the inverse thermodynamic scheme (described in this paper), two versions of a scheme suggested by Hack [Hack, 1994], and two versions of a scheme suggested by Tiedtke (one following the formulation used in the ECMWF (European Centre for Medium-Range Weather Forecasting) and ECHAM3 (European Centre and Hamburg Max-Planck-Institut) models [Tiedtke, 1989], and one formulated as in the TM2 (Transport Model-2) model (M. Heimann, personal communication, 1992). These convective schemes vary in the closure used to derive the mass fluxes, as well as the cloud model formulation, giving a broad range of results. In addition, two boundary layer schemes are compared: a state-of-the-art nonlocal boundary layer scheme [Holtslag and Boville, 1993] and a simple adiabatic mixing scheme described in this paper. Three tests are used to compare the moist convective schemes against observations. Although the tests conducted here cannot conclusively show that one parameterization is better than the others, the tests are a good measure of the

A novel explicit approach to model bromide and pesticide transport in soils containing macropores

Science.gov (United States)

Klaus, J.; Zehe, E.

2011-01-01

The present study tests whether an explicit treatment of worm burrows is feasible for simulating water flow, bromide and pesticide transport in structured heterogeneous soils. The essence is to represent worm burrows as morphologically connected paths of low flow resistance in the spatially highly resolved model domain. A recent Monte Carlo study (Klaus and Zehe, 2010) revealed that this approach allowed successful reproduction of tile drain event discharge recorded during an irrigation experiment at a tile drained field site. However, several "hillslope architectures" that were all consistent with the available extensive data base allowed a good reproduction of tile drain flow response. Our second objective was thus to find out whether this "equifinality" in spatial model setups may be reduced when including bromide tracer data in the model falsification process. We thus simulated transport of bromide and Isoproturon (IPU) for the 13 spatial model setups, which performed best with respect to reproduce tile drain event discharge, without any further calibration. All model setups allowed a very good prediction of the temporal dynamics of cumulated bromide leaching into the tile drain, while only four of them matched the accumulated water balance and accumulated bromide loss into the tile drain. The number of behavioural model architectures could thus be reduced to four. One of those setups was used for simulating transport of IPU, using different parameter combinations to characterise adsorption according to the Footprint data base. Simulations could, however, only reproduce the observed leaching behaviour, when we allowed for retardation coefficients that were very close to one.

Explicit formulae for the generalized Hermite polynomials in superspace

International Nuclear Information System (INIS)

Desrosiers, Patrick; Lapointe, Luc; Mathieu, Pierre

2004-01-01

We provide explicit formulae for the orthogonal eigenfunctions of the supersymmetric extension of the rational Calogero-Moser-Sutherland model with harmonic confinement, i.e., the generalized Hermite (or Hi-Jack) polynomials in superspace. The construction relies on the triangular action of the Hamiltonian on the supermonomial basis. This translates into determinantal expressions for the Hamiltonian's eigenfunctions

Unicorns in the world of chemical bonding models.

Science.gov (United States)

Frenking, Gernot; Krapp, Andreas

2007-01-15

The appearance and the significance of heuristically developed bonding models are compared with the phenomenon of unicorns in mythical saga. It is argued that classical bonding models played an essential role for the development of the chemical science providing the language which is spoken in the territory of chemistry. The advent and the further development of quantum chemistry demands some restrictions and boundary conditions for classical chemical bonding models, which will continue to be integral parts of chemistry. Copyright (c) 2006 Wiley Periodicals, Inc.

Single Event Kinetic Modelling without Explicit Generation of Large Networks: Application to Hydrocracking of Long Paraffins Modélisation cinétique par événements constitutifs sans génération explicite de grands réseaux : application à l’hydrocraquage des paraffines longues

Directory of Open Access Journals (Sweden)

Guillaume D.

2011-08-01

Full Text Available The single event modelling concept allows developing kinetic models for the simulation of refinery processes. For reaction networks with several hundreds of thousands of species, as is the case for catalytic reforming, rigorous relumping by carbon atom number and branching degree were efficiently employed by assuming chemical equilibrium in each lump. This relumping technique yields a compact lumped model without any loss of information, but requires the full detail of an explicitly generated reaction network. Classic network generation techniques become impractical when the hydrocarbon species contain more than approximately 20 carbon atoms, because of the extremely rapid growth of reaction network. Hence, implicit relumping techniques were developed in order to compute lumping coefficients without generating the detailed reaction network. Two alternative and equivalent approaches are presented, based either on structural classes or on lateral chain decomposition. These two methods are discussed and the lateral chain decomposition method is applied to the kinetic modelling of long chain paraffin hydroisomerization and hydrocracking. The lateral chain decomposition technique is exactly equivalent to the original calculation method based on the explicitly generated detailed reaction network, as long as Benson’s group contribution method is used to calculate the necessary thermodynamic data in both approaches. Le concept de modélisation par événements constitutifs permet de développer des modèles cinétiques pour la simulation des procédés de raffinage. Pour des réseaux réactionnels de centaines de milliers d'espèces, comme cela est le cas pour le reformage catalytique, le regroupement rigoureux par nombre d'atomes de carbone et degré de ramification a été utilisé efficacement en faisant l'hypothèse de l'équilibre chimique dans chaque groupe. Cette technique de regroupement conduit à un modèle regroupé compact sans perte d

A stage-structured, spatially explicit migration model for Myotis bats: mortality location affects system dynamics

Science.gov (United States)

Erickson, Richard A.; Thogmartin, Wayne E.; Russell, Robin E.; Diffendorfer, James E.; Szymanski, Jennifer A.

2014-01-01

Bats are ecologically and economically important species because they consume insects, transport nutrients, and pollinate flowers.  Many species of bats, including those in the Myotis genus, are facing population decline and increased extinction risk.  Despite these conservation concerns, few models exist for providing insight into the population dynamics of bats in a spatially explicit context.  We developed a model for bats by considering the stage-structured colonial life history of Myotis bats with their annual migration behavior.  This model provided insight into network dynamics.  We specifically focused on two Myotis species living in the eastern United States: the Indiana bat (M. sodalis), which is a Federally listed endangered species, and the little brown bat (M. lucifugus), which is under consideration for listing as an endangered species.  We found that multiple equilibria exist for the local, migratory subpopulations even though the total population was constant.  These equilibria suggest the location and magnitude of stressors such as White-nose Syndrome, meteorological phenomena, or impacts of wind turbines on survival influence system dynamics and risk of population extirpation in difficult to predict ways.

A Conceptual Model for the Design and Delivery of Explicit Thinking Skills Instruction

Science.gov (United States)

Kassem, Cherrie L.

2005-01-01

Developing student thinking skills is an important goal for most educators. However, due to time constraints and weighty content standards, thinking skills instruction is often embedded in subject matter, implicit and incidental. For best results, thinking skills instruction requires a systematic design and explicit teaching strategies. The…

EdgeMaps: visualizing explicit and implicit relations

Science.gov (United States)

Dörk, Marian; Carpendale, Sheelagh; Williamson, Carey

2011-01-01

In this work, we introduce EdgeMaps as a new method for integrating the visualization of explicit and implicit data relations. Explicit relations are specific connections between entities already present in a given dataset, while implicit relations are derived from multidimensional data based on shared properties and similarity measures. Many datasets include both types of relations, which are often difficult to represent together in information visualizations. Node-link diagrams typically focus on explicit data connections, while not incorporating implicit similarities between entities. Multi-dimensional scaling considers similarities between items, however, explicit links between nodes are not displayed. In contrast, EdgeMaps visualize both implicit and explicit relations by combining and complementing spatialization and graph drawing techniques. As a case study for this approach we chose a dataset of philosophers, their interests, influences, and birthdates. By introducing the limitation of activating only one node at a time, interesting visual patterns emerge that resemble the aesthetics of fireworks and waves. We argue that the interactive exploration of these patterns may allow the viewer to grasp the structure of a graph better than complex node-link visualizations.

Predicting carcinogenicity of diverse chemicals using probabilistic neural network modeling approaches

Energy Technology Data Exchange (ETDEWEB)

Singh, Kunwar P., E-mail: kpsingh_52@yahoo.com [Academy of Scientific and Innovative Research, Council of Scientific and Industrial Research, New Delhi (India); Environmental Chemistry Division, CSIR-Indian Institute of Toxicology Research, Post Box 80, Mahatma Gandhi Marg, Lucknow 226 001 (India); Gupta, Shikha; Rai, Premanjali [Academy of Scientific and Innovative Research, Council of Scientific and Industrial Research, New Delhi (India); Environmental Chemistry Division, CSIR-Indian Institute of Toxicology Research, Post Box 80, Mahatma Gandhi Marg, Lucknow 226 001 (India)

2013-10-15

Robust global models capable of discriminating positive and non-positive carcinogens; and predicting carcinogenic potency of chemicals in rodents were developed. The dataset of 834 structurally diverse chemicals extracted from Carcinogenic Potency Database (CPDB) was used which contained 466 positive and 368 non-positive carcinogens. Twelve non-quantum mechanical molecular descriptors were derived. Structural diversity of the chemicals and nonlinearity in the data were evaluated using Tanimoto similarity index and Brock–Dechert–Scheinkman statistics. Probabilistic neural network (PNN) and generalized regression neural network (GRNN) models were constructed for classification and function optimization problems using the carcinogenicity end point in rat. Validation of the models was performed using the internal and external procedures employing a wide series of statistical checks. PNN constructed using five descriptors rendered classification accuracy of 92.09% in complete rat data. The PNN model rendered classification accuracies of 91.77%, 80.70% and 92.08% in mouse, hamster and pesticide data, respectively. The GRNN constructed with nine descriptors yielded correlation coefficient of 0.896 between the measured and predicted carcinogenic potency with mean squared error (MSE) of 0.44 in complete rat data. The rat carcinogenicity model (GRNN) applied to the mouse and hamster data yielded correlation coefficient and MSE of 0.758, 0.71 and 0.760, 0.46, respectively. The results suggest for wide applicability of the inter-species models in predicting carcinogenic potency of chemicals. Both the PNN and GRNN (inter-species) models constructed here can be useful tools in predicting the carcinogenicity of new chemicals for regulatory purposes. - Graphical abstract: Figure (a) shows classification accuracies (positive and non-positive carcinogens) in rat, mouse, hamster, and pesticide data yielded by optimal PNN model. Figure (b) shows generalization and predictive

Exploring the role of quantum chemical descriptors in modeling acute toxicity of diverse chemicals to Daphnia magna.

Science.gov (United States)

Reenu; Vikas

2015-09-01

Various quantum-mechanically computed molecular and thermodynamic descriptors along with physico-chemical, electrostatic and topological descriptors are compared while developing quantitative structure-activity relationships (QSARs) for the acute toxicity of 252 diverse organic chemicals towards Daphnia magna. QSAR models based on the quantum-chemical descriptors, computed with routinely employed advanced semi-empirical and ab-initio methods, along with the electron-correlation contribution (CORR) of the descriptors, are analyzed for the external predictivity of the acute toxicity. The models with reliable internal stability and external predictivity are found to be based on the HOMO energy along with the physico-chemical, electrostatic and topological descriptors. Besides this, the total energy and electron-correlation energy are also observed as highly reliable descriptors, suggesting that the intra-molecular interactions between the electrons play an important role in the origin of the acute toxicity, which is in fact an unexplored phenomenon. The models based on quantum-chemical descriptors such as chemical hardness, absolute electronegativity, standard Gibbs free energy and enthalpy are also observed to be reliable. A comparison of the robust models based on the quantum-chemical descriptors computed with various quantum-mechanical methods suggests that the advanced semi-empirical methods such as PM7 can be more reliable than the ab-initio methods which are computationally more expensive. Copyright © 2015 Elsevier Inc. All rights reserved.

Intimate partner violence and preschoolers' explicit memory functioning.

Science.gov (United States)

Jouriles, Ernest N; Brown, Alan S; McDonald, Renee; Rosenfield, David; Leahy, Matthew M; Silver, Cheryl

2008-06-01

This research examines whether parents' intimate partner physical violence (IPV) relates to their preschoolers' explicit memory functioning, whether children's symptoms of hyperarousal mediate this relation, and whether mothers' positive parenting moderates this relation. Participants were 69 mothers and their 4- or 5-year-old child (34 girls). Mothers completed measures of IPV, children's hyperarousal symptoms, parent-child aggression, and positive parenting. Measures of explicit memory functioning were administered to preschoolers. As expected, IPV correlated negatively with preschoolers' performance on explicit memory tasks, even after controlling for parent-child aggression and demographic variables related to preschoolers' memory functioning. Preschoolers' hyperarousal symptoms did not mediate the relation between IPV and explicit memory functioning, but mothers' positive parenting moderated this relation. Specifically, the negative relation between IPV and preschoolers' performance on 2 of the 3 explicit memory tasks was weaker when mothers engaged in higher levels of positive parenting. These findings extend research on IPV and children's adjustment difficulties to explicit memory functioning in preschoolers and suggest that mothers can ameliorate the influence of IPV on preschoolers' memory functioning via their parenting. (c) 2008 APA, all rights reserved

Implicit and explicit self-esteem and their reciprocal relationship with symptoms of depression and social anxiety: a longitudinal study in adolescents.

Science.gov (United States)

van Tuijl, Lonneke A; de Jong, Peter J; Sportel, B Esther; de Hullu, Eva; Nauta, Maaike H

2014-03-01

A negative self-view is a prominent factor in most cognitive vulnerability models of depression and anxiety. Recently, there has been increased attention to differentiate between the implicit (automatic) and the explicit (reflective) processing of self-related evaluations. This longitudinal study aimed to test the association between implicit and explicit self-esteem and symptoms of adolescent depression and social anxiety disorder. Two complementary models were tested: the vulnerability model and the scarring effect model. Participants were 1641 first and second year pupils of secondary schools in the Netherlands. The Rosenberg Self-Esteem Scale, self-esteem Implicit Association Test and Revised Child Anxiety and Depression Scale were completed to measure explicit self-esteem, implicit self-esteem and symptoms of social anxiety disorder (SAD) and major depressive disorder (MDD), respectively, at baseline and two-year follow-up. Explicit self-esteem at baseline was associated with symptoms of MDD and SAD at follow-up. Symptomatology at baseline was not associated with explicit self-esteem at follow-up. Implicit self-esteem was not associated with symptoms of MDD or SAD in either direction. We relied on self-report measures of MDD and SAD symptomatology. Also, findings are based on a non-clinical sample. Our findings support the vulnerability model, and not the scarring effect model. The implications of these findings suggest support of an explicit self-esteem intervention to prevent increases in MDD and SAD symptomatology in non-clinical adolescents. Copyright © 2013 Elsevier Ltd. All rights reserved.

Evaluating spatially explicit burn probabilities for strategic fire management planning

Science.gov (United States)

C. Miller; M.-A. Parisien; A. A. Ager; M. A. Finney

2008-01-01

Spatially explicit information on the probability of burning is necessary for virtually all strategic fire and fuels management planning activities, including conducting wildland fire risk assessments, optimizing fuel treatments, and prevention planning. Predictive models providing a reliable estimate of the annual likelihood of fire at each point on the landscape have...

The “Destabilizing” Effect of Cannibalism in a Spatially Explicit Three-Species Age Structured Predator-Prey Model

Directory of Open Access Journals (Sweden)

Aladeen Al Basheer

2017-01-01

Full Text Available Cannibalism, the act of killing and consumption of conspecifics, is generally considered to be a stabilising process in ODE models of predator-prey systems. On the other hand, Sun et al. were the first to show that cannibalism can cause Turing instability, in the classical Rosenzweig-McArthur two-species PDE model, which is an impossibility without cannibalism. Magnússon’s classic work is the first to show that cannibalism in a structured three-species predator-prey ODE model can actually be destabilising. In the current manuscript we consider the PDE form of the three-species model proposed in Magnússon’s classic work. We prove that, in the absence of cannibalism, Turing instability is an impossibility in this model, for any range of parameters. However, the inclusion of cannibalism can cause Turing instability. Thus, to the best of our knowledge, we report the first cannibalism induced Turing instability result, in spatially explicit three-species age structured predator-prey systems. We also show that, in the classical ODE model proposed by Magnússon, cannibalism can act as a life boat mechanism, for the prey.

Computer-Aided Construction of Chemical Kinetic Models

Energy Technology Data Exchange (ETDEWEB)

Green, William H. [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

2014-12-31

The combustion chemistry of even simple fuels can be extremely complex, involving hundreds or thousands of kinetically significant species. The most reasonable way to deal with this complexity is to use a computer not only to numerically solve the kinetic model, but also to construct the kinetic model in the first place. Because these large models contain so many numerical parameters (e.g. rate coefficients, thermochemistry) one never has sufficient data to uniquely determine them all experimentally. Instead one must work in “predictive” mode, using theoretical rather than experimental values for many of the numbers in the model, and as appropriate refining the most sensitive numbers through experiments. Predictive chemical kinetics is exactly what is needed for computer-aided design of combustion systems based on proposed alternative fuels, particularly for early assessment of the value and viability of proposed new fuels before those fuels are commercially available. This project was aimed at making accurate predictive chemical kinetics practical; this is a challenging goal which requires a range of science advances. The project spanned a wide range from quantum chemical calculations on individual molecules and elementary-step reactions, through the development of improved rate/thermo calculation procedures, the creation of algorithms and software for constructing and solving kinetic simulations, the invention of methods for model-reduction while maintaining error control, and finally comparisons with experiment. Many of the parameters in the models were derived from quantum chemistry calculations, and the models were compared with experimental data measured in our lab or in collaboration with others.

Cholera in the Lake Kivu region (DRC): Integrating remote sensing and spatially explicit epidemiological modeling

Science.gov (United States)

Finger, Flavio; Knox, Allyn; Bertuzzo, Enrico; Mari, Lorenzo; Bompangue, Didier; Gatto, Marino; Rodriguez-Iturbe, Ignacio; Rinaldo, Andrea

2014-07-01

Mathematical models of cholera dynamics can not only help in identifying environmental drivers and processes that influence disease transmission, but may also represent valuable tools for the prediction of the epidemiological patterns in time and space as well as for the allocation of health care resources. Cholera outbreaks have been reported in the Democratic Republic of the Congo since the 1970s. They have been ravaging the shore of Lake Kivu in the east of the country repeatedly during the last decades. Here we employ a spatially explicit, inhomogeneous Markov chain model to describe cholera incidence in eight health zones on the shore of the lake. Remotely sensed data sets of chlorophyll a concentration in the lake, precipitation and indices of global climate anomalies are used as environmental drivers in addition to baseline seasonality. The effect of human mobility is also modelled mechanistically. We test several models on a multiyear data set of reported cholera cases. The best fourteen models, accounting for different environmental drivers, and selected using the Akaike information criterion, are formally compared via proper cross validation. Among these, the one accounting for seasonality, El Niño Southern Oscillation, precipitation and human mobility outperforms the others in cross validation. Some drivers (such as human mobility and rainfall) are retained only by a few models, possibly indicating that the mechanisms through which they influence cholera dynamics in the area will have to be investigated further.

Analysis of LYSA-calculus with explicit confidentiality annotations

DEFF Research Database (Denmark)

Gao, Han; Nielson, Hanne Riis

2006-01-01

Recently there has been an increased research interest in applying process calculi in the verification of cryptographic protocols due to their ability to formally model protocols. This work presents LYSA with explicit confidentiality annotations for indicating the expected behavior of target...... malicious activities performed by attackers as specified by the confidentiality annotations. The proposed analysis approach is fully automatic without the need of human intervention and has been applied successfully to a number of protocols....

A Regional Model for Malaria Vector Developmental Habitats Evaluated Using Explicit, Pond-Resolving Surface Hydrology Simulations.

Directory of Open Access Journals (Sweden)

Ernest Ohene Asare

Full Text Available Dynamical malaria models can relate precipitation to the availability of vector breeding sites using simple models of surface hydrology. Here, a revised scheme is developed for the VECTRI malaria model, which is evaluated alongside the default scheme using a two year simulation by HYDREMATS, a 10 metre resolution, village-scale model that explicitly simulates individual ponds. Despite the simplicity of the two VECTRI surface hydrology parametrization schemes, they can reproduce the sub-seasonal evolution of fractional water coverage. Calibration of the model parameters is required to simulate the mean pond fraction correctly. The default VECTRI model tended to overestimate water fraction in periods subject to light rainfall events and underestimate it during periods of intense rainfall. This systematic error was improved in the revised scheme by including the a parametrization for surface run-off, such that light rainfall below the initial abstraction threshold does not contribute to ponds. After calibration of the pond model, the VECTRI model was able to simulate vector densities that compared well to the detailed agent based model contained in HYDREMATS without further parameter adjustment. Substituting local rain-gauge data with satellite-retrieved precipitation gave a reasonable approximation, raising the prospects for regional malaria simulations even in data sparse regions. However, further improvements could be made if a method can be derived to calibrate the key hydrology parameters of the pond model in each grid cell location, possibly also incorporating slope and soil texture.

A Regional Model for Malaria Vector Developmental Habitats Evaluated Using Explicit, Pond-Resolving Surface Hydrology Simulations.

Science.gov (United States)

Asare, Ernest Ohene; Tompkins, Adrian Mark; Bomblies, Arne

2016-01-01

Dynamical malaria models can relate precipitation to the availability of vector breeding sites using simple models of surface hydrology. Here, a revised scheme is developed for the VECTRI malaria model, which is evaluated alongside the default scheme using a two year simulation by HYDREMATS, a 10 metre resolution, village-scale model that explicitly simulates individual ponds. Despite the simplicity of the two VECTRI surface hydrology parametrization schemes, they can reproduce the sub-seasonal evolution of fractional water coverage. Calibration of the model parameters is required to simulate the mean pond fraction correctly. The default VECTRI model tended to overestimate water fraction in periods subject to light rainfall events and underestimate it during periods of intense rainfall. This systematic error was improved in the revised scheme by including the a parametrization for surface run-off, such that light rainfall below the initial abstraction threshold does not contribute to ponds. After calibration of the pond model, the VECTRI model was able to simulate vector densities that compared well to the detailed agent based model contained in HYDREMATS without further parameter adjustment. Substituting local rain-gauge data with satellite-retrieved precipitation gave a reasonable approximation, raising the prospects for regional malaria simulations even in data sparse regions. However, further improvements could be made if a method can be derived to calibrate the key hydrology parameters of the pond model in each grid cell location, possibly also incorporating slope and soil texture.

Chemical modeling of waste sludges

International Nuclear Information System (INIS)

Weber, C.F.; Beahm, E.C.

1996-10-01

The processing of waste from underground storage tanks at the Oak Ridge National Laboratory (ORNL) and other facilities will require an understanding of the chemical interactions of the waste with process chemicals. Two aspects of sludge treatment should be well delineated and predictable: (1) the distribution of chemical species between aqueous solutions and solids, and (2) potential problems due to chemical interactions that could result in process difficulties or safety concerns. It is likely that the treatment of waste tank sludge will begin with washing, followed by basic or acidic leaching. The dissolved materials will be in a solution that has a high ionic strength where activity coefficients are far from unity. Activity coefficients are needed in order to calculate solubilities. Several techniques are available for calculating these values, and each technique has its advantages and disadvantages. The techniques adopted and described here is the Pitzer method. Like any of the methods, prudent use of this approach requires that it be applied within concentration ranges where the experimental data were fit, and its use in large systems should be preceded by evaluating subsystems. While much attention must be given to the development of activity coefficients, other factors such as coprecipitation of species and Ostwald ripening must also be considered when one aims to interpret results of sludge tests or to predict results of treatment strategies. An understanding of sludge treatment processes begins with the sludge tests themselves and proceeds to a general interpretation with the aid of modeling. One could stop with only data from the sludge tests, in which case the table of data would become an implicit model. However, this would be a perilous approach in situations where processing difficulties could be costly or result in concerns for the environment or health and safety

Towards a theoretical foundation for explicitation and implicitation

OpenAIRE

De Metsenaere, Hinde; Vandepitte, Sonia

2017-01-01

Explicitation and implicitation are two translation studies concepts that have given rise to a vast array of studies. These studies are, however, often difficult to compare, primarily because explicitation and implicitation have been interpreted differently, not rarely intuitively, by many translation studies researchers. This is due to the fact that the underlying concepts of explicitness and implicitness have not yet been satisfactorily defined for translation studies purposes. It is there...

A novel explicit approach to model bromide and pesticide transport in connected soil structures

Directory of Open Access Journals (Sweden)

J. Klaus

2011-07-01

Full Text Available The present study tests whether an explicit treatment of worm burrows and tile drains as connected structures is feasible for simulating water flow, bromide and pesticide transport in structured heterogeneous soils at hillslope scale. The essence is to represent worm burrows as morphologically connected paths of low flow resistance in a hillslope model. A recent Monte Carlo study (Klaus and Zehe, 2010, Hydrological Processes, 24, p. 1595–1609 revealed that this approach allowed successful reproduction of tile drain event discharge recorded during an irrigation experiment at a tile drained field site. However, several "hillslope architectures" that were all consistent with the available extensive data base allowed a good reproduction of tile drain flow response. Our second objective was thus to find out whether this "equifinality" in spatial model setups may be reduced when including bromide tracer data in the model falsification process. We thus simulated transport of bromide for the 13 spatial model setups that performed best with respect to reproduce tile drain event discharge, without any further calibration. All model setups allowed a very good prediction of the temporal dynamics of cumulated bromide leaching into the tile drain, while only four of them matched the accumulated water balance and accumulated bromide loss into the tile drain. The number of behavioural model architectures could thus be reduced to four. One of those setups was used for simulating transport of Isoproturon, using different parameter combinations to characterise adsorption according to the Footprint data base. Simulations could, however, only reproduce the observed leaching behaviour, when we allowed for retardation coefficients that were very close to one.

A novel explicit approach to model bromide and pesticide transport in connected soil structures

Science.gov (United States)

Klaus, J.; Zehe, E.

2011-07-01

The present study tests whether an explicit treatment of worm burrows and tile drains as connected structures is feasible for simulating water flow, bromide and pesticide transport in structured heterogeneous soils at hillslope scale. The essence is to represent worm burrows as morphologically connected paths of low flow resistance in a hillslope model. A recent Monte Carlo study (Klaus and Zehe, 2010, Hydrological Processes, 24, p. 1595-1609) revealed that this approach allowed successful reproduction of tile drain event discharge recorded during an irrigation experiment at a tile drained field site. However, several "hillslope architectures" that were all consistent with the available extensive data base allowed a good reproduction of tile drain flow response. Our second objective was thus to find out whether this "equifinality" in spatial model setups may be reduced when including bromide tracer data in the model falsification process. We thus simulated transport of bromide for the 13 spatial model setups that performed best with respect to reproduce tile drain event discharge, without any further calibration. All model setups allowed a very good prediction of the temporal dynamics of cumulated bromide leaching into the tile drain, while only four of them matched the accumulated water balance and accumulated bromide loss into the tile drain. The number of behavioural model architectures could thus be reduced to four. One of those setups was used for simulating transport of Isoproturon, using different parameter combinations to characterise adsorption according to the Footprint data base. Simulations could, however, only reproduce the observed leaching behaviour, when we allowed for retardation coefficients that were very close to one.

Explicit and Implicit Stigma of Mental Illness as Predictors of the Recovery Attitudes of Assertive Community Treatment Practitioners.

Science.gov (United States)

Stull, Laura G; McConnell, Haley; McGrew, John; Salyers, Michelle P

2017-01-01

While explicit negative stereotypes of mental illness are well established as barriers to recovery, implicit attitudes also may negatively impact outcomes. The current study is unique in its focus on both explicit and implicit stigma as predictors of recovery attitudes of mental health practitioners. Assertive Community Treatment practitioners (n = 154) from 55 teams completed online measures of stigma, recovery attitudes, and an Implicit Association Test (IAT). Three of four explicit stigma variables (perceptions of blameworthiness, helplessness, and dangerousness) and all three implicit stigma variables were associated with lower recovery attitudes. In a multivariate, hierarchical model, however, implicit stigma did not explain additional variance in recovery attitudes. In the overall model, perceptions of dangerousness and implicitly associating mental illness with "bad" were significant individual predictors of lower recovery attitudes. The current study demonstrates a need for interventions to lower explicit stigma, particularly perceptions of dangerousness, to increase mental health providers' expectations for recovery. The extent to which implicit and explicit stigma differentially predict outcomes, including recovery attitudes, needs further research.

A review of operational, regional-scale, chemical weather forecasting models in Europe

Directory of Open Access Journals (Sweden)

J. Kukkonen

2012-01-01

Full Text Available Numerical models that combine weather forecasting and atmospheric chemistry are here referred to as chemical weather forecasting models. Eighteen operational chemical weather forecasting models on regional and continental scales in Europe are described and compared in this article. Topics discussed in this article include how weather forecasting and atmospheric chemistry models are integrated into chemical weather forecasting systems, how physical processes are incorporated into the models through parameterization schemes, how the model architecture affects the predicted variables, and how air chemistry and aerosol processes are formulated. In addition, we discuss sensitivity analysis and evaluation of the models, user operational requirements, such as model availability and documentation, and output availability and dissemination. In this manner, this article allows for the evaluation of the relative strengths and weaknesses of the various modelling systems and modelling approaches. Finally, this article highlights the most prominent gaps of knowledge for chemical weather forecasting models and suggests potential priorities for future research directions, for the following selected focus areas: emission inventories, the integration of numerical weather prediction and atmospheric chemical transport models, boundary conditions and nesting of models, data assimilation of the various chemical species, improved understanding and parameterization of physical processes, better evaluation of models against data and the construction of model ensembles.

Spatially explicit models for inference about density in unmarked or partially marked populations

Science.gov (United States)

Chandler, Richard B.; Royle, J. Andrew

2013-01-01

Recently developed spatial capture–recapture (SCR) models represent a major advance over traditional capture–recapture (CR) models because they yield explicit estimates of animal density instead of population size within an unknown area. Furthermore, unlike nonspatial CR methods, SCR models account for heterogeneity in capture probability arising from the juxtaposition of animal activity centers and sample locations. Although the utility of SCR methods is gaining recognition, the requirement that all individuals can be uniquely identified excludes their use in many contexts. In this paper, we develop models for situations in which individual recognition is not possible, thereby allowing SCR concepts to be applied in studies of unmarked or partially marked populations. The data required for our model are spatially referenced counts made on one or more sample occasions at a collection of closely spaced sample units such that individuals can be encountered at multiple locations. Our approach includes a spatial point process for the animal activity centers and uses the spatial correlation in counts as information about the number and location of the activity centers. Camera-traps, hair snares, track plates, sound recordings, and even point counts can yield spatially correlated count data, and thus our model is widely applicable. A simulation study demonstrated that while the posterior mean exhibits frequentist bias on the order of 5–10% in small samples, the posterior mode is an accurate point estimator as long as adequate spatial correlation is present. Marking a subset of the population substantially increases posterior precision and is recommended whenever possible. We applied our model to avian point count data collected on an unmarked population of the northern parula (Parula americana) and obtained a density estimate (posterior mode) of 0.38 (95% CI: 0.19–1.64) birds/ha. Our paper challenges sampling and analytical conventions in ecology by demonstrating

Water transport through tall trees: A vertically-explicit, analytical model of xylem hydraulic conductance in stems.

Science.gov (United States)

Couvreur, Valentin; Ledder, Glenn; Manzoni, Stefano; Way, Danielle A; Muller, Erik B; Russo, Sabrina E

2018-05-08

Trees grow by vertically extending their stems, so accurate stem hydraulic models are fundamental to understanding the hydraulic challenges faced by tall trees. Using a literature survey, we showed that many tree species exhibit continuous vertical variation in hydraulic traits. To examine the effects of this variation on hydraulic function, we developed a spatially-explicit, analytical water transport model for stems. Our model allows Huber ratio, stem-saturated conductivity, pressure at 50% loss of conductivity, leaf area, and transpiration rate to vary continuously along the hydraulic path. Predictions from our model differ from a matric flux potential model parameterized with uniform traits. Analyses show that cavitation is a whole-stem emergent property resulting from nonlinear pressure-conductivity feedbacks that, with gravity, cause impaired water transport to accumulate along the path. Because of the compounding effects of vertical trait variation on hydraulic function, growing proportionally more sapwood and building tapered xylem with height, as well as reducing xylem vulnerability only at branch tips while maintaining transport capacity at the stem base, can compensate for these effects. We therefore conclude that the adaptive significance of vertical variation in stem hydraulic traits is to allow trees to grow tall and tolerate operating near their hydraulic limits. This article is protected by copyright. All rights reserved.

Multi-scenario modelling of uncertainty in stochastic chemical systems

International Nuclear Information System (INIS)

Evans, R. David; Ricardez-Sandoval, Luis A.

2014-01-01

Uncertainty analysis has not been well studied at the molecular scale, despite extensive knowledge of uncertainty in macroscale systems. The ability to predict the effect of uncertainty allows for robust control of small scale systems such as nanoreactors, surface reactions, and gene toggle switches. However, it is difficult to model uncertainty in such chemical systems as they are stochastic in nature, and require a large computational cost. To address this issue, a new model of uncertainty propagation in stochastic chemical systems, based on the Chemical Master Equation, is proposed in the present study. The uncertain solution is approximated by a composite state comprised of the averaged effect of samples from the uncertain parameter distributions. This model is then used to study the effect of uncertainty on an isomerization system and a two gene regulation network called a repressilator. The results of this model show that uncertainty in stochastic systems is dependent on both the uncertain distribution, and the system under investigation. -- Highlights: •A method to model uncertainty on stochastic systems was developed. •The method is based on the Chemical Master Equation. •Uncertainty in an isomerization reaction and a gene regulation network was modelled. •Effects were significant and dependent on the uncertain input and reaction system. •The model was computationally more efficient than Kinetic Monte Carlo

A masked negative self-esteem? Implicit and explicit self-esteem in patients with Narcissistic Personality Disorder.

Science.gov (United States)

Marissen, Marlies A E; Brouwer, Marlies E; Hiemstra, Annemarie M F; Deen, Mathijs L; Franken, Ingmar H A

2016-08-30

The mask model of narcissism states that the narcissistic traits of patients with NPD are the result of a compensatory reaction to underlying ego fragility. This model assumes that high explicit self-esteem masks low implicit self-esteem. However, research on narcissism has predominantly focused on non-clinical participants and data derived from patients diagnosed with Narcissistic Personality Disorder (NPD) remain scarce. Therefore, the goal of the present study was to test the mask model hypothesis of narcissism among patients with NPD. Male patients with NPD were compared to patients with other PD's and healthy participants on implicit and explicit self-esteem. NPD patients did not differ in levels of explicit and implicit self-esteem compared to both the psychiatric and the healthy control group. Overall, the current study found no evidence in support of the mask model of narcissism among a clinical group. This implicates that it might not be relevant for clinicians to focus treatment of NPD on an underlying negative self-esteem. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

Explicit representation and parametrised impacts of under ice shelf seas in the z∗ coordinate ocean model NEMO 3.6

Directory of Open Access Journals (Sweden)

P. Mathiot

2017-07-01

Full Text Available Ice-shelf–ocean interactions are a major source of freshwater on the Antarctic continental shelf and have a strong impact on ocean properties, ocean circulation and sea ice. However, climate models based on the ocean–sea ice model NEMO (Nucleus for European Modelling of the Ocean currently do not include these interactions in any detail. The capability of explicitly simulating the circulation beneath ice shelves is introduced in the non-linear free surface model NEMO. Its implementation into the NEMO framework and its assessment in an idealised and realistic circum-Antarctic configuration is described in this study. Compared with the current prescription of ice shelf melting (i.e. at the surface, inclusion of open sub-ice-shelf cavities leads to a decrease in sea ice thickness along the coast, a weakening of the ocean stratification on the shelf, a decrease in salinity of high-salinity shelf water on the Ross and Weddell sea shelves and an increase in the strength of the gyres that circulate within the over-deepened basins on the West Antarctic continental shelf. Mimicking the overturning circulation under the ice shelves by introducing a prescribed meltwater flux over the depth range of the ice shelf base, rather than at the surface, is also assessed. It yields similar improvements in the simulated ocean properties and circulation over the Antarctic continental shelf to those from the explicit ice shelf cavity representation. With the ice shelf cavities opened, the widely used three equation ice shelf melting formulation, which enables an interactive computation of melting, is tested. Comparison with observational estimates of ice shelf melting indicates realistic results for most ice shelves. However, melting rates for the Amery, Getz and George VI ice shelves are considerably overestimated.

Explicit dissipative structures

International Nuclear Information System (INIS)

Roessler, O.E.

1987-01-01

Dissipative structures consisting of a few macrovariables arise out of a sea of reversible microvariables. Unexpected residual effects of the massive underlying reversibility, on the macrolevel, cannot therefore be excluded. In the age of molecular-dynamics simulations, explicit dissipative structures like excitable systems (explicit observers) can be generated in a computer from first reversible principles. A class of classical, 1-D Hamiltonian systems of chaotic type is considered which has the asset that the trajectorial behavior in phase space can be understood geometrically. If, as nuatural, the number of particle types is much smaller than that of particles, the Gibbs symmetry must be taken into account. The permutation invariance drastically changes the behavior in phase space (quasi-periodization). The explicity observer becomes effectively reversible on a short time scale. In consequence, his ability to measure microscopic motions is suspended in a characteristic fashion. Unlike quantum mechanics whose holistic nature cannot be transcended, the present holistic (internal-interface) effects - mimicking the former to some extent - can be understood fully in principle

Comparing implicit and explicit semantic access of direct and indirect word pairs in schizophrenia to evaluate models of semantic memory.

Science.gov (United States)

Neill, Erica; Rossell, Susan Lee

2013-02-28

Semantic memory deficits in schizophrenia (SZ) are profound, yet there is no research comparing implicit and explicit semantic processing in the same participant sample. In the current study, both implicit and explicit priming are investigated using direct (LION-TIGER) and indirect (LION-STRIPES; where tiger is not displayed) stimuli comparing SZ to healthy controls. Based on a substantive review (Rossell and Stefanovic, 2007) and meta-analysis (Pomarol-Clotet et al., 2008), it was predicted that SZ would be associated with increased indirect priming implicitly. Further, it was predicted that SZ would be associated with abnormal indirect priming explicitly, replicating earlier work (Assaf et al., 2006). No specific hypotheses were made for implicit direct priming due to the heterogeneity of the literature. It was hypothesised that explicit direct priming would be intact based on the structured nature of this task. The pattern of results suggests (1) intact reaction time (RT) and error performance implicitly in the face of abnormal direct priming and (2) impaired RT and error performance explicitly. This pattern confirms general findings regarding implicit/explicit memory impairments in SZ whilst highlighting the unique pattern of performance specific to semantic priming. Finally, priming performance is discussed in relation to thought disorder and length of illness. Copyright © 2012 Elsevier Ireland Ltd. All rights reserved.

Explicit and implicit cognition: a preliminary test of a dual-process theory of cognitive vulnerability to depression.

Science.gov (United States)

Haeffel, Gerald J; Abramson, Lyn Y; Brazy, Paige C; Shah, James Y; Teachman, Bethany A; Nosek, Brian A

2007-06-01

Two studies were conducted to test a dual-process theory of cognitive vulnerability to depression. According to this theory, implicit and explicit cognitive processes have differential effects on depressive reactions to stressful life events. Implicit processes are hypothesized to be critical in determining an individual's immediate affective reaction to stress whereas explicit cognitions are thought to be more involved in long-term depressive reactions. Consistent with hypotheses, the results of study 1 (cross-sectional; N=237) showed that implicit, but not explicit, cognitions predicted immediate affective reactions to a lab stressor. Study 2 (longitudinal; N=251) also supported the dual-process model of cognitive vulnerability to depression. Results showed that both the implicit and explicit measures interacted with life stress to predict prospective changes in depressive symptoms, respectively. However, when both implicit and explicit predictors were entered into a regression equation simultaneously, only the explicit measure interacted with stress to remain a unique predictor of depressive symptoms over the five-week prospective interval.

EXPLICIT PLANNING FOR PARAGRAPH WRITING CLASS

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Lestari Setyowati

2017-11-01

Full Text Available The purpose of the study is to improve the students writing ability for paragraph writing class. The subjects of the study were 37 students of English Education Study Program who joined the paragraph writing class. The design of the study was Classroom Action Research with two cycles. Cycle 1 consisted of three meetings, and cycle 2 consisted of two meetings. The types of explicit planning used in the action research were word listing and word mapping with phrases and sentence for detail.  The instruments used were direct writing test, observation, and  documentation of students’ reflective essay. To score the students’ writing, two raters  were asked to rate the composition by using Jacobs ESL Composition profile scoring rubric. The finding shows that the use of explicit planning was able to improve the students’ paragraph writing performance, indicated with the achievement of the criteria of success. The students’ mean improved from cycle 1 (74.62  to cycle2 (76.78. Although explicit planning instruction was able to help the students to write better, data from their self-reflection essay showed that many of the students preferred to use free writing instead of explicit planning instruction.

Explicit mentalizing mechanisms and their adaptive role in memory conformity.

Science.gov (United States)

Wheeler, Rebecca; Allan, Kevin; Tsivilis, Dimitris; Martin, Douglas; Gabbert, Fiona

2013-01-01

Memory conformity occurs when an individual endorses what other individuals remember about past events. Research on memory conformity is currently dominated by a 'forensic' perspective, which views the phenomenon as inherently undesirable. This is because conformity not only distorts the accuracy of an individual's memory, but also produces false corroboration between individuals, effects that act to undermine criminal justice systems. There is growing awareness, however, that memory conformity may be interpreted more generally as an adaptive social behavior regulated by explicit mentalizing mechanisms. Here, we provide novel evidence in support of this emerging alternative theoretical perspective. We carried out a memory conformity experiment which revealed that explicit belief-simulation (i.e. using one's own beliefs to model what other people believe) systematically biases conformity towards like-minded individuals, even when there is no objective evidence that they have a more accurate memory than dissimilar individuals. We suggest that this bias is functional, i.e. adaptive, to the extent that it fosters trust, and hence cooperation, between in-group versus out-group individuals. We conclude that memory conformity is, in more fundamental terms, a highly desirable product of explicit mentalizing mechanisms that promote adaptive forms of social learning and cooperation.

A spatially explicit model for the future progression of the current Haiti cholera epidemic

Science.gov (United States)

Bertuzzo, E.; Mari, L.; Righetto, L.; Gatto, M.; Casagrandi, R.; Rodriguez-Iturbe, I.; Rinaldo, A.

2011-12-01

As a major cholera epidemic progresses in Haiti, and the figures of the infection, up to July 2011, climb to 385,000 cases and 5,800 deaths, the development of general models to track and predict the evolution of the outbreak, so as to guide the allocation of medical supplies and staff, is gaining notable urgency. We propose here a spatially explicit epidemic model that accounts for the dynamics of susceptible and infected individuals as well as the redistribution of textit{Vibrio cholera}, the causative agent of the disease, among different human communities. In particular, we model two spreading pathways: the advection of pathogens through hydrologic connections and the dissemination due to human mobility described by means of a gravity-like model. To this end the country has been divided into hydrologic units based on drainage directions derived from a digital terrain model. Moreover the population of each unit has been estimated from census data downscaled to 1 km x 1 km resolution via remotely sensed geomorphological information (LandScan texttrademark project). The model directly account for the role of rainfall patterns in driving the seasonality of cholera outbreaks. The two main outbreaks in fact occurred during the rainy seasons (October and May) when extensive floodings severely worsened the sanitation conditions and, in turn, raised the risk of infection. The model capability to reproduce the spatiotemporal features of the epidemic up to date grants robustness to the foreseen future development. In this context, the duration of acquired immunity, a hotly debated topic in the scientific community, emerges as a controlling factor for progression of the epidemic in the near future. The framework presented here can straightforwardly be used to evaluate the effectiveness of alternative intervention strategies like mass vaccinations, clean water supply and educational campaigns, thus emerging as an essential component of the control of future cholera

Chemical kinetics and combustion modeling

Energy Technology Data Exchange (ETDEWEB)

Miller, J.A. [Sandia National Laboratories, Livermore, CA (United States)

1993-12-01

The goal of this program is to gain qualitative insight into how pollutants are formed in combustion systems and to develop quantitative mathematical models to predict their formation rates. The approach is an integrated one, combining low-pressure flame experiments, chemical kinetics modeling, theory, and kinetics experiments to gain as clear a picture as possible of the process in question. These efforts are focused on problems involved with the nitrogen chemistry of combustion systems and on the formation of soot and PAH in flames.

Implicit and Explicit Instruction of Spelling Rules

Science.gov (United States)

Kemper, M. J.; Verhoeven, L.; Bosman, A. M. T.

2012-01-01

The study aimed to compare the differential effectiveness of explicit and implicit instruction of two Dutch spelling rules. Students with and without spelling disabilities were instructed a spelling rule either implicitly or explicitly in two experiments. Effects were tested in a pretest-intervention-posttest control group design. Experiment 1…

Explicit TE/TM scheme for particle beam simulations

International Nuclear Information System (INIS)

Dohlus, M.; Zagorodnov, I.

2008-10-01

In this paper we propose an explicit two-level conservative scheme based on a TE/TM like splitting of the field components in time. Its dispersion properties are adjusted to accelerator problems. It is simpler and faster than the implicit version. It does not have dispersion in the longitudinal direction and the dispersion properties in the transversal plane are improved. The explicit character of the new scheme allows a uniformly stable conformal method without iterations and the scheme can be parallelized easily. It assures energy and charge conservation. A version of this explicit scheme for rotationally symmetric structures is free from the progressive time step reducing for higher order azimuthal modes as it takes place for Yee's explicit method used in the most popular electrodynamics codes. (orig.)

The TOMCAT global chemical transport model v1.6: description of chemical mechanism and model evaluation

Directory of Open Access Journals (Sweden)

S. A. Monks

2017-08-01

Full Text Available This paper documents the tropospheric chemical mechanism scheme used in the TOMCAT 3-D chemical transport model. The current scheme includes a more detailed representation of hydrocarbon chemistry than previously included in the model, with the inclusion of the emission and oxidation of ethene, propene, butane, toluene and monoterpenes. The model is evaluated against a range of surface, balloon, aircraft and satellite measurements. The model is generally able to capture the main spatial and seasonal features of high and low concentrations of carbon monoxide (CO, ozone (O3, volatile organic compounds (VOCs and reactive nitrogen. However, model biases are found in some species, some of which are common to chemistry models and some that are specific to TOMCAT and warrant further investigation. The most notable of these biases are (1 a negative bias in Northern Hemisphere (NH winter and spring CO and a positive bias in Southern Hemisphere (SH CO throughout the year, (2 a positive bias in NH O3 in summer and a negative bias at high latitudes during SH winter and (3 a negative bias in NH winter C2 and C3 alkanes and alkenes. TOMCAT global mean tropospheric hydroxyl radical (OH concentrations are higher than estimates inferred from observations of methyl chloroform but similar to, or lower than, multi-model mean concentrations reported in recent model intercomparison studies. TOMCAT shows peak OH concentrations in the tropical lower troposphere, unlike other models which show peak concentrations in the tropical upper troposphere. This is likely to affect the lifetime and transport of important trace gases and warrants further investigation.

Consequence and Resilience Modeling for Chemical Supply Chains

Science.gov (United States)

Stamber, Kevin L.; Vugrin, Eric D.; Ehlen, Mark A.; Sun, Amy C.; Warren, Drake E.; Welk, Margaret E.

2011-01-01

The U.S. chemical sector produces more than 70,000 chemicals that are essential material inputs to critical infrastructure systems, such as the energy, public health, and food and agriculture sectors. Disruptions to the chemical sector can potentially cascade to other dependent sectors, resulting in serious national consequences. To address this concern, the U.S. Department of Homeland Security (DHS) tasked Sandia National Laboratories to develop a predictive consequence modeling and simulation capability for global chemical supply chains. This paper describes that capability , which includes a dynamic supply chain simulation platform called N_ABLE(tm). The paper also presents results from a case study that simulates the consequences of a Gulf Coast hurricane on selected segments of the U.S. chemical sector. The case study identified consequences that include impacted chemical facilities, cascading impacts to other parts of the chemical sector. and estimates of the lengths of chemical shortages and recovery . Overall. these simulation results can DHS prepare for and respond to actual disruptions.

Explicit polarization: a quantum mechanical framework for developing next generation force fields.

Science.gov (United States)

Gao, Jiali; Truhlar, Donald G; Wang, Yingjie; Mazack, Michael J M; Löffler, Patrick; Provorse, Makenzie R; Rehak, Pavel

2014-09-16

Conspectus Molecular mechanical force fields have been successfully used to model condensed-phase and biological systems for a half century. By means of careful parametrization, such classical force fields can be used to provide useful interpretations of experimental findings and predictions of certain properties. Yet, there is a need to further improve computational accuracy for the quantitative prediction of biomolecular interactions and to model properties that depend on the wave functions and not just the energy terms. A new strategy called explicit polarization (X-Pol) has been developed to construct the potential energy surface and wave functions for macromolecular and liquid-phase simulations on the basis of quantum mechanics rather than only using quantum mechanical results to fit analytic force fields. In this spirit, this approach is called a quantum mechanical force field (QMFF). X-Pol is a general fragment method for electronic structure calculations based on the partition of a condensed-phase or macromolecular system into subsystems ("fragments") to achieve computational efficiency. Here, intrafragment energy and the mutual electronic polarization of interfragment interactions are treated explicitly using quantum mechanics. X-Pol can be used as a general, multilevel electronic structure model for macromolecular systems, and it can also serve as a new-generation force field. As a quantum chemical model, a variational many-body (VMB) expansion approach is used to systematically improve interfragment interactions, including exchange repulsion, charge delocalization, dispersion, and other correlation energies. As a quantum mechanical force field, these energy terms are approximated by empirical functions in the spirit of conventional molecular mechanics. This Account first reviews the formulation of X-Pol, in the full variationally correct version, in the faster embedded version, and with systematic many-body improvements. We discuss illustrative examples

Mathematical Modeling of Tin-Free Chemically-Active Antifouling Paint Behavior

DEFF Research Database (Denmark)

Yebra, Diego Meseguer; Kiil, Søren; Dam-Johansen, Kim

2006-01-01

Mathematical modeling has been used to characterize and validate the working mechanisms of tin-free, chemically-active antifouling (AF) paints. The model-based analysis of performance data from lab-scale rotary experiments has shown significant differences between antifouling technologies...... of Chemical Engineers....

Spatially explicit shallow landslide susceptibility mapping over large areas

Science.gov (United States)

Bellugi, Dino; Dietrich, William E.; Stock, Jonathan D.; McKean, Jim; Kazian, Brian; Hargrove, Paul

2011-01-01

Recent advances in downscaling climate model precipitation predictions now yield spatially explicit patterns of rainfall that could be used to estimate shallow landslide susceptibility over large areas. In California, the United States Geological Survey is exploring community emergency response to the possible effects of a very large simulated storm event and to do so it has generated downscaled precipitation maps for the storm. To predict the corresponding pattern of shallow landslide susceptibility across the state, we have used the model Shalstab (a coupled steady state runoff and infinite slope stability model) which susceptibility spatially explicit estimates of relative potential instability. Such slope stability models that include the effects of subsurface runoff on potentially destabilizing pore pressure evolution require water routing and hence the definition of upslope drainage area to each potential cell. To calculate drainage area efficiently over a large area we developed a parallel framework to scale-up Shalstab and specifically introduce a new efficient parallel drainage area algorithm which produces seamless results. The single seamless shallow landslide susceptibility map for all of California was accomplished in a short run time, and indicates that much larger areas can be efficiently modelled. As landslide maps generally over predict the extent of instability for any given storm. Local empirical data on the fraction of predicted unstable cells that failed for observed rainfall intensity can be used to specify the likely extent of hazard for a given storm. This suggests that campaigns to collect local precipitation data and detailed shallow landslide location maps after major storms could be used to calibrate models and improve their use in hazard assessment for individual storms.

The effect of explicit financial incentives on physician behavior.

Science.gov (United States)

Armour, B S; Pitts, M M; Maclean, R; Cangialose, C; Kishel, M; Imai, H; Etchason, J

2001-05-28

Managed care organizations use explicit financial incentives to influence physicians' use of resources. This has contributed to concerns regarding conflicts of interest for physicians and adverse effects on the quality of patient care. In light of recent publicized legislative and legal battles about this issue, we reviewed the literature and analyzed studies that examine the effect of these explicit financial incentives on the behavior of physicians. The method used to undertake the literature review followed the approach set forth in the Cochrane Collaboration handbook. Our literature review revealed a paucity of data on the effect of explicit financial incentives. Based on this limited evidence, explicit incentives that place individual physicians at financial risk appear to be effective in reducing physician resource use. However, the empirical evidence regarding the effectiveness of bonus payments on physician resource use is mixed. Similarly, our review revealed mixed effects of the influence of explicit financial incentives on the quality of patient care. The effect of explicit financial incentives on physician behavior is complicated by a lack of understanding of the incentive structure by the managed care organization and the physician. The lack of a universally acceptable definition of quality renders it important that future researchers identify the term explicitly.

Generating transverse response explicitly from harmonic oscillators

Science.gov (United States)

Yao, Yuan; Tang, Ying; Ao, Ping

2017-10-01

We obtain stochastic dynamics from a system-plus-bath mechanism as an extension of the Caldeira-Leggett (CL) model in the classical regime. An effective magnetic field and response functions with both longitudinal and transverse parts are exactly generated from the bath of harmonic oscillators. The effective magnetic field and transverse response are antisymmetric matrices: the former is explicitly time-independent corresponding to the geometric magnetism, while the latter can have memory. The present model can be reduced to previous representative examples of stochastic dynamics describing nonequilibrium processes. Our results demonstrate that a system coupled with a bath of harmonic oscillators is a general approach to studying stochastic dynamics, and provides a method to experimentally implement an effective magnetic field from coupling to the environment.

Formal modeling of a system of chemical reactions under uncertainty.

Science.gov (United States)

Ghosh, Krishnendu; Schlipf, John

2014-10-01

We describe a novel formalism representing a system of chemical reactions, with imprecise rates of reactions and concentrations of chemicals, and describe a model reduction method, pruning, based on the chemical properties. We present two algorithms, midpoint approximation and interval approximation, for construction of efficient model abstractions with uncertainty in data. We evaluate computational feasibility by posing queries in computation tree logic (CTL) on a prototype of extracellular-signal-regulated kinase (ERK) pathway.

Modeling Electric Double-Layers Including Chemical Reaction Effects

DEFF Research Database (Denmark)

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

2014-01-01

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

Effect of explicit representation of detailed stratigraphy on brine and gas flow at the Waste Isolation Pilot Plant

International Nuclear Information System (INIS)

Christian-Frear, T.L.; Webb, S.W.

1996-04-01

Stratigraphic units of the Salado Formation at the Waste Isolation Pilot Plant (WIPP) disposal room horizon includes various layers of halite, polyhalitic halite, argillaceous halite, clay, and anhydrite. Current models, including those used in the WIPP Performance Assessment calculations, employ a ''composite stratigraphy'' approach in modeling. This study was initiated to evaluate the impact that an explicit representation of detailed stratigraphy around the repository may have on fluid flow compared to the simplified ''composite stratigraphy'' models currently employed. Sensitivity of model results to intrinsic permeability anisotropy, interbed fracturing, two-phase characteristic curves, and gas-generation rates were studied. The results of this study indicate that explicit representation of the stratigraphy maintains higher pressures and does not allow as much fluid to leave the disposal room as compared to the ''composite stratigraphy'' approach. However, the differences are relatively small. Gas migration distances are also different between the two approaches. However, for the two cases in which explicit layering results were considerably different than the composite model (anisotropic and vapor-limited), the gas-migration distances for both models were negligible. For the cases in which gas migration distances were considerable, van Genuchten/Parker and interbed fracture, the differences between the two models were fairly insignificant. Overall, this study suggests that explicit representation of the stratigraphy in the WIPP PA models is not required for the parameter variations modeled if ''global quantities'' (e.g., disposal room pressures, net brine and gas flux into and out of disposal rooms) are the only concern

Effect of explicit representation of detailed stratigraphy on brine and gas flow at the Waste Isolation Pilot Plant

Energy Technology Data Exchange (ETDEWEB)

Christian-Frear, T.L.; Webb, S.W. [Sandia National Labs., Albuquerque, NM (United States). Geohydrology Dept.

1996-04-01

Stratigraphic units of the Salado Formation at the Waste Isolation Pilot Plant (WIPP) disposal room horizon includes various layers of halite, polyhalitic halite, argillaceous halite, clay, and anhydrite. Current models, including those used in the WIPP Performance Assessment calculations, employ a ``composite stratigraphy`` approach in modeling. This study was initiated to evaluate the impact that an explicit representation of detailed stratigraphy around the repository may have on fluid flow compared to the simplified ``composite stratigraphy`` models currently employed. Sensitivity of model results to intrinsic permeability anisotropy, interbed fracturing, two-phase characteristic curves, and gas-generation rates were studied. The results of this study indicate that explicit representation of the stratigraphy maintains higher pressures and does not allow as much fluid to leave the disposal room as compared to the ``composite stratigraphy`` approach. However, the differences are relatively small. Gas migration distances are also different between the two approaches. However, for the two cases in which explicit layering results were considerably different than the composite model (anisotropic and vapor-limited), the gas-migration distances for both models were negligible. For the cases in which gas migration distances were considerable, van Genuchten/Parker and interbed fracture, the differences between the two models were fairly insignificant. Overall, this study suggests that explicit representation of the stratigraphy in the WIPP PA models is not required for the parameter variations modeled if ``global quantities`` (e.g., disposal room pressures, net brine and gas flux into and out of disposal rooms) are the only concern.

Two-Compartment Pharmacokinetic Models for Chemical Engineers

Science.gov (United States)

Kanneganti, Kumud; Simon, Laurent

2011-01-01

The transport of potassium permanganate between two continuous-stirred vessels was investigated to help chemical and biomedical engineering students understand two-compartment pharmacokinetic models. Concepts of modeling, mass balance, parameter estimation and Laplace transform were applied to the two-unit process. A good agreement was achieved…

Everyday conceptions of object fall: explicit and tacit understanding during middle childhood.

Science.gov (United States)

Howe, Christine; Taylor Tavares, Joana; Devine, Amy

2012-03-01

Adults make erroneous predictions about object fall despite recognizing when observed displays are correct or incorrect. Prediction requires explicit engagement with conceptual knowledge, whereas recognition can be achieved through tacit processing. Therefore, it has been suggested that the greater challenge imposed by explicit engagement leads to elements of conceptual understanding being omitted from prediction that are included in recognition. Acknowledging that research with children provides a significant context for exploring this "omission hypothesis" further, this article reports two studies with 6- to 10-year-olds, each of which used prediction and recognition tasks. Study 1 (N=137) focused on understanding of direction of fall, and Study 2 (N=133) addressed speed. Although performance on the recognition tasks was generally superior to performance on the prediction tasks, qualitative differences also emerged. These differences argue against interpreting explicit level understanding purely in terms of omission of tacit constructs, and the article outlines alternative models that may account for the data. Copyright © 2011 Elsevier Inc. All rights reserved.

Development of a reactive burn model based upon an explicit visco-plastic pore collapse model

Science.gov (United States)

Bouton, Eric; Lefrançois, Alexandre; Belmas, Robert

2015-06-01

Our aim in this study is to develop a reactive burn model based upon a microscopic hot spot model to compute the initiation and shock to detonation of pressed TATB explosives. For the sake of simplicity, the hot spots are supposed to result from the viscoplastic collapse of spherical micro-voids inside the composition. Such a model has been incorporated in a lagrangian hydrodynamic code. In our calculations, 8 different pore diameters, ranging from 100 nm to 1.2 μm, have been taken into account and the porosity associated to each pore size has been deduced from the PBX-9502 void distribution derived from the SAXS. The last ingredient of our model is the burn rate that depends on two main variables. The first one is the shock pressure as proposed by the developers of the CREST model. The second one is the number of effective chemical reaction sites calculated by the microscopic model. Furthermore, the function of the reaction progress variable of the burn rate is similar to that in the SURF model proposed by Menikoff. Our burn rate has been calibrated by using pressure profile, material velocities wave forms obtained with embedded particle velocity gauges and run distance to detonation. The comparison between the numerical and experimental results is really good and sufficient to perform a wide variety of simulations including single, double shock waves and the desensitization phenomenon. In conclusion, future works are described.

Constant pH molecular dynamics of proteins in explicit solvent with proton tautomerism.

Science.gov (United States)

Goh, Garrett B; Hulbert, Benjamin S; Zhou, Huiqing; Brooks, Charles L

2014-07-01

pH is a ubiquitous regulator of biological activity, including protein-folding, protein-protein interactions, and enzymatic activity. Existing constant pH molecular dynamics (CPHMD) models that were developed to address questions related to the pH-dependent properties of proteins are largely based on implicit solvent models. However, implicit solvent models are known to underestimate the desolvation energy of buried charged residues, increasing the error associated with predictions that involve internal ionizable residue that are important in processes like hydrogen transport and electron transfer. Furthermore, discrete water and ions cannot be modeled in implicit solvent, which are important in systems like membrane proteins and ion channels. We report on an explicit solvent constant pH molecular dynamics framework based on multi-site λ-dynamics (CPHMD(MSλD)). In the CPHMD(MSλD) framework, we performed seamless alchemical transitions between protonation and tautomeric states using multi-site λ-dynamics, and designed novel biasing potentials to ensure that the physical end-states are predominantly sampled. We show that explicit solvent CPHMD(MSλD) simulations model realistic pH-dependent properties of proteins such as the Hen-Egg White Lysozyme (HEWL), binding domain of 2-oxoglutarate dehydrogenase (BBL) and N-terminal domain of ribosomal protein L9 (NTL9), and the pKa predictions are in excellent agreement with experimental values, with a RMSE ranging from 0.72 to 0.84 pKa units. With the recent development of the explicit solvent CPHMD(MSλD) framework for nucleic acids, accurate modeling of pH-dependent properties of both major class of biomolecules-proteins and nucleic acids is now possible. © 2013 Wiley Periodicals, Inc.

Towards Linking 3D SAR and Lidar Models with a Spatially Explicit Individual Based Forest Model

Science.gov (United States)

Osmanoglu, B.; Ranson, J.; Sun, G.; Armstrong, A. H.; Fischer, R.; Huth, A.

2017-12-01

In this study, we present a parameterization of the FORMIND individual-based gap model (IBGM)for old growth Atlantic lowland rainforest in La Selva, Costa Rica for the purpose of informing multisensor remote sensing techniques for above ground biomass techniques. The model was successfully parameterized and calibrated for the study site; results show that the simulated forest reproduces the structural complexity of Costa Rican rainforest based on comparisons with CARBONO inventory plot data. Though the simulated stem numbers (378) slightly underestimated the plot data (418), particularly for canopy dominant intermediate shade tolerant trees and shade tolerant understory trees, overall there was a 9.7% difference. Aboveground biomass (kg/ha) showed a 0.1% difference between the simulated forest and inventory plot dataset. The Costa Rica FORMIND simulation was then used to parameterize a spatially explicit (3D) SAR and lidar backscatter models. The simulated forest stands were used to generate a Look Up Table as a tractable means to estimate aboveground forest biomass for these complex forests. Various combinations of lidar and radar variables were evaluated in the LUT inversion. To test the capability of future data for estimation of forest height and biomass, we considered data of 1) L- (or P-) band polarimetric data (backscattering coefficients of HH, HV and VV); 2) L-band dual-pol repeat-pass InSAR data (HH/HV backscattering coefficients and coherences, height of scattering phase center at HH and HV using DEM or surface height from lidar data as reference); 3) P-band polarimetric InSAR data (canopy height from inversion of PolInSAR data or use the coherences and height of scattering phase center at HH, HV and VV); 4) various height indices from waveform lidar data); and 5) surface and canopy top height from photon-counting lidar data. The methods for parameterizing the remote sensing models with the IBGM and developing Look Up Tables will be discussed. Results

Chemical Kinetic Models for Advanced Engine Combustion

Energy Technology Data Exchange (ETDEWEB)

Pitz, William J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Mehl, Marco [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Westbrook, Charles K. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

2014-10-22

The objectives for this project are as follows: Develop detailed chemical kinetic models for fuel components used in surrogate fuels for compression ignition (CI), homogeneous charge compression ignition (HCCI) and reactivity-controlled compression-ignition (RCCI) engines; and Combine component models into surrogate fuel models to represent real transportation fuels. Use them to model low-temperature combustion strategies in HCCI, RCCI, and CI engines that lead to low emissions and high efficiency.

Modeling Implicit and Explicit Memory.

NARCIS (Netherlands)

Raaijmakers, J.G.W.; Ohta, N.; Izawa, C.

2005-01-01

Mathematical models of memory are useful for describing basic processes of memory in a way that enables generalization across a number of experimental paradigms. Models that have these characteristics do not just engage in empirical curve-fitting, but may also provide explanations for puzzling

Explicit and implicit reinforcement learning across the psychosis spectrum.

Science.gov (United States)

Barch, Deanna M; Carter, Cameron S; Gold, James M; Johnson, Sheri L; Kring, Ann M; MacDonald, Angus W; Pizzagalli, Diego A; Ragland, J Daniel; Silverstein, Steven M; Strauss, Milton E

2017-07-01

Motivational and hedonic impairments are core features of a variety of types of psychopathology. An important aspect of motivational function is reinforcement learning (RL), including implicit (i.e., outside of conscious awareness) and explicit (i.e., including explicit representations about potential reward associations) learning, as well as both positive reinforcement (learning about actions that lead to reward) and punishment (learning to avoid actions that lead to loss). Here we present data from paradigms designed to assess both positive and negative components of both implicit and explicit RL, examine performance on each of these tasks among individuals with schizophrenia, schizoaffective disorder, and bipolar disorder with psychosis, and examine their relative relationships to specific symptom domains transdiagnostically. None of the diagnostic groups differed significantly from controls on the implicit RL tasks in either bias toward a rewarded response or bias away from a punished response. However, on the explicit RL task, both the individuals with schizophrenia and schizoaffective disorder performed significantly worse than controls, but the individuals with bipolar did not. Worse performance on the explicit RL task, but not the implicit RL task, was related to worse motivation and pleasure symptoms across all diagnostic categories. Performance on explicit RL, but not implicit RL, was related to working memory, which accounted for some of the diagnostic group differences. However, working memory did not account for the relationship of explicit RL to motivation and pleasure symptoms. These findings suggest transdiagnostic relationships across the spectrum of psychotic disorders between motivation and pleasure impairments and explicit RL. (PsycINFO Database Record (c) 2017 APA, all rights reserved).

Co-occurrence of social anxiety and depression symptoms in adolescence : differential links with implicit and explicit self-esteem?

NARCIS (Netherlands)

de Jong, P. J.; Sportel, B. E.; de Hullu, E.; Nauta, M. H.

Background. Social anxiety and depression often co-occur. As low self-esteem has been identified as a risk factor for both types of symptoms, it may help to explain their co-morbidity. Current dual process models of psychopathology differentiate between explicit and implicit self-esteem. Explicit

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

Science.gov (United States)

Cheng, Maurice M. W.

2018-01-01

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

Implicit and explicit prosocial motivation as antecedents of volunteering : The moderating role of parenthood

NARCIS (Netherlands)

Aydinli, A.; Bender, M.; Chasiotis, A.; van de Vijver, F.J.R.; Cemalcilar, Z.

2015-01-01

We test a model proposing that having children influences motivational pathways of volunteering in the same way across two different cultures. The model posits that parents’ engagement in volunteering is driven by implicit, whereas non-parents’ engagement in volunteering is related to explicit

Learning of Chemical Equilibrium through Modelling-Based Teaching

Science.gov (United States)

Maia, Poliana Flavia; Justi, Rosaria

2009-01-01

This paper presents and discusses students' learning process of chemical equilibrium from a modelling-based approach developed from the use of the "Model of Modelling" diagram. The investigation was conducted in a regular classroom (students 14-15 years old) and aimed at discussing how modelling-based teaching can contribute to students…

Spatially explicit models of full-season productivity and implications for landscape management of Golden-winged Warblers in the western Great Lakes Region: Chapter 9

Science.gov (United States)

Peterson, Sean M.; Streby, Henry M.; Andersen, David E.

2016-01-01

The relationship between landscape structure and composition and full-season productivity (FSP) is poorly understood for most birds. For species of high conservation concern, insight into how productivity is related to landscape structure and composition can be used to develop more effective conservation strategies that increase recruitment. We monitored nest productivity and fledgling survival of Golden-winged Warblers (Vermivora chrysoptera), a species of high conservation concern, in managed forest landscapes at two sites in northern Minnesota, and one site in southeastern Manitoba, Canada from 2010 to 2012. We used logistic exposure models to identify the influence of landscape structure and composition on nest productivity and fledgling survival. We used the models to predict spatially explicit, FSP across our study sites to identify areas of low relative productivity that could be targeted for management. We then used our models of spatially explicit, FSP to simulate the impact of potential management actions on our study sites with the goal of increasing total population productivity. Unlike previous studies that suggested wetland cover types provide higher quality breeding habitat for Golden-winged Warblers, our models predicted 14% greater productivity in upland cover types. Simulated succession of a 9-ha grassland patch to a shrubby upland suitable for nesting increased the total number of fledglings produced by that patch and adjacent upland shrublands by 30%, despite decreasing individual productivity by 13%. Further simulated succession of the same patch described above into deciduous forest reduced the total number of fledglings produced to independence on a landscape by 18% because of a decrease in the area available for nesting. Simulated reduction in the cumulative length of shrubby edge within a 50-m radius of any location in our landscapes from 0.6 to 0.3 km increased FSP by 5%. Our models demonstrated that the effects of any single management

Chemical evolution of Local Group dwarf galaxies in a cosmological context - I. A new modelling approach and its application to the Sculptor dwarf spheroidal galaxy

Science.gov (United States)

Romano, Donatella; Starkenburg, Else

2013-09-01

We present a new approach for chemical evolution modelling, specifically designed to investigate the chemical properties of dwarf galaxies in a full cosmological framework. In particular, we focus on the Sculptor dwarf spheroidal galaxy, for which a wealth of observational data exists, as a test bed for our model. We select four candidate Sculptor-like galaxies from the satellite galaxy catalogue generated by implementation of a version of the Munich semi-analytic model for galaxy formation on the level 2 Aquarius dark matter simulations and use the mass assembly and star formation histories predicted for these four systems as an input for the chemical evolution code. We follow explicitly the evolution of several chemical elements, both in the cold gas out of which the stars form and in the hot medium residing in the halo. We take into account in detail the lifetimes of stars of different initial masses, the distribution of the delay times for Type Ia supernova explosions and the dependence of the stellar yields from the initial metallicity of the stars. We allow large fractions of metals to be deposited into the hot phase, either directly as stars die or through reheated gas flows powered by supernova explosions. We find that, in order to reproduce both the observed metallicity distribution function and the observed abundance ratios of long-lived stars of Sculptor, large fractions of the reheated metals must never re-enter regions of active star formation. With this prescription, all the four analogues to the Sculptor dwarf spheroidal galaxy extracted from the simulated satellites catalogue on the basis of luminosity and stellar population ages are found to reasonably match the detailed chemical properties of real Sculptor stars. However, all model galaxies do severely underestimate the fraction of very metal poor stars observed in Sculptor. Our analysis thus sets further constraints on the semi-analytical models and, at large, on possible metal enrichment

Assessment of the Simulated Molecular Composition with the GECKO-A Modeling Tool Using Chamber Observations for α-Pinene.

Science.gov (United States)

Aumont, B.; Camredon, M.; Isaacman-VanWertz, G. A.; Karam, C.; Valorso, R.; Madronich, S.; Kroll, J. H.

2016-12-01

Gas phase oxidation of VOC is a gradual process leading to the formation of multifunctional organic compounds, i.e., typically species with higher oxidation state, high water solubility and low volatility. These species contribute to the formation of secondary organic aerosols (SOA) viamultiphase processes involving a myriad of organic species that evolve through thousands of reactions and gas/particle mass exchanges. Explicit chemical mechanisms reflect the understanding of these multigenerational oxidation steps. These mechanisms rely directly on elementary reactions to describe the chemical evolution and track the identity of organic carbon through various phases down to ultimate oxidation products. The development, assessment and improvement of such explicit schemes is a key issue, as major uncertainties remain on the chemical pathways involved during atmospheric oxidation of organic matter. An array of mass spectrometric techniques (CIMS, PTRMS, AMS) was recently used to track the composition of organic species during α-pinene oxidation in the MIT environmental chamber, providing an experimental database to evaluate and improve explicit mechanisms. In this study, the GECKO-A tool (Generator for Explicit Chemistry and Kinetics of Organics in the Atmosphere) is used to generate fully explicit oxidation schemes for α-pinene multiphase oxidation simulating the MIT experiment. The ability of the GECKO-A chemical scheme to explain the organic molecular composition in the gas and the condensed phases is explored. First results of this model/observation comparison at the molecular level will be presented.

On microscopic simulations of systems with model chemical reactions

International Nuclear Information System (INIS)

Gorecki, J.; Gorecka, J.N.

1998-01-01

Large scale computer simulations of model chemical systems play the role of idealized experiments in which theories may be tested. In this paper we present two applications of microscopic simulations based on the reactive hard sphere model. We investigate the influence of internal fluctuations on an oscillating chemical system and observe how they modify the phase portrait of it. Another application, we consider, is concerned with the propagation of a chemical wave front associated with a thermally activated reaction. It is shown that the nonequilibrium effects increase the front velocity if compared with the velocity of the front generated by a nonactivated process characterized by the same rate constant. (author)

Measuring Explicit Word Learning of Preschool Children: A Development Study.

Science.gov (United States)

Kelley, Elizabeth Spencer

2017-08-15

The purpose of this article is to present preliminary results related to the development of a new measure of explicit word learning. The measure incorporated elements of explicit vocabulary instruction and dynamic assessment and was designed to be sensitive to differences in word learning skill and to be feasible for use in clinical settings. The explicit word learning measure included brief teaching trials and repeated fine-grained measurement of semantic knowledge and production of 3 novel words (2 verbs and 1 adjective). Preschool children (N = 23) completed the measure of explicit word learning; standardized, norm-referenced measures of expressive and receptive vocabulary; and an incidental word learning task. The measure of explicit word learning provided meaningful information about word learning. Performance on the explicit measure was related to existing vocabulary knowledge and incidental word learning. Findings from this development study indicate that further examination of the measure of explicit word learning is warranted. The measure may have the potential to identify children who are poor word learners. https://doi.org/10.23641/asha.5170738.

Satlc model lesson for teaching and learning complex ...

African Journals Online (AJOL)

Environmental chemistry is one of the disciplines of Science. For the goal of the deep learning of the subject, it is indispensable to present perception and models of chemical behaviour explicitly. This can be accomplished by giving careful consideration to the development of concepts such that newer approaches are given ...

Towards anatomic scale agent-based modeling with a massively parallel spatially explicit general-purpose model of enteric tissue (SEGMEnT_HPC).

Science.gov (United States)

Cockrell, Robert Chase; Christley, Scott; Chang, Eugene; An, Gary

2015-01-01

Perhaps the greatest challenge currently facing the biomedical research community is the ability to integrate highly detailed cellular and molecular mechanisms to represent clinical disease states as a pathway to engineer effective therapeutics. This is particularly evident in the representation of organ-level pathophysiology in terms of abnormal tissue structure, which, through histology, remains a mainstay in disease diagnosis and staging. As such, being able to generate anatomic scale simulations is a highly desirable goal. While computational limitations have previously constrained the size and scope of multi-scale computational models, advances in the capacity and availability of high-performance computing (HPC) resources have greatly expanded the ability of computational models of biological systems to achieve anatomic, clinically relevant scale. Diseases of the intestinal tract are exemplary examples of pathophysiological processes that manifest at multiple scales of spatial resolution, with structural abnormalities present at the microscopic, macroscopic and organ-levels. In this paper, we describe a novel, massively parallel computational model of the gut, the Spatially Explicitly General-purpose Model of Enteric Tissue_HPC (SEGMEnT_HPC), which extends an existing model of the gut epithelium, SEGMEnT, in order to create cell-for-cell anatomic scale simulations. We present an example implementation of SEGMEnT_HPC that simulates the pathogenesis of ileal pouchitis, and important clinical entity that affects patients following remedial surgery for ulcerative colitis.

Analyzing key constraints to biogas production from crop residues and manure in the EU—A spatially explicit model

Science.gov (United States)

Persson, U. Martin

2017-01-01

This paper presents a spatially explicit method for making regional estimates of the potential for biogas production from crop residues and manure, accounting for key technical, biochemical, environmental and economic constraints. Methods for making such estimates are important as biofuels from agricultural residues are receiving increasing policy support from the EU and major biogas producers, such as Germany and Italy, in response to concerns over unintended negative environmental and social impacts of conventional biofuels. This analysis comprises a spatially explicit estimate of crop residue and manure production for the EU at 250 m resolution, and a biogas production model accounting for local constraints such as the sustainable removal of residues, transportation of substrates, and the substrates’ biochemical suitability for anaerobic digestion. In our base scenario, the EU biogas production potential from crop residues and manure is about 0.7 EJ/year, nearly double the current EU production of biogas from agricultural substrates, most of which does not come from residues or manure. An extensive sensitivity analysis of the model shows that the potential could easily be 50% higher or lower, depending on the stringency of economic, technical and biochemical constraints. We find that the potential is particularly sensitive to constraints on the substrate mixtures’ carbon-to-nitrogen ratio and dry matter concentration. Hence, the potential to produce biogas from crop residues and manure in the EU depends to large extent on the possibility to overcome the challenges associated with these substrates, either by complementing them with suitable co-substrates (e.g. household waste and energy crops), or through further development of biogas technology (e.g. pretreatment of substrates and recirculation of effluent). PMID:28141827

Analyzing key constraints to biogas production from crop residues and manure in the EU-A spatially explicit model.

Science.gov (United States)

Einarsson, Rasmus; Persson, U Martin

2017-01-01

This paper presents a spatially explicit method for making regional estimates of the potential for biogas production from crop residues and manure, accounting for key technical, biochemical, environmental and economic constraints. Methods for making such estimates are important as biofuels from agricultural residues are receiving increasing policy support from the EU and major biogas producers, such as Germany and Italy, in response to concerns over unintended negative environmental and social impacts of conventional biofuels. This analysis comprises a spatially explicit estimate of crop residue and manure production for the EU at 250 m resolution, and a biogas production model accounting for local constraints such as the sustainable removal of residues, transportation of substrates, and the substrates' biochemical suitability for anaerobic digestion. In our base scenario, the EU biogas production potential from crop residues and manure is about 0.7 EJ/year, nearly double the current EU production of biogas from agricultural substrates, most of which does not come from residues or manure. An extensive sensitivity analysis of the model shows that the potential could easily be 50% higher or lower, depending on the stringency of economic, technical and biochemical constraints. We find that the potential is particularly sensitive to constraints on the substrate mixtures' carbon-to-nitrogen ratio and dry matter concentration. Hence, the potential to produce biogas from crop residues and manure in the EU depends to large extent on the possibility to overcome the challenges associated with these substrates, either by complementing them with suitable co-substrates (e.g. household waste and energy crops), or through further development of biogas technology (e.g. pretreatment of substrates and recirculation of effluent).

Analyzing key constraints to biogas production from crop residues and manure in the EU-A spatially explicit model.

Directory of Open Access Journals (Sweden)

Rasmus Einarsson

Full Text Available This paper presents a spatially explicit method for making regional estimates of the potential for biogas production from crop residues and manure, accounting for key technical, biochemical, environmental and economic constraints. Methods for making such estimates are important as biofuels from agricultural residues are receiving increasing policy support from the EU and major biogas producers, such as Germany and Italy, in response to concerns over unintended negative environmental and social impacts of conventional biofuels. This analysis comprises a spatially explicit estimate of crop residue and manure production for the EU at 250 m resolution, and a biogas production model accounting for local constraints such as the sustainable removal of residues, transportation of substrates, and the substrates' biochemical suitability for anaerobic digestion. In our base scenario, the EU biogas production potential from crop residues and manure is about 0.7 EJ/year, nearly double the current EU production of biogas from agricultural substrates, most of which does not come from residues or manure. An extensive sensitivity analysis of the model shows that the potential could easily be 50% higher or lower, depending on the stringency of economic, technical and biochemical constraints. We find that the potential is particularly sensitive to constraints on the substrate mixtures' carbon-to-nitrogen ratio and dry matter concentration. Hence, the potential to produce biogas from crop residues and manure in the EU depends to large extent on the possibility to overcome the challenges associated with these substrates, either by complementing them with suitable co-substrates (e.g. household waste and energy crops, or through further development of biogas technology (e.g. pretreatment of substrates and recirculation of effluent.

Explicit mentalizing mechanisms and their adaptive role in memory conformity.

Directory of Open Access Journals (Sweden)

Rebecca Wheeler

Full Text Available Memory conformity occurs when an individual endorses what other individuals remember about past events. Research on memory conformity is currently dominated by a 'forensic' perspective, which views the phenomenon as inherently undesirable. This is because conformity not only distorts the accuracy of an individual's memory, but also produces false corroboration between individuals, effects that act to undermine criminal justice systems. There is growing awareness, however, that memory conformity may be interpreted more generally as an adaptive social behavior regulated by explicit mentalizing mechanisms. Here, we provide novel evidence in support of this emerging alternative theoretical perspective. We carried out a memory conformity experiment which revealed that explicit belief-simulation (i.e. using one's own beliefs to model what other people believe systematically biases conformity towards like-minded individuals, even when there is no objective evidence that they have a more accurate memory than dissimilar individuals. We suggest that this bias is functional, i.e. adaptive, to the extent that it fosters trust, and hence cooperation, between in-group versus out-group individuals. We conclude that memory conformity is, in more fundamental terms, a highly desirable product of explicit mentalizing mechanisms that promote adaptive forms of social learning and cooperation.

Explicit Supersymmetry Breaking on Boundaries of Warped Extra Dimensions

Energy Technology Data Exchange (ETDEWEB)

Hall, Lawrence J.; Nomura, Yasunori; Okui, Takemichi; Oliver, Steven J.

2003-02-25

Explicit supersymmetry breaking is studied in higher dimensional theories by having boundaries respect only a subgroup of the bulk symmetry. If the boundary symmetry is the maximal subgroup allowed by the boundary conditions imposed on the fields, then the symmetry can be consistently gauged; otherwise gauging leads to an inconsistent theory. In a warped fifth dimension, an explicit breaking of all bulk supersymmetries by the boundaries is found to be inconsistent with gauging; unlike the case of flat 5D, complete supersymmetry breaking by boundary conditions is not consistent with supergravity. Despite this result, the low energy effective theory resulting from boundary supersymmetry breaking becomes consistent in the limit where gravity decouples, and such models are explored in the hope that some way of successfully incorporating gravity can be found. A warped constrained standard model leads to a theory with one Higgs boson with mass expected close to the experimental limit. A unified theory in a warped fifth dimension is studied with boundary breaking of both SU(5) gauge symmetry and supersymmetry. The usual supersymmetric predictionfor gauge coupling unification holds even though the TeV spectrum is quite unlike the MSSM. Such a theory may unify matter and Higgs in the same SU(5) hypermultiplet.

Thermal-chemical Mantle Convection Models With Adaptive Mesh Refinement

Science.gov (United States)

Leng, W.; Zhong, S.

2008-12-01

In numerical modeling of mantle convection, resolution is often crucial for resolving small-scale features. New techniques, adaptive mesh refinement (AMR), allow local mesh refinement wherever high resolution is needed, while leaving other regions with relatively low resolution. Both computational efficiency for large- scale simulation and accuracy for small-scale features can thus be achieved with AMR. Based on the octree data structure [Tu et al. 2005], we implement the AMR techniques into the 2-D mantle convection models. For pure thermal convection models, benchmark tests show that our code can achieve high accuracy with relatively small number of elements both for isoviscous cases (i.e. 7492 AMR elements v.s. 65536 uniform elements) and for temperature-dependent viscosity cases (i.e. 14620 AMR elements v.s. 65536 uniform elements). We further implement tracer-method into the models for simulating thermal-chemical convection. By appropriately adding and removing tracers according to the refinement of the meshes, our code successfully reproduces the benchmark results in van Keken et al. [1997] with much fewer elements and tracers compared with uniform-mesh models (i.e. 7552 AMR elements v.s. 16384 uniform elements, and ~83000 tracers v.s. ~410000 tracers). The boundaries of the chemical piles in our AMR code can be easily refined to the scales of a few kilometers for the Earth's mantle and the tracers are concentrated near the chemical boundaries to precisely trace the evolvement of the boundaries. It is thus very suitable for our AMR code to study the thermal-chemical convection problems which need high resolution to resolve the evolvement of chemical boundaries, such as the entrainment problems [Sleep, 1988].

Chempy: A flexible chemical evolution model for abundance fitting. Do the Sun's abundances alone constrain chemical evolution models?

Science.gov (United States)

Rybizki, Jan; Just, Andreas; Rix, Hans-Walter

2017-09-01

Elemental abundances of stars are the result of the complex enrichment history of their galaxy. Interpretation of observed abundances requires flexible modeling tools to explore and quantify the information about Galactic chemical evolution (GCE) stored in such data. Here we present Chempy, a newly developed code for GCE modeling, representing a parametrized open one-zone model within a Bayesian framework. A Chempy model is specified by a set of five to ten parameters that describe the effective galaxy evolution along with the stellar and star-formation physics: for example, the star-formation history (SFH), the feedback efficiency, the stellar initial mass function (IMF), and the incidence of supernova of type Ia (SN Ia). Unlike established approaches, Chempy can sample the posterior probability distribution in the full model parameter space and test data-model matches for different nucleosynthetic yield sets. It is essentially a chemical evolution fitting tool. We straightforwardly extend Chempy to a multi-zone scheme. As an illustrative application, we show that interesting parameter constraints result from only the ages and elemental abundances of the Sun, Arcturus, and the present-day interstellar medium (ISM). For the first time, we use such information to infer the IMF parameter via GCE modeling, where we properly marginalize over nuisance parameters and account for different yield sets. We find that 11.6+ 2.1-1.6% of the IMF explodes as core-collapse supernova (CC-SN), compatible with Salpeter (1955, ApJ, 121, 161). We also constrain the incidence of SN Ia per 103M⊙ to 0.5-1.4. At the same time, this Chempy application shows persistent discrepancies between predicted and observed abundances for some elements, irrespective of the chosen yield set. These cannot be remedied by any variations of Chempy's parameters and could be an indication of missing nucleosynthetic channels. Chempy could be a powerful tool to confront predictions from stellar

Cycling indices for ecosystem models

International Nuclear Information System (INIS)

Carney, J.H.; Gardner, R.H.; Mankin, J.B.; DeAngelis, D.L.

1979-01-01

The study of ecosystems is aided by representing structural and functional groups of organisms or processes as discrete components. A complex compartment model will explicitly map pathways from one compartment to another and specify transfer rates. This quantitative description allows insight into the dynamics of flow of nutrients, toxic chemicals, radionuclides, or energy. Three new indices that calculate compartment-specific probabilities of occurrence and recycling and illustrate the problem of applying these indices to ecosystem models are presented

Decadal shifts of East Asian summer monsoon in a climate model free of explicit GHGs and aerosols

Science.gov (United States)

Lin, Renping; Zhu, Jiang; Zheng, Fei

2016-12-01

The East Asian summer monsoon (EASM) experienced decadal transitions over the past few decades, and the associated "wetter-South-drier-North" shifts in rainfall patterns in China significantly affected the social and economic development in China. Two viewpoints stand out to explain these decadal shifts, regarding the shifts either a result of internal variability of climate system or that of external forcings (e.g. greenhouse gases (GHGs) and anthropogenic aerosols). However, most climate models, for example, the Atmospheric Model Intercomparison Project (AMIP)-type simulations and the Coupled Model Intercomparison Project (CMIP)-type simulations, fail to simulate the variation patterns, leaving the mechanisms responsible for these shifts still open to dispute. In this study, we conducted a successful simulation of these decadal transitions in a coupled model where we applied ocean data assimilation in the model free of explicit aerosols and GHGs forcing. The associated decadal shifts of the three-dimensional spatial structure in the 1990s, including the eastward retreat, the northward shift of the western Pacific subtropical high (WPSH), and the south-cool-north-warm pattern of the upper-level tropospheric temperature, were all well captured. Our simulation supports the argument that the variations of the oceanic fields are the dominant factor responsible for the EASM decadal transitions.

A chemical model for the interstellar medium in galaxies

OpenAIRE

Bovino, S.; Grassi, Tommaso; Capelo, P. R.; Schleicher, D. R. G.; Banerjee, R.

2016-01-01

Aims: We present and test chemical models for three-dimensional hydrodynamical simulations of galaxies. We explore the effect of changing key parameters such as metallicity, radiation, and non-equilibrium versus equilibrium metal cooling approximations on the transition between the gas phases in the interstellar medium. Methods: The microphysics was modelled by employing the public chemistry package KROME, and the chemical networks were tested to work in a wide range of densities and temp...

Implicit vs. Explicit Trust in Social Matrix Factorization

NARCIS (Netherlands)

Fazeli, Soude; Loni, Babak; Bellogin, Alejandro; Drachsler, Hendrik; Sloep, Peter

2014-01-01

Incorporating social trust in Matrix Factorization (MF) methods demonstrably improves accuracy of rating prediction. Such approaches mainly use the trust scores explicitly expressed by users. However, it is often challenging to have users provide explicit trust scores of each other. There exist

Spatially explicit modeling of greater sage-grouse (Centrocercus urophasianus) habitat in Nevada and northeastern California: a decision-support tool for management

Science.gov (United States)

Coates, Peter S.; Casazza, Michael L.; Brussee, Brianne E.; Ricca, Mark A.; Gustafson, K. Benjamin; Overton, Cory T.; Sanchez-Chopitea, Erika; Kroger, Travis; Mauch, Kimberly; Niell, Lara; Howe, Kristy; Gardner, Scott; Espinosa, Shawn; Delehanty, David J.

2014-01-01

Greater sage-grouse (Centrocercus urophasianus, hereafter referred to as “sage-grouse”) populations are declining throughout the sagebrush (Artemisia spp.) ecosystem, including millions of acres of potential habitat across the West. Habitat maps derived from empirical data are needed given impending listing decisions that will affect both sage-grouse population dynamics and human land-use restrictions. This report presents the process for developing spatially explicit maps describing relative habitat suitability for sage-grouse in Nevada and northeastern California. Maps depicting habitat suitability indices (HSI) values were generated based on model-averaged resource selection functions informed by more than 31,000 independent telemetry locations from more than 1,500 radio-marked sage-grouse across 12 project areas in Nevada and northeastern California collected during a 15-year period (1998–2013). Modeled habitat covariates included land cover composition, water resources, habitat configuration, elevation, and topography, each at multiple spatial scales that were relevant to empirically observed sage-grouse movement patterns. We then present an example of how the HSI can be delineated into categories. Specifically, we demonstrate that the deviation from the mean can be used to classify habitat suitability into three categories of habitat quality (high, moderate, and low) and one non-habitat category. The classification resulted in an agreement of 93–97 percent for habitat versus non-habitat across a suite of independent validation datasets. Lastly, we provide an example of how space use models can be integrated with habitat models to help inform conservation planning. In this example, we combined probabilistic breeding density with a non-linear probability of occurrence relative to distance to nearest lek (traditional breeding ground) using count data to calculate a composite space use index (SUI). The SUI was then classified into two categories of use

Modeling food matrix effects on chemical reactivity: Challenges and perspectives.

Science.gov (United States)

Capuano, Edoardo; Oliviero, Teresa; van Boekel, Martinus A J S

2017-06-29

The same chemical reaction may be different in terms of its position of the equilibrium (i.e., thermodynamics) and its kinetics when studied in different foods. The diversity in the chemical composition of food and in its structural organization at macro-, meso-, and microscopic levels, that is, the food matrix, is responsible for this difference. In this viewpoint paper, the multiple, and interconnected ways the food matrix can affect chemical reactivity are summarized. Moreover, mechanistic and empirical approaches to explain and predict the effect of food matrix on chemical reactivity are described. Mechanistic models aim to quantify the effect of food matrix based on a detailed understanding of the chemical and physical phenomena occurring in food. Their applicability is limited at the moment to very simple food systems. Empirical modeling based on machine learning combined with data-mining techniques may represent an alternative, useful option to predict the effect of the food matrix on chemical reactivity and to identify chemical and physical properties to be further tested. In such a way the mechanistic understanding of the effect of the food matrix on chemical reactions can be improved.

Modeling chemical reactions for drug design.

Science.gov (United States)

Gasteiger, Johann

2007-01-01

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

The impact of convection in the West African monsoon region on global weather forecasts - explicit vs. parameterised convection simulations using the ICON model

Science.gov (United States)

Pante, Gregor; Knippertz, Peter

2017-04-01

The West African monsoon is the driving element of weather and climate during summer in the Sahel region. It interacts with mesoscale convective systems (MCSs) and the African easterly jet and African easterly waves. Poor representation of convection in numerical models, particularly its organisation on the mesoscale, can result in unrealistic forecasts of the monsoon dynamics. Arguably, the parameterisation of convection is one of the main deficiencies in models over this region. Overall, this has negative impacts on forecasts over West Africa itself but may also affect remote regions, as waves originating from convective heating are badly represented. Here we investigate those remote forecast impacts based on daily initialised 10-day forecasts for July 2016 using the ICON model. One set of simulations employs the default setup of the global model with a horizontal grid spacing of 13 km. It is compared with simulations using the 2-way nesting capability of ICON. A second model domain over West Africa (the nest) with 6.5 km grid spacing is sufficient to explicitly resolve MCSs in this region. In the 2-way nested simulations, the prognostic variables of the global model are influenced by the results of the nest through relaxation. The nest with explicit convection is able to reproduce single MCSs much more realistically compared to the stand-alone global simulation with parameterised convection. Explicit convection leads to cooler temperatures in the lower troposphere (below 500 hPa) over the northern Sahel due to stronger evaporational cooling. Overall, the feedback of dynamic variables from the nest to the global model shows clear positive effects when evaluating the output of the global domain of the 2-way nesting simulation and the output of the stand-alone global model with ERA-Interim re-analyses. Averaged over the 2-way nested region, bias and root mean squared error (RMSE) of temperature, geopotential, wind and relative humidity are significantly reduced in

Center for Integrated Nanotechnologies (CINT) Chemical Release Modeling Evaluation

Energy Technology Data Exchange (ETDEWEB)

Stirrup, Timothy Scott [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

2016-12-20

This evaluation documents the methodology and results of chemical release modeling for operations at Building 518, Center for Integrated Nanotechnologies (CINT) Core Facility. This evaluation is intended to supplement an update to the CINT [Standalone] Hazards Analysis (SHA). This evaluation also updates the original [Design] Hazards Analysis (DHA) completed in 2003 during the design and construction of the facility; since the original DHA, additional toxic materials have been evaluated and modeled to confirm the continued low hazard classification of the CINT facility and operations. This evaluation addresses the potential catastrophic release of the current inventory of toxic chemicals at Building 518 based on a standard query in the Chemical Information System (CIS).

Modeling of chemical exergy of agricultural biomass using improved general regression neural network

International Nuclear Information System (INIS)

Huang, Y.W.; Chen, M.Q.; Li, Y.; Guo, J.

2016-01-01

A comprehensive evaluation for energy potential contained in agricultural biomass was a vital step for energy utilization of agricultural biomass. The chemical exergy of typical agricultural biomass was evaluated based on the second law of thermodynamics. The chemical exergy was significantly influenced by C and O elements rather than H element. The standard entropy of the samples also was examined based on their element compositions. Two predicted models of the chemical exergy were developed, which referred to a general regression neural network model based upon the element composition, and a linear model based upon the high heat value. An auto-refinement algorithm was firstly developed to improve the performance of regression neural network model. The developed general regression neural network model with K-fold cross-validation had a better ability for predicting the chemical exergy than the linear model, which had lower predicted errors (±1.5%). - Highlights: • Chemical exergies of agricultural biomass were evaluated based upon fifty samples. • Values for the standard entropy of agricultural biomass samples were calculated. • A linear relationship between chemical exergy and HHV of samples was detected. • An improved GRNN prediction model for the chemical exergy of biomass was developed.

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

International Nuclear Information System (INIS)

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

Attitudinal effects of degrading themes and sexual explicitness in video materials.

Science.gov (United States)

Golde, J A; Strassberg, D S; Turner, C M; Lowe, K

2000-07-01

This study examined the independent and interactive effects of sexual explicitness and degrading themes toward women on mens' attitudes following exposure to video presentations of male-female interactions. Subjects were 83 male college students who viewed video vignettes under one of four stimulus conditions: (a) sexually explicit/degrading, (b) sexually explicit/nondegrading, (c) nonexplicit/degrading, and (d) nonexplicit/nondegrading. Results revealed that men exposed to degrading material, regardless of explicitness, were significantly more likely to express attitudes supportive of rape, while explicitness had no significant main or interactive effect on these attitudes. Further, the interaction of explicitness with degradation was found to impact scores on a measure of sexual callousness. Theoretical and clinical implications of these findings are discussed.

Towards consensus in comparative chemical characterization modeling for LCIA

DEFF Research Database (Denmark)

Hauschild, Michael Zwicky; Bachmann, Till; Huijbregts, Mark

2006-01-01

work within, for instance, the OECD, and guidance from a series of expert workshops held between 2002 and 2005, preliminary guidelines focusing on chemical fate, and human and ecotoxic effects were established. For further elaboration of the fate-, exposure- and effect-sides of the modeling, six models...... by the Task Force and the model providers. While the compared models and their differences are important tools to further advance LCA science, the consensus model is intended to provide a generally agreed and scientifically sound method to calculate consistent characterization factors for use in LCA practice...... and to be the basis of the “recommended practice” for calculation of characterization factors for chemicals under authority of the UNEP/SETAC Life Cycle Initiative....

Modeling warfare in social animals: a "chemical" approach.

Science.gov (United States)

Santarlasci, Alisa; Martelloni, Gianluca; Frizzi, Filippo; Santini, Giacomo; Bagnoli, Franco

2014-01-01

We present here a general method for modelling the dynamics of battles among social animals. The proposed method exploits the procedures widely used to model chemical reactions, but still uncommon in behavioural studies. We applied this methodology to the interpretation of experimental observations of battles between two species of ants (Lasius neglectus and Lasius paralienus), but this scheme may have a wider applicability and can be extended to other species as well. We performed two types of experiment labelled as interaction and mortality. The interaction experiments are designed to obtain information on the combat dynamics and lasted one hour. The mortality ones provide information on the casualty rates of the two species and lasted five hours. We modelled the interactions among ants using a chemical model which considers the single ant individuals and fighting groups analogously to atoms and molecules. The mean-field behaviour of the model is described by a set of non-linear differential equations. We also performed stochastic simulations of the corresponding agent-based model by means of the Gillespie event-driven integration scheme. By fitting the stochastic trajectories with the deterministic model, we obtained the probability distribution of the reaction parameters. The main result that we obtained is a dominance phase diagram, that gives the average trajectory of a generic battle, for an arbitrary number of opponents. This phase diagram was validated with some extra experiments. With respect to other war models (e.g., Lanchester's ones), our chemical model considers all phases of the battle and not only casualties. This allows a more detailed description of the battle (with a larger number of parameters), allowing the development of more sophisticated models (e.g., spatial ones), with the goal of distinguishing collective effects from the strategic ones.

Modeling Warfare in Social Animals: A "Chemical" Approach

Science.gov (United States)

Santarlasci, Alisa; Martelloni, Gianluca; Frizzi, Filippo; Santini, Giacomo; Bagnoli, Franco

2014-01-01

We present here a general method for modelling the dynamics of battles among social animals. The proposed method exploits the procedures widely used to model chemical reactions, but still uncommon in behavioural studies. We applied this methodology to the interpretation of experimental observations of battles between two species of ants (Lasius neglectus and Lasius paralienus), but this scheme may have a wider applicability and can be extended to other species as well. We performed two types of experiment labelled as interaction and mortality. The interaction experiments are designed to obtain information on the combat dynamics and lasted one hour. The mortality ones provide information on the casualty rates of the two species and lasted five hours. We modelled the interactions among ants using a chemical model which considers the single ant individuals and fighting groups analogously to atoms and molecules. The mean-field behaviour of the model is described by a set of non-linear differential equations. We also performed stochastic simulations of the corresponding agent-based model by means of the Gillespie event-driven integration scheme. By fitting the stochastic trajectories with the deterministic model, we obtained the probability distribution of the reaction parameters. The main result that we obtained is a dominance phase diagram, that gives the average trajectory of a generic battle, for an arbitrary number of opponents. This phase diagram was validated with some extra experiments. With respect to other war models (e.g., Lanchester's ones), our chemical model considers all phases of the battle and not only casualties. This allows a more detailed description of the battle (with a larger number of parameters), allowing the development of more sophisticated models (e.g., spatial ones), with the goal of distinguishing collective effects from the strategic ones. PMID:25369269

Modeling warfare in social animals: a "chemical" approach.

Directory of Open Access Journals (Sweden)

Alisa Santarlasci

Full Text Available We present here a general method for modelling the dynamics of battles among social animals. The proposed method exploits the procedures widely used to model chemical reactions, but still uncommon in behavioural studies. We applied this methodology to the interpretation of experimental observations of battles between two species of ants (Lasius neglectus and Lasius paralienus, but this scheme may have a wider applicability and can be extended to other species as well. We performed two types of experiment labelled as interaction and mortality. The interaction experiments are designed to obtain information on the combat dynamics and lasted one hour. The mortality ones provide information on the casualty rates of the two species and lasted five hours. We modelled the interactions among ants using a chemical model which considers the single ant individuals and fighting groups analogously to atoms and molecules. The mean-field behaviour of the model is described by a set of non-linear differential equations. We also performed stochastic simulations of the corresponding agent-based model by means of the Gillespie event-driven integration scheme. By fitting the stochastic trajectories with the deterministic model, we obtained the probability distribution of the reaction parameters. The main result that we obtained is a dominance phase diagram, that gives the average trajectory of a generic battle, for an arbitrary number of opponents. This phase diagram was validated with some extra experiments. With respect to other war models (e.g., Lanchester's ones, our chemical model considers all phases of the battle and not only casualties. This allows a more detailed description of the battle (with a larger number of parameters, allowing the development of more sophisticated models (e.g., spatial ones, with the goal of distinguishing collective effects from the strategic ones.

Implicit versus explicit : An ACT-R learning perspective

NARCIS (Netherlands)

Taatgen, N.A.

1999-01-01

Dienes & Perner propose a theory of implicit and explicit knowledge that is not entirely complete. It does not address many of the empirical issues, nor does it explain the difference between implicit and explicit learning. It does, however, provide a possible unified explanation, as opposed to the

Chemical structure-based predictive model for methanogenic anaerobic biodegradation potential.

Science.gov (United States)

Meylan, William; Boethling, Robert; Aronson, Dallas; Howard, Philip; Tunkel, Jay

2007-09-01

Many screening-level models exist for predicting aerobic biodegradation potential from chemical structure, but anaerobic biodegradation generally has been ignored by modelers. We used a fragment contribution approach to develop a model for predicting biodegradation potential under methanogenic anaerobic conditions. The new model has 37 fragments (substructures) and classifies a substance as either fast or slow, relative to the potential to be biodegraded in the "serum bottle" anaerobic biodegradation screening test (Organization for Economic Cooperation and Development Guideline 311). The model correctly classified 90, 77, and 91% of the chemicals in the training set (n = 169) and two independent validation sets (n = 35 and 23), respectively. Accuracy of predictions of fast and slow degradation was equal for training-set chemicals, but fast-degradation predictions were less accurate than slow-degradation predictions for the validation sets. Analysis of the signs of the fragment coefficients for this and the other (aerobic) Biowin models suggests that in the context of simple group contribution models, the majority of positive and negative structural influences on ultimate degradation are the same for aerobic and methanogenic anaerobic biodegradation.

Explicit modelling of SOA formation from α-pinene photooxidation: sensitivity to vapour pressure estimation

Directory of Open Access Journals (Sweden)

R. Valorso

2011-07-01

Full Text Available The sensitivity of the formation of secondary organic aerosol (SOA to the estimated vapour pressures of the condensable oxidation products is explored. A highly detailed reaction scheme was generated for α-pinene photooxidation using the Generator for Explicit Chemistry and Kinetics of Organics in the Atmosphere (GECKO-A. Vapour pressures (P^vap were estimated with three commonly used structure activity relationships. The values of P^vap were compared for the set of secondary species generated by GECKO-A to describe α-pinene oxidation. Discrepancies in the predicted vapour pressures were found to increase with the number of functional groups borne by the species. For semi-volatile organic compounds (i.e. organic species of interest for SOA formation, differences in the predicted P^vap range between a factor of 5 to 200 on average. The simulated SOA concentrations were compared to SOA observations in the Caltech chamber during three experiments performed under a range of NO_x conditions. While the model captures the qualitative features of SOA formation for the chamber experiments, SOA concentrations are systematically overestimated. For the conditions simulated, the modelled SOA speciation appears to be rather insensitive to the P^vap estimation method.

Piecewise quadratic Lyapunov functions for stability verification of approximate explicit MPC

Directory of Open Access Journals (Sweden)

Morten Hovd

2010-04-01

Full Text Available Explicit MPC of constrained linear systems is known to result in a piecewise affine controller and therefore also piecewise affine closed loop dynamics. The complexity of such analytic formulations of the control law can grow exponentially with the prediction horizon. The suboptimal solutions offer a trade-off in terms of complexity and several approaches can be found in the literature for the construction of approximate MPC laws. In the present paper a piecewise quadratic (PWQ Lyapunov function is used for the stability verification of an of approximate explicit Model Predictive Control (MPC. A novel relaxation method is proposed for the LMI criteria on the Lyapunov function design. This relaxation is applicable to the design of PWQ Lyapunov functions for discrete-time piecewise affine systems in general.

Observed and modelled “chemical weather” during ESCOMPTE

Science.gov (United States)

Dufour, A.; Amodei, M.; Ancellet, G.; Peuch, V.-H.

2005-03-01

The new MOdèle de Chimie Atmosphérique à Grande Echelle (MOCAGE) three-dimensional multiscale chemistry and transport model (CTM) has been applied to study heavy pollution episodes observed during the ESCOMPTE experiment. The model considers the troposphere and lower stratosphere, and allows the possibility of zooming from the planetary scale down to the regional scale over limited area subdomains. Like this, it generates its own time-dependent chemical boundary conditions in the vertical and in the horizontal. This paper focuses on the evaluation and quantification of uncertainties related to chemical and transport modelling during two intensive observing periods, IOP2 and IOP4 (June 20-26 and July 10-14, 2001, respectively). Simulations are compared to the database of four-dimensional observations, which includes ground-based sites and aircraft measurements, radiosoundings, and quasi-continuous measurements of ozone by LIDARs. Thereby, the observed and modelled day-to-day variabilities in air composition both at the surface and in the vertical have been assessed. Then, three sensitivity studies are conducted concerning boundary conditions, accuracy of the emission dataset, and representation of chemistry. Firstly, to go further in the analysis of chemical boundary conditions, results from the standard grid nesting set-up and altered configurations, relying on climatologies, are compared. Along with other recent studies, this work advocates the systematic coupling of limited-area models with global CTMs, even for regional air quality studies or forecasts. Next, we evaluate the benefits of using the detailed high-resolution emissions inventory of ESCOMPTE: improvements are noticeable both on ozone reactivity and on the concentrations of various species of the ozone photochemical cycle especially primary ones. Finally, we provide some insights on the comparison of two simulations differing only by the parameterisation of chemistry and using two state

Coarse grain model for coupled thermo-mechano-chemical processes and its application to pressure-induced endothermic chemical reactions

International Nuclear Information System (INIS)

Antillon, Edwin; Banlusan, Kiettipong; Strachan, Alejandro

2014-01-01

We extend a thermally accurate model for coarse grain dynamics (Strachan and Holian 2005 Phys. Rev. Lett. 94 014301) to enable the description of stress-induced chemical reactions in the degrees of freedom internal to the mesoparticles. Similar to the breathing sphere model, we introduce an additional variable that describes the internal state of the particles and whose dynamics is governed both by an internal potential energy function and by interparticle forces. The equations of motion of these new variables are derived from a Hamiltonian and the model exhibits two desired features: total energy conservation and Galilean invariance. We use a simple model material with pairwise interactions between particles and study pressure-induced chemical reactions induced by hydrostatic and uniaxial compression. These examples demonstrate the ability of the model to capture non-trivial processes including the interplay between mechanical, thermal and chemical processes of interest in many applications. (paper)

SEARCH: Spatially Explicit Animal Response to Composition of Habitat.

Science.gov (United States)

Pauli, Benjamin P; McCann, Nicholas P; Zollner, Patrick A; Cummings, Robert; Gilbert, Jonathan H; Gustafson, Eric J

2013-01-01

Complex decisions dramatically affect animal dispersal and space use. Dispersing individuals respond to a combination of fine-scale environmental stimuli and internal attributes. Individual-based modeling offers a valuable approach for the investigation of such interactions because it combines the heterogeneity of animal behaviors with spatial detail. Most individual-based models (IBMs), however, vastly oversimplify animal behavior and such behavioral minimalism diminishes the value of these models. We present program SEARCH (Spatially Explicit Animal Response to Composition of Habitat), a spatially explicit, individual-based, population model of animal dispersal through realistic landscapes. SEARCH uses values in Geographic Information System (GIS) maps to apply rules that animals follow during dispersal, thus allowing virtual animals to respond to fine-scale features of the landscape and maintain a detailed memory of areas sensed during movement. SEARCH also incorporates temporally dynamic landscapes so that the environment to which virtual animals respond can change during the course of a simulation. Animals in SEARCH are behaviorally dynamic and able to respond to stimuli based upon their individual experiences. Therefore, SEARCH is able to model behavioral traits of dispersing animals at fine scales and with many dynamic aspects. Such added complexity allows investigation of unique ecological questions. To illustrate SEARCH's capabilities, we simulated case studies using three mammals. We examined the impact of seasonally variable food resources on the weight distribution of dispersing raccoons (Procyon lotor), the effect of temporally dynamic mortality pressure in combination with various levels of behavioral responsiveness in eastern chipmunks (Tamias striatus), and the impact of behavioral plasticity and home range selection on disperser mortality and weight change in virtual American martens (Martes americana). These simulations highlight the relevance of

Identification of Chemical Reactor Plant’s Mathematical Model

OpenAIRE

Pyakullya, Boris Ivanovich; Kladiev, Sergey Nikolaevich

2015-01-01

This work presents a solution of the identification problem of chemical reactor plant’s mathematical model. The main goal is to obtain a mathematical description of a chemical reactor plant from experimental data, which based on plant’s time response measurements. This data consists sequence of measurements for water jacket temperature and information about control input signal, which is used to govern plant’s behavior.

Implicit and explicit memory for spatial information in Alzheimer's disease.

Science.gov (United States)

Kessels, R P C; Feijen, J; Postma, A

2005-01-01

There is abundant evidence that memory impairment in dementia in patients with Alzheimer's disease (AD) is related to explicit, conscious forms of memory, whereas implicit, unconscious forms of memory function remain relatively intact or are less severely affected. Only a few studies have been performed on spatial memory function in AD, showing that AD patients' explicit spatial memory is impaired, possibly related to hippocampal dysfunction. However, studies on implicit spatial memory in AD are lacking. The current study set out to investigate implicit and explicit spatial memory in AD patients (n=18) using an ecologically valid computer task, in which participants had to remember the locations of various objects in common rooms. The contribution of implicit and explicit memory functions was estimated by means of the process dissociation procedure. The results show that explicit spatial memory is impaired in AD patients compared with a control group (n=21). However, no group difference was found on implicit spatial function. This indicates that spared implicit memory in AD extends to the spatial domain, while the explicit spatial memory function deteriorates. Clinically, this finding might be relevant, in that an intact implicit memory function might be helpful in overcoming problems in explicit processing. Copyright (c) 2005 S. Karger AG, Basel.

Explicit strong stability preserving multistep Runge–Kutta methods

KAUST Repository

Bresten, Christopher; Gottlieb, Sigal; Grant, Zachary; Higgs, Daniel; Ketcheson, David I.; Né meth, Adrian

2015-01-01

High-order spatial discretizations of hyperbolic PDEs are often designed to have strong stability properties, such as monotonicity. We study explicit multistep Runge-Kutta strong stability preserving (SSP) time integration methods for use with such discretizations. We prove an upper bound on the SSP coefficient of explicit multistep Runge-Kutta methods of order two and above. Numerical optimization is used to find optimized explicit methods of up to five steps, eight stages, and tenth order. These methods are tested on the linear advection and nonlinear Buckley-Leverett equations, and the results for the observed total variation diminishing and/or positivity preserving time-step are presented.

Explicit strong stability preserving multistep Runge–Kutta methods

KAUST Repository

Bresten, Christopher

2015-10-15

High-order spatial discretizations of hyperbolic PDEs are often designed to have strong stability properties, such as monotonicity. We study explicit multistep Runge-Kutta strong stability preserving (SSP) time integration methods for use with such discretizations. We prove an upper bound on the SSP coefficient of explicit multistep Runge-Kutta methods of order two and above. Numerical optimization is used to find optimized explicit methods of up to five steps, eight stages, and tenth order. These methods are tested on the linear advection and nonlinear Buckley-Leverett equations, and the results for the observed total variation diminishing and/or positivity preserving time-step are presented.

A cross-cultural study of explicit and implicit motivation for long-term volunteering

NARCIS (Netherlands)

Aydinli, A.; Bender, M.; Chasiotis, A.; van de Vijver, F.J.R.; Cemalcilar, Z.; Chong, A.; Yue, X.

2016-01-01

We propose a model of volunteering and test its validity across four cultural groups. We hypothesize that individuals’ explicit prosocial motivation relates positively to sustained volunteering, which is conceptualized as a latent factor comprising activity as a volunteer, service length, service

Computer-Aided Multiscale Modelling for Chemical Process Engineering

DEFF Research Database (Denmark)

Morales Rodriguez, Ricardo; Gani, Rafiqul

2007-01-01

Chemical processes are generally modeled through monoscale approaches, which, while not adequate, satisfy a useful role in product-process design. In this case, use of a multi-dimensional and multi-scale model-based approach has importance in product-process development. A computer-aided framework...

Automated Physico-Chemical Cell Model Development through Information Theory

Energy Technology Data Exchange (ETDEWEB)

Peter J. Ortoleva

2005-11-29

The objective of this project was to develop predictive models of the chemical responses of microbial cells to variations in their surroundings. The application of these models is optimization of environmental remediation and energy-producing biotechnical processes.The principles on which our project is based are as follows: chemical thermodynamics and kinetics; automation of calibration through information theory; integration of multiplex data (e.g. cDNA microarrays, NMR, proteomics), cell modeling, and bifurcation theory to overcome cellular complexity; and the use of multiplex data and information theory to calibrate and run an incomplete model. In this report we review four papers summarizing key findings and a web-enabled, multiple module workflow we have implemented that consists of a set of interoperable systems biology computational modules.

Spin-orbit splitted excited states using explicitly-correlated equation-of-motion coupled-cluster singles and doubles eigenvectors

Science.gov (United States)

Bokhan, Denis; Trubnikov, Dmitrii N.; Perera, Ajith; Bartlett, Rodney J.

2018-04-01

An explicitly-correlated method of calculation of excited states with spin-orbit couplings, has been formulated and implemented. Developed approach utilizes left and right eigenvectors of equation-of-motion coupled-cluster model, which is based on the linearly approximated explicitly correlated coupled-cluster singles and doubles [CCSD(F12)] method. The spin-orbit interactions are introduced by using the spin-orbit mean field (SOMF) approximation of the Breit-Pauli Hamiltonian. Numerical tests for several atoms and molecules show good agreement between explicitly-correlated results and the corresponding values, calculated in complete basis set limit (CBS); the highly-accurate excitation energies can be obtained already at triple- ζ level.

Drinkers’ memory bias for alcohol picture cues in explicit and implicit memory tasks

Science.gov (United States)

Nguyen-Louie, Tam T.; Buckman, Jennifer F.; Ray, Suchismita

2016-01-01

Background Alcohol cues can bias attention and elicit emotional reactions, especially in drinkers. Yet, little is known about how alcohol cues affect explicit and implicit memory processes, and how memory for alcohol cues is affected by acute alcohol intoxication. Methods Young adult participants (N=161) were randomly assigned to alcohol, placebo, or control beverage conditions. Following beverage consumption, they were shown neutral, emotional and alcohol-related pictures cues. Participants then completed free recall and repetition priming tasks to test explicit and implicit memory, respectively, for picture cues. Average blood alcohol concentration for the alcohol group was 74 ± 13 mg/dl when memory testing began. Two mixed linear model analyses were conducted to examine the effects of beverage condition, picture cue type, and their interaction on explicit and implicit memory. Results Picture cue type and beverage condition each significantly affected explicit recall of picture cues, whereas only picture cue type significantly influenced repetition priming. Individuals in the alcohol condition recalled significantly fewer pictures than those in other conditions, regardless of cue type. Both free recall and repetition priming were greater for emotional and alcohol-related cues compared to neutral picture cues. No interaction effects were detected. Conclusions Young adult drinkers showed enhanced explicit and implicit memory processing of alcohol cues compared to emotionally neutral cues. This enhanced processing for alcohol cues was on par with that seen for positive emotional cues. Acute alcohol intoxication did not alter this preferential memory processing for alcohol cues over neutral cues. PMID:26811126

Drinkers' memory bias for alcohol picture cues in explicit and implicit memory tasks.

Science.gov (United States)

Nguyen-Louie, Tam T; Buckman, Jennifer F; Ray, Suchismita; Bates, Marsha E

2016-03-01

Alcohol cues can bias attention and elicit emotional reactions, especially in drinkers. Yet, little is known about how alcohol cues affect explicit and implicit memory processes, and how memory for alcohol cues is affected by acute alcohol intoxication. Young adult participants (N=161) were randomly assigned to alcohol, placebo, or control beverage conditions. Following beverage consumption, they were shown neutral, emotional and alcohol-related pictures cues. Participants then completed free recall and repetition priming tasks to test explicit and implicit memory, respectively, for picture cues. Average blood alcohol concentration for the alcohol group was 74±13mg/dl when memory testing began. Two mixed linear model analyses were conducted to examine the effects of beverage condition, picture cue type, and their interaction on explicit and implicit memory. Picture cue type and beverage condition each significantly affected explicit recall of picture cues, whereas only picture cue type significantly influenced repetition priming. Individuals in the alcohol condition recalled significantly fewer pictures than those in other conditions, regardless of cue type. Both free recall and repetition priming were greater for emotional and alcohol-related cues compared to neutral picture cues. No interaction effects were detected. Young adult drinkers showed enhanced explicit and implicit memory processing of alcohol cues compared to emotionally neutral cues. This enhanced processing for alcohol cues was on par with that seen for positive emotional cues. Acute alcohol intoxication did not alter this preferential memory processing for alcohol cues over neutral cues. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

Identification of Chemical Reactor Plant’s Mathematical Model

Directory of Open Access Journals (Sweden)

Pyakillya Boris

2015-01-01

Full Text Available This work presents a solution of the identification problem of chemical reactor plant’s mathematical model. The main goal is to obtain a mathematical description of a chemical reactor plant from experimental data, which based on plant’s time response measurements. This data consists sequence of measurements for water jacket temperature and information about control input signal, which is used to govern plant’s behavior.

Chemical Kinetic Modeling of 2-Methylhexane Combustion

KAUST Repository

Mohamed, Samah Y.

2015-03-30

Accurate chemical kinetic combustion models of lightly branched alkanes (e.g., 2-methylalkanes) are important for investigating the combustion behavior of diesel, gasoline, and aviation fuels. Improving the fidelity of existing kinetic models is a necessity, as new experiments and advanced theories show inaccuracy in certain portions of the models. This study focuses on updating thermodynamic data and kinetic model for a gasoline surrogate fuel, 2-methylhexane, with recently published group values and rate rules. These update provides a better agreement with rapid compression machine measurements of ignition delay time, while also strengthening the fundamental basis of the model.

Exploring patterns of explicit and implicit anti-gay attitudes in Muslims and Atheists

NARCIS (Netherlands)

Anderson, Joel; Koc, Yasin

2015-01-01

Research into the relationship between religion and anti-gay attitudes frequently focuses on Christianity. We explored the role of religiosity dimensions, previous contact, and factors in the dual-process motivation model as predictors of explicit and implicit anti-gay attitudes in samples of

Individuals with fear of blushing explicitly and automatically associate blushing with social costs

NARCIS (Netherlands)

Glashouwer, K.A.; de Jong, P.J.; Dijk, C.; Buwalda, F.M.

2011-01-01

To explain fear of blushing, it has been proposed that individuals with fear of blushing overestimate the social costs of their blushing. Current information-processing models emphasize the relevance of differentiating between more automatic and more explicit cognitions, as both types of cognitions

Individuals with Fear of Blushing Explicitly and Automatically Associate Blushing with Social Costs

NARCIS (Netherlands)

Glashouwer, Klaske A.; de Jong, Peter J.; Dijk, Corine; Buwalda, Femke M.

2011-01-01

To explain fear of blushing, it has been proposed that individuals with fear of blushing overestimate the social costs of their blushing. Current information-processing models emphasize the relevance of differentiating between more automatic and more explicit cognitions, as both types of cognitions

The Ms. Stereotype Revisited: Implicit and Explicit Facets

Science.gov (United States)

Malcolmson, Kelly A.; Sinclair, Lisa

2007-01-01

Implicit and explicit stereotypes toward the title Ms. were examined. Participants read a short description of a target person whose title of address varied (Ms., Mrs., Miss, Mr.). They then rated the person on agentic and communal traits and completed an Implicit Association Test. Replicating earlier research (Dion, 1987), at an explicit level,…

Toward a comprehensive model of chemical transport in porous media

International Nuclear Information System (INIS)

Miller, C.W.

1983-02-01

A chemical transport model, CHEMTRN, that includes advection, dispersion/diffusion, complexation, sorption, precipitation or dissolution of solids, and the dissociation of water has been written. The transport, mass action and site constraint equations are written in a differential/algebraic form and solved simultaneously. The sorption process is modelled by either ion-exchange or surface complexation. The model has been used to investigate the applicability of a k/sub D/ model for simulating the transport of chemical species in groundwater systems, to simulate precipitation/dissolution of minerals, and to consider the effect of surface complexation on sorption

Advancing environmental toxicology through chemical dosimetry: External exposures versus tissue residues

Science.gov (United States)

McCarty, L.S.; Landrum, P.F.; Luoma, S.N.; Meador, J.P.; Merten, A.A.; Shephard, B.K.; van Wezelzz, A.P.

2011-01-01

The tissue residue dose concept has been used, although in a limited manner, in environmental toxicology for more than 100 y. This review outlines the history of this approach and the technical background for organic chemicals and metals. Although the toxicity of both can be explained in tissue residue terms, the relationship between external exposure concentration, body and/or tissues dose surrogates, and the effective internal dose at the sites of toxic action tends to be more complex for metals. Various issues and current limitations related to research and regulatory applications are also examined. It is clear that the tissue residue approach (TRA) should be an integral component in future efforts to enhance the generation, understanding, and utility of toxicity testing data, both in the laboratory and in the field. To accomplish these goals, several key areas need to be addressed: 1) development of a risk-based interpretive framework linking toxicology and ecology at multiple levels of biological organization and incorporating organism-based dose metrics; 2) a broadly applicable, generally accepted classification scheme for modes/mechanisms of toxic action with explicit consideration of residue information to improve both single chemical and mixture toxicity data interpretation and regulatory risk assessment; 3) toxicity testing protocols updated to ensure collection of adequate residue information, along with toxicokinetics and toxicodynamics information, based on explicitly defined toxicological models accompanied by toxicological model validation; 4) continued development of residueeffect databases is needed ensure their ongoing utility; and 5) regulatory guidance incorporating residue-based testing and interpretation approaches, essential in various jurisdictions. ??:2010 SETAC.

Exploring the planetary boundary for chemical pollution

DEFF Research Database (Denmark)

Diamond, Miriam L.; de Wit, Cynthia A.; Molander, Sverker

2015-01-01

Rockström et al. (2009a, 2009b) have warned that humanity must reduce anthropogenic impacts defined by nine planetary boundaries if "unacceptable global change" is to be avoided. Chemical pollution was identified as one of those boundaries for which continued impacts could erode the resilience...... of ecosystems and humanity. The central concept of the planetary boundary (or boundaries) for chemical pollution (PBCP or PBCPs) is that the Earth has a finite assimilative capacity for chemical pollution, which includes persistent, as well as readily degradable chemicals released at local to regional scales......, which in aggregate threaten ecosystem and human viability. The PBCP allows humanity to explicitly address the increasingly global aspects of chemical pollution throughout a chemical's life cycle and the need for a global response of internationally coordinated control measures. We submit that sufficient...

Property Model-Based Chemcal Substitution and Chemical Formulation Design

DEFF Research Database (Denmark)

Jhamb, Spardha Virendra; Liang, Xiaodong; Hukkerikar, Amol Shivajirao

Chemical-based products including structured product formulations and single molecule products have proven to be a boon to mankind and have been a significant part of our economies. Our life and the changes around us cannot be imagined without the presence or involvement of chemicals. But like...... with environmentally benign chemicals. Additionally, the decisions taken during chemical product design also have an impact on the process and product performance and are influenced by company strategy, availability of market and government policies [2]. Hence, undoubtedly there is a need to develop a systematic...... [3] will also be highlighted. A set of new group contribution-based models for a number of useful properties of amino acids will be presented. Through examples on substitution of chemicals from chemical-based products from various sectors namely cosmetics and personal care, pharmaceutical and food...

Not explicit but implicit memory is influenced by individual perception style

OpenAIRE

Hine, Kyoko; Tsushima, Yoshiaki

2018-01-01

Not only explicit but also implicit memory has considerable influence on our daily life. However, it is still unclear whether explicit and implicit memories are sensitive to individual differences. Here, we investigated how individual perception style (global or local) correlates with implicit and explicit memory. As a result, we found that not explicit but implicit memory was affected by the perception style: local perception style people more greatly used implicit memory than global percept...

Equilibrator: Modeling Chemical Equilibria with Excel

Science.gov (United States)

Vander Griend, Douglas A.

2011-01-01

Equilibrator is a Microsoft Excel program for learning about chemical equilibria through modeling, similar in function to EQS4WIN, which is no longer supported and does not work well with newer Windows operating systems. Similar to EQS4WIN, Equilibrator allows the user to define a system with temperature, initial moles, and then either total…

Modelling Chemical Reasoning to Predict and Invent Reactions.

Science.gov (United States)

Segler, Marwin H S; Waller, Mark P

2017-05-02

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

Model reduction of multiscale chemical langevin equations: a numerical case study.

Science.gov (United States)

Sotiropoulos, Vassilios; Contou-Carrere, Marie-Nathalie; Daoutidis, Prodromos; Kaznessis, Yiannis N

2009-01-01

Two very important characteristics of biological reaction networks need to be considered carefully when modeling these systems. First, models must account for the inherent probabilistic nature of systems far from the thermodynamic limit. Often, biological systems cannot be modeled with traditional continuous-deterministic models. Second, models must take into consideration the disparate spectrum of time scales observed in biological phenomena, such as slow transcription events and fast dimerization reactions. In the last decade, significant efforts have been expended on the development of stochastic chemical kinetics models to capture the dynamics of biomolecular systems, and on the development of robust multiscale algorithms, able to handle stiffness. In this paper, the focus is on the dynamics of reaction sets governed by stiff chemical Langevin equations, i.e., stiff stochastic differential equations. These are particularly challenging systems to model, requiring prohibitively small integration step sizes. We describe and illustrate the application of a semianalytical reduction framework for chemical Langevin equations that results in significant gains in computational cost.

Formulation of an explicit-multiple-time-step time integration method for use in a global primitive equation grid model

Science.gov (United States)

Chao, W. C.

1982-01-01

With appropriate modifications, a recently proposed explicit-multiple-time-step scheme (EMTSS) is incorporated into the UCLA model. In this scheme, the linearized terms in the governing equations that generate the gravity waves are split into different vertical modes. Each mode is integrated with an optimal time step, and at periodic intervals these modes are recombined. The other terms are integrated with a time step dictated by the CFL condition for low-frequency waves. This large time step requires a special modification of the advective terms in the polar region to maintain stability. Test runs for 72 h show that EMTSS is a stable, efficient and accurate scheme.

"Tacit Knowledge" versus "Explicit Knowledge"

DEFF Research Database (Denmark)

Sanchez, Ron

creators and carriers. By contrast, the explicit knowledge approach emphasizes processes for articulating knowledge held by individuals, the design of organizational approaches for creating new knowledge, and the development of systems (including information systems) to disseminate articulated knowledge...

Importance of chemical speciation of iodine in relation to dose estimates from 129I

International Nuclear Information System (INIS)

Sheppard, S.C.

1996-12-01

Biota live in a chemical milieu and take up elements according to laws of chemistry and physics. Radioactivity is not important to accumulation processes. However, for radionuclides it is almost always the radiological consequences that are important. As such, most discussions and modelling of the processes of distribution, exposure and consequences tend to deal with radionuclides and do not dwell on chemistry. In fact, the chemical aspects of dose estimation are dealt with quite adequately, but usually in an implicit rather than explicit manner. This report discusses the chemistry and chemical speciation of iodine (1) and illustrates how these topics have been implicitly included in biosphere models such as BIOTRAC, the model employed in the assessment of Canada's nuclear fuel waste disposal concept. Iodine is emphasized because 129 I is the dominant contributor to the hypothetical doses estimated. Not all aspects of the behaviour of 1 are implicit in BIOTRAC, but the exceptions are of minor importance. In general, the very broad ranges in parameter values specified for BIOTRAC encompass substantial latitude for the possible effects of chemical behaviour and speciation. Nonetheless, detailed understanding of the behavior of 1 in the environment is essential to the credibility of models such as BIOTRAC. There is substantial room for improved knowledge of the speciation of I, especially in freshwater and soil environments. (author)

Avoiding negative populations in explicit Poisson tau-leaping.

Science.gov (United States)

Cao, Yang; Gillespie, Daniel T; Petzold, Linda R

2005-08-01

The explicit tau-leaping procedure attempts to speed up the stochastic simulation of a chemically reacting system by approximating the number of firings of each reaction channel during a chosen time increment tau as a Poisson random variable. Since the Poisson random variable can have arbitrarily large sample values, there is always the possibility that this procedure will cause one or more reaction channels to fire so many times during tau that the population of some reactant species will be driven negative. Two recent papers have shown how that unacceptable occurrence can be avoided by replacing the Poisson random variables with binomial random variables, whose values are naturally bounded. This paper describes a modified Poisson tau-leaping procedure that also avoids negative populations, but is easier to implement than the binomial procedure. The new Poisson procedure also introduces a second control parameter, whose value essentially dials the procedure from the original Poisson tau-leaping at one extreme to the exact stochastic simulation algorithm at the other; therefore, the modified Poisson procedure will generally be more accurate than the original Poisson procedure.

Residual fatigue life evaluation of rail at squats seeds using 3D explicit finite element analysis

NARCIS (Netherlands)

Deng, X.; Naeimi, M.; Li, Z.; Qian, Z.

2014-01-01

A modeling procedure to predict the residual fatigue life of rail at squats seeds is developed in this article. Two models are involved: a 3D explicit Finite Element (FE) model to compute the stress and strain at squats in rail, and the J-S fatigue damage model to determine the residual fatigue life

Progress report on SYVAC chemical modelling studies during 1984/85

International Nuclear Information System (INIS)

Cross, J.E.; Read, D.; Smith, G.L.; Williams, D.R.

1985-05-01

This report summarises progress made from April 1984 to May 1985 on chemical modelling within the DOE SYVAC project. Three new computer programs; the reaction path codes, PHREEQE and EQ3/6, and the chemical transport simulator CHEMTRN, have been acquired. Their applicability, overall capabilities, ease of use and database requirements are assessed. Coupled approaches to geochemical - hydrological modelling and the use of CHEMTRN is discussed. Modelling has been performed in connection with the ''Dry Run Assessment''. Speciation and solubilities of the actinides were simulated, assuming the vault to be a concrete solution and the geosphere to be represented by Harwell site groundwater analyses. Model verification and validation by collaboration with experimentalists and other modellers is discussed. (author)

Efficient Scheme for Chemical Flooding Simulation

Directory of Open Access Journals (Sweden)

Braconnier Benjamin

2014-07-01

Full Text Available In this paper, we investigate an efficient implicit scheme for the numerical simulation of chemical enhanced oil recovery technique for oil fields. For the sake of brevity, we only focus on flows with polymer to describe the physical and numerical models. In this framework, we consider a black oil model upgraded with the polymer modeling. We assume the polymer only transported in the water phase or adsorbed on the rock following a Langmuir isotherm. The polymer reduces the water phase mobility which can change drastically the behavior of water oil interfaces. Then, we propose a fractional step technique to resolve implicitly the system. The first step is devoted to the resolution of the black oil subsystem and the second to the polymer mass conservation. In such a way, jacobian matrices coming from the implicit formulation have a moderate size and preserve solvers efficiency. Nevertheless, the coupling between the black-oil subsystem and the polymer is not fully resolved. For efficiency and accuracy comparison, we propose an explicit scheme for the polymer for which large time step is prohibited due to its CFL (Courant-Friedrichs-Levy criterion and consequently approximates accurately the coupling. Numerical experiments with polymer are simulated : a core flood, a 5-spot reservoir with surfactant and ions and a 3D real case. Comparisons are performed between the polymer explicit and implicit scheme. They prove that our polymer implicit scheme is efficient, robust and resolves accurately the coupling physics. The development and the simulations have been performed with the software PumaFlow [PumaFlow (2013 Reference manual, release V600, Beicip Franlab].

Property Modelling for Applications in Chemical Product and Process Design

DEFF Research Database (Denmark)

Gani, Rafiqul

such as database, property model library, model parameter regression, and, property-model based product-process design will be presented. The database contains pure component and mixture data for a wide range of organic chemicals. The property models are based on the combined group contribution and atom...... is missing, the atom connectivity based model is employed to predict the missing group interaction. In this way, a wide application range of the property modeling tool is ensured. Based on the property models, targeted computer-aided techniques have been developed for design and analysis of organic chemicals......, polymers, mixtures as well as separation processes. The presentation will highlight the framework (ICAS software) for property modeling, the property models and issues such as prediction accuracy, flexibility, maintenance and updating of the database. Also, application issues related to the use of property...

Dissociation between implicit and explicit expectancies of cannabis use in adolescence.

Science.gov (United States)

Schmits, Emilie; Maurage, Pierre; Thirion, Romain; Quertemont, Etienne

2015-12-30

Cannabis is one of the most commonly drugs used by teenagers. Expectancies about its effects play a crucial role in cannabis consumption. Various tools have been used to assess expectancies, mainly self-report questionnaires measuring explicit expectancies, but implicit measures based on experimental tasks have also been developed, measuring implicit expectancies. The aim of this study was to simultaneously assess implicit/explicit expectancies related to cannabis among adolescent users and non-users. 130 teenagers attending school (55 girls) were enrolled (Age: M=16.40 years); 43.84% had never used cannabis ("non-users") and 56.16% had used cannabis ("users"). They completed self-report questionnaires evaluating cannabis use, cannabis-related problems, effect expectancies (explicit expectancies), alcohol use, social and trait anxiety, depression, as well as three Implicit Association Tests (IAT) assessing implicit expectancies. Adolescents manifested more implicit affective associations (relaxation, excitation, negative) than neutral ones regarding cannabis. These were not related to explicit expectancies. Cannabis users reported more implicit relaxation expectancies and less negative explicit expectancies than non-users. The frequency of use and related problems were positively associated with the explicit expectancies regarding relaxation and enhancement, and were negatively associated with negative explicit expectancies and negative implicit expectancies. Findings indicate that implicit and explicit expectancies play different roles in cannabis use by adolescents. The implications for experimentation and prevention are discussed. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

The time course of explicit and implicit categorization.

Science.gov (United States)

Smith, J David; Zakrzewski, Alexandria C; Herberger, Eric R; Boomer, Joseph; Roeder, Jessica L; Ashby, F Gregory; Church, Barbara A

2015-10-01

Contemporary theory in cognitive neuroscience distinguishes, among the processes and utilities that serve categorization, explicit and implicit systems of category learning that learn, respectively, category rules by active hypothesis testing or adaptive behaviors by association and reinforcement. Little is known about the time course of categorization within these systems. Accordingly, the present experiments contrasted tasks that fostered explicit categorization (because they had a one-dimensional, rule-based solution) or implicit categorization (because they had a two-dimensional, information-integration solution). In Experiment 1, participants learned categories under unspeeded or speeded conditions. In Experiment 2, they applied previously trained category knowledge under unspeeded or speeded conditions. Speeded conditions selectively impaired implicit category learning and implicit mature categorization. These results illuminate the processing dynamics of explicit/implicit categorization.

Why explicit gluonic components are needed in multiquark wave functions

International Nuclear Information System (INIS)

Lipkin, H.J.

1982-03-01

Constituent quark models with nontrivial correlations between color and space and no explicit description of the gluon degrees of freedom are inconsistent with local color gauge invariance. The screening by gluons of local color density in the quark sector must be included in treatments of long range forces in multiquark states. Neglect of gauge invariance and screening leads to erroneous predictions like unobserved Van der Weals forces and unobserved ''baryonium'' states with localized color. (author)

Cumulative Risk and Impact Modeling on Environmental Chemical and Social Stressors.

Science.gov (United States)

Huang, Hongtai; Wang, Aolin; Morello-Frosch, Rachel; Lam, Juleen; Sirota, Marina; Padula, Amy; Woodruff, Tracey J

2018-03-01

The goal of this review is to identify cumulative modeling methods used to evaluate combined effects of exposures to environmental chemicals and social stressors. The specific review question is: What are the existing quantitative methods used to examine the cumulative impacts of exposures to environmental chemical and social stressors on health? There has been an increase in literature that evaluates combined effects of exposures to environmental chemicals and social stressors on health using regression models; very few studies applied other data mining and machine learning techniques to this problem. The majority of studies we identified used regression models to evaluate combined effects of multiple environmental and social stressors. With proper study design and appropriate modeling assumptions, additional data mining methods may be useful to examine combined effects of environmental and social stressors.

Spatially Explicit Estimation of Optimal Light Use Efficiency for Improved Satellite Data Driven Ecosystem Productivity Modeling

Science.gov (United States)

Madani, N.; Kimball, J. S.; Running, S. W.

2014-12-01

Remote sensing based light use efficiency (LUE) models, including the MODIS (MODerate resolution Imaging Spectroradiometer) MOD17 algorithm are commonly used for regional estimation and monitoring of vegetation gross primary production (GPP) and photosynthetic carbon (CO2) uptake. A common model assumption is that plants in a biome matrix operate at their photosynthetic capacity under optimal climatic conditions. A prescribed biome maximum light use efficiency parameter defines the maximum photosynthetic carbon conversion rate under prevailing climate conditions and is a large source of model uncertainty. Here, we used tower (FLUXNET) eddy covariance measurement based carbon flux data for estimating optimal LUE (LUEopt) over a North American domain. LUEopt was first estimated using tower observed daily carbon fluxes, meteorology and satellite (MODIS) observed fraction of photosynthetically active radiation (FPAR). LUEopt was then spatially interpolated over the domain using empirical models derived from independent geospatial data including global plant traits, surface soil moisture, terrain aspect, land cover type and percent tree cover. The derived LUEopt maps were then used as primary inputs to the MOD17 LUE algorithm for regional GPP estimation; these results were evaluated against tower observations and alternate MOD17 GPP estimates determined using Biome-specific LUEopt constants. Estimated LUEopt shows large spatial variability within and among different land cover classes indicated from a sparse North American tower network. Leaf nitrogen content and soil moisture are two important factors explaining LUEopt spatial variability. GPP estimated from spatially explicit LUEopt inputs shows significantly improved model accuracy against independent tower observations (R2 = 0.76; Mean RMSE plant trait information can explain spatial heterogeneity in LUEopt, leading to improved GPP estimates from satellite based LUE models.

Bayesian inference of chemical kinetic models from proposed reactions

KAUST Repository

Galagali, Nikhil; Marzouk, Youssef M.

2015-01-01

© 2014 Elsevier Ltd. Bayesian inference provides a natural framework for combining experimental data with prior knowledge to develop chemical kinetic models and quantify the associated uncertainties, not only in parameter values but also in model

Dynamic Processes of Conceptual Change: Analysis of Constructing Mental Models of Chemical Equilibrium.

Science.gov (United States)

Chiu, Mei-Hung; Chou, Chin-Cheng; Liu, Chia-Ju

2002-01-01

Investigates students' mental models of chemical equilibrium using dynamic science assessments. Reports that students at various levels have misconceptions about chemical equilibrium. Involves 10th grade students (n=30) in the study doing a series of hands-on chemical experiments. Focuses on the process of constructing mental models, dynamic…

A mixed implicit/explicit procedure for soil-structure interaction

International Nuclear Information System (INIS)

Kunar, R.R.

1982-01-01

This paper describes an efficient method for the solution of dynamic soil-structure interaction problems. The method which combines implicit and explicit time integration procedures is ideally suited to problems in which the structure is considered linear and the soil non-linear. The equations relating to the linear structures are integrated using an unconditionally stable implicit scheme while the non-linear soil is treated explicitly. The explicit method is ideally suited to non-linear calculations as there is no need for iterative techniques. The structural equations can also be integrated explicitly, but this generally requires a time step that is much smaller than that for the soil. By using an unconditionally stable implicit algorithm for the structure, the complete analysis can be performed using the time step for the soil. The proposed procedure leads to economical solutions with the soil non-linearities handled accurately and efficiently. (orig.)

The effect of encoding duration on implicit and explicit eyewitness memory.

Science.gov (United States)

Carol, Rolando N; Schreiber Compo, Nadja

2018-05-01

The present study investigated the effect of encoding duration on implicit and explicit eyewitness memory. Participants (N = 227) viewed a mock crime (brief, 15-s vs. long, 30-s vs. irrelevant/control) and were then tested with both implicit and explicit memory prompts or with explicit memory prompts only. Brief-encoding participants revealed more critical details implicitly than long-encoding or control participants. Further, the number and percentage of accurate details recalled explicitly were higher for long-encoding than for brief-encoding participants. Implicit testing prior to explicit recall-as compared to completing a filler task-was detrimental to free recall performance. Interestingly, brief-encoding participants were significantly more likely to remember critical details implicitly but not explicitly than long-encoding participants. This is the first study to investigate implicit eyewitness memory for a multimodal mock crime. Findings are theoretically consistent with prior research on cognition while expanding upon the extant eyewitness memory and investigative interviewing literature. Published by Elsevier Inc.

Explicit symplectic algorithms based on generating functions for charged particle dynamics

Science.gov (United States)

Zhang, Ruili; Qin, Hong; Tang, Yifa; Liu, Jian; He, Yang; Xiao, Jianyuan

2016-07-01

Dynamics of a charged particle in the canonical coordinates is a Hamiltonian system, and the well-known symplectic algorithm has been regarded as the de facto method for numerical integration of Hamiltonian systems due to its long-term accuracy and fidelity. For long-term simulations with high efficiency, explicit symplectic algorithms are desirable. However, it is generally believed that explicit symplectic algorithms are only available for sum-separable Hamiltonians, and this restriction limits the application of explicit symplectic algorithms to charged particle dynamics. To overcome this difficulty, we combine the familiar sum-split method and a generating function method to construct second- and third-order explicit symplectic algorithms for dynamics of charged particle. The generating function method is designed to generate explicit symplectic algorithms for product-separable Hamiltonian with form of H (x ,p ) =pif (x ) or H (x ,p ) =xig (p ) . Applied to the simulations of charged particle dynamics, the explicit symplectic algorithms based on generating functions demonstrate superiorities in conservation and efficiency.

Implicit and explicit processes in social cognition

DEFF Research Database (Denmark)

Frith, Christopher; Frith, Uta

2008-01-01

In this review we consider research on social cognition in which implicit processes can be compared and contrasted with explicit, conscious processes. In each case, their function is distinct, sometimes complementary and sometimes oppositional. We argue that implicit processes in social interaction...... are automatic and are often opposed to conscious strategies. While we are aware of explicit processes in social interaction, we cannot always use them to override implicit processes. Many studies show that implicit processes facilitate the sharing of knowledge, feelings, and actions, and hence, perhaps...

Extrapolated stabilized explicit Runge-Kutta methods

Science.gov (United States)

Martín-Vaquero, J.; Kleefeld, B.

2016-12-01

Extrapolated Stabilized Explicit Runge-Kutta methods (ESERK) are proposed to solve multi-dimensional nonlinear partial differential equations (PDEs). In such methods it is necessary to evaluate the function nt times per step, but the stability region is O (nt2). Hence, the computational cost is O (nt) times lower than for a traditional explicit algorithm. In that way stiff problems can be integrated by the use of simple explicit evaluations in which case implicit methods usually had to be used. Therefore, they are especially well-suited for the method of lines (MOL) discretizations of parabolic nonlinear multi-dimensional PDEs. In this work, first s-stages first-order methods with extended stability along the negative real axis are obtained. They have slightly shorter stability regions than other traditional first-order stabilized explicit Runge-Kutta algorithms (also called Runge-Kutta-Chebyshev codes). Later, they are used to derive nt-stages second- and fourth-order schemes using Richardson extrapolation. The stability regions of these fourth-order codes include the interval [ - 0.01nt2, 0 ] (nt being the number of total functions evaluations), which are shorter than stability regions of ROCK4 methods, for example. However, the new algorithms neither suffer from propagation of errors (as other Runge-Kutta-Chebyshev codes as ROCK4 or DUMKA) nor internal instabilities. Additionally, many other types of higher-order (and also lower-order) methods can be obtained easily in a similar way. These methods also allow adaptation of the length step with no extra cost. Hence, the stability domain is adapted precisely to the spectrum of the problem at the current time of integration in an optimal way, i.e., with minimal number of additional stages. We compare the new techniques with other well-known algorithms with good results in very stiff diffusion or reaction-diffusion multi-dimensional nonlinear equations.

Simplified Thermo-Chemical Modelling For Hypersonic Flow

Science.gov (United States)

Sancho, Jorge; Alvarez, Paula; Gonzalez, Ezequiel; Rodriguez, Manuel

2011-05-01

Hypersonic flows are connected with high temperatures, generally associated with strong shock waves that appear in such flows. At high temperatures vibrational degrees of freedom of the molecules may become excited, the molecules may dissociate into atoms, the molecules or free atoms may ionize, and molecular or ionic species, unimportant at lower temperatures, may be formed. In order to take into account these effects, a chemical model is needed, but this model should be simplified in order to be handled by a CFD code, but with a sufficient precision to take into account the physics more important. This work is related to a chemical non-equilibrium model validation, implemented into a commercial CFD code, in order to obtain the flow field around bodies in hypersonic flow. The selected non-equilibrium model is composed of seven species and six direct reactions together with their inverse. The commercial CFD code where the non- equilibrium model has been implemented is FLUENT. For the validation, the X38/Sphynx Mach 20 case is rebuilt on a reduced geometry, including the 1/3 Lref forebody. This case has been run in laminar regime, non catalytic wall and with radiative equilibrium wall temperature. The validated non-equilibrium model is applied to the EXPERT (European Experimental Re-entry Test-bed) vehicle at a specified trajectory point (Mach number 14). This case has been run also in laminar regime, non catalytic wall and with radiative equilibrium wall temperature.

Spatially explicit and stochastic simulation of forest landscape fire disturbance and succession

Science.gov (United States)

Hong S. He; David J. Mladenoff

1999-01-01

Understanding disturbance and recovery of forest landscapes is a challenge because of complex interactions over a range of temporal and spatial scales. Landscape simulation models offer an approach to studying such systems at broad scales. Fire can be simulated spatially using mechanistic or stochastic approaches. We describe the fire module in a spatially explicit,...

Bayesian inference of chemical kinetic models from proposed reactions

KAUST Repository

Galagali, Nikhil

2015-02-01

© 2014 Elsevier Ltd. Bayesian inference provides a natural framework for combining experimental data with prior knowledge to develop chemical kinetic models and quantify the associated uncertainties, not only in parameter values but also in model structure. Most existing applications of Bayesian model selection methods to chemical kinetics have been limited to comparisons among a small set of models, however. The significant computational cost of evaluating posterior model probabilities renders traditional Bayesian methods infeasible when the model space becomes large. We present a new framework for tractable Bayesian model inference and uncertainty quantification using a large number of systematically generated model hypotheses. The approach involves imposing point-mass mixture priors over rate constants and exploring the resulting posterior distribution using an adaptive Markov chain Monte Carlo method. The posterior samples are used to identify plausible models, to quantify rate constant uncertainties, and to extract key diagnostic information about model structure-such as the reactions and operating pathways most strongly supported by the data. We provide numerical demonstrations of the proposed framework by inferring kinetic models for catalytic steam and dry reforming of methane using available experimental data.

Age-dependent and coordinated shift in performance between implicit and explicit skill learning

Directory of Open Access Journals (Sweden)

Dezso eNemeth

2013-10-01

Full Text Available It has been reported recently that while general sequence learning across ages conforms to the typical inverted-U shape pattern, with best performance in early adulthood, surprisingly, the basic ability of picking up in an implicit manner triplets that occur with high vs. low probability in the sequence is best before 12 years of age and it significantly weakens afterwards. Based on these findings, it has been hypothesized that the cognitively controlled processes coming online at around 12 are useful for more targeted explicit learning at the cost of becoming relatively less sensitive to raw probabilities of events. To test this hypothesis, we collected data in a sequence learning task using probabilistic sequences in five age groups from 11 to 39 years of age (N=288, replicating the original implicit learning paradigm in an explicit task setting where subjects were guided to find repeating sequences. We found that in contrast to the implicit results, performance with the high- vs. low-probability triplets was at the same level in all age groups when subjects sought patterns in the sequence explicitly. Importantly, measurements of explicit knowledge about the identity of the sequences revealed a significant increase in ability to explicitly access the true sequences exactly around the age where the earlier study found the significant drop in ability to learn implicitly raw probabilities. These findings support the conjecture that the gradually increasing involvement of more complex internal models optimizes our skill learning abilities by compensating for the performance loss due to down-weighting the raw probabilities of the sensory input, while expanding our ability to acquire more sophisticated skills.

Age-dependent and coordinated shift in performance between implicit and explicit skill learning.

Science.gov (United States)

Nemeth, Dezso; Janacsek, Karolina; Fiser, József

2013-01-01

It has been reported recently that while general sequence learning across ages conforms to the typical inverted-U shape pattern, with best performance in early adulthood, surprisingly, the basic ability of picking up in an implicit manner triplets that occur with high vs. low probability in the sequence is best before 12 years of age and it significantly weakens afterwards. Based on these findings, it has been hypothesized that the cognitively controlled processes coming online at around 12 are useful for more targeted explicit learning at the cost of becoming relatively less sensitive to raw probabilities of events. To test this hypothesis, we collected data in a sequence learning task using probabilistic sequences in five age groups from 11 to 39 years of age (N = 288), replicating the original implicit learning paradigm in an explicit task setting where subjects were guided to find repeating sequences. We found that in contrast to the implicit results, performance with the high- vs. low-probability triplets was at the same level in all age groups when subjects sought patterns in the sequence explicitly. Importantly, measurements of explicit knowledge about the identity of the sequences revealed a significant increase in ability to explicitly access the true sequences exactly around the age where the earlier study found the significant drop in ability to learn implicitly raw probabilities. These findings support the conjecture that the gradually increasing involvement of more complex internal models optimizes our skill learning abilities by compensating for the performance loss due to down-weighting the raw probabilities of the sensory input, while expanding our ability to acquire more sophisticated skills.

Molecular modeling for the design of novel performance chemicals and materials

CERN Document Server

Rai, Beena

2012-01-01

Molecular modeling (MM) tools offer significant benefits in the design of industrial chemical plants and material processing operations. While the role of MM in biological fields is well established, in most cases MM works as an accessory in novel products/materials development rather than a tool for direct innovation. As a result, MM engineers and practitioners are often seized with the question: ""How do I leverage these tools to develop novel materials or chemicals in my industry?"" Molecular Modeling for the Design of Novel Performance Chemicals and Materials answers this important questio

Spectroscopic analyses of chemical adaptation processes within microalgal biomass in response to changing environments

Energy Technology Data Exchange (ETDEWEB)

Vogt, Frank, E-mail: fvogt@utk.edu; White, Lauren

2015-03-31

Highlights: • Microalgae transform large quantities of inorganics into biomass. • Microalgae interact with their growing environment and adapt their chemical composition. • Sequestration capabilities are dependent on cells’ chemical environments. • We develop a chemometric hard-modeling to describe these chemical adaptation dynamics. • This methodology will enable studies of microalgal compound sequestration. - Abstract: Via photosynthesis, marine phytoplankton transforms large quantities of inorganic compounds into biomass. This has considerable environmental impacts as microalgae contribute for instance to counter-balancing anthropogenic releases of the greenhouse gas CO{sub 2}. On the other hand, high concentrations of nitrogen compounds in an ecosystem can lead to harmful algae blooms. In previous investigations it was found that the chemical composition of microalgal biomass is strongly dependent on the nutrient availability. Therefore, it is expected that algae’s sequestration capabilities and productivity are also determined by the cells’ chemical environments. For investigating this hypothesis, novel analytical methodologies are required which are capable of monitoring live cells exposed to chemically shifting environments followed by chemometric modeling of their chemical adaptation dynamics. FTIR-ATR experiments have been developed for acquiring spectroscopic time series of live Dunaliella parva cultures adapting to different nutrient situations. Comparing experimental data from acclimated cultures to those exposed to a chemically shifted nutrient situation reveals insights in which analyte groups participate in modifications of microalgal biomass and on what time scales. For a chemometric description of these processes, a data model has been deduced which explains the chemical adaptation dynamics explicitly rather than empirically. First results show that this approach is feasible and derives information about the chemical biomass

Spectroscopic analyses of chemical adaptation processes within microalgal biomass in response to changing environments

International Nuclear Information System (INIS)

Vogt, Frank; White, Lauren

2015-01-01

Highlights: • Microalgae transform large quantities of inorganics into biomass. • Microalgae interact with their growing environment and adapt their chemical composition. • Sequestration capabilities are dependent on cells’ chemical environments. • We develop a chemometric hard-modeling to describe these chemical adaptation dynamics. • This methodology will enable studies of microalgal compound sequestration. - Abstract: Via photosynthesis, marine phytoplankton transforms large quantities of inorganic compounds into biomass. This has considerable environmental impacts as microalgae contribute for instance to counter-balancing anthropogenic releases of the greenhouse gas CO 2 . On the other hand, high concentrations of nitrogen compounds in an ecosystem can lead to harmful algae blooms. In previous investigations it was found that the chemical composition of microalgal biomass is strongly dependent on the nutrient availability. Therefore, it is expected that algae’s sequestration capabilities and productivity are also determined by the cells’ chemical environments. For investigating this hypothesis, novel analytical methodologies are required which are capable of monitoring live cells exposed to chemically shifting environments followed by chemometric modeling of their chemical adaptation dynamics. FTIR-ATR experiments have been developed for acquiring spectroscopic time series of live Dunaliella parva cultures adapting to different nutrient situations. Comparing experimental data from acclimated cultures to those exposed to a chemically shifted nutrient situation reveals insights in which analyte groups participate in modifications of microalgal biomass and on what time scales. For a chemometric description of these processes, a data model has been deduced which explains the chemical adaptation dynamics explicitly rather than empirically. First results show that this approach is feasible and derives information about the chemical biomass adaptations

The Kimball Free-Cloud Model: A Failed Innovation in Chemical Education?

Science.gov (United States)

Jensen, William B.

2014-01-01

This historical review traces the origins of the Kimball free-cloud model of the chemical bond, otherwise known as the charge-cloud or tangent-sphere model, and the central role it played in attempts to reform the introductory chemical curriculum at both the high school and college levels in the 1960s. It also critically evaluates the limitations…

Modeling the fate of nitrogen on the catchment scale using a spatially explicit hydro-biogeochemical simulation system

Science.gov (United States)

Klatt, S.; Butterbach-Bahl, K.; Kiese, R.; Haas, E.; Kraus, D.; Molina-Herrera, S. W.; Kraft, P.

2015-12-01

The continuous growth of the human population demands an equally growing supply for fresh water and food. As a result, available land for efficient agriculture is constantly diminishing which forces farmers to cultivate inferior croplands and intensify agricultural practices, e.g., increase the use of synthetic fertilizers. This intensification of marginal areas in particular will cause a dangerous rise in nitrate discharge into open waters or even drinking water resources. In order to reduce the amount of nitrate lost by surface runoff or lateral subsurface transport, bufferstrips have proved to be a valuable means. Current laws, however, promote rather static designs (i.e., width and usage) even though a multitude of factors, e.g., soil type, slope, vegetation and the nearby agricultural management, determines its effectiveness. We propose a spatially explicit modeling approach enabling to assess the effects of those factors on nitrate discharge from arable lands using the fully distributed hydrology model CMF coupled to the complex biogeochemical model LandscapeDNDC. Such a modeling scheme allows to observe the displacement of dissolved nutrients in both vertical and horizontal directions and serves to estimate both their uptake by the vegetated bufferstrip and loss to the environment. First results indicate a significant reduction of nitrate loss in the presence of a bufferstrip (2.5 m). We show effects induced by various buffer strip widths and plant cover on the nitrate retention.

Not explicit but implicit memory is influenced by individual perception style.

Science.gov (United States)

Hine, Kyoko; Tsushima, Yoshiaki

2018-01-01

Not only explicit but also implicit memory has considerable influence on our daily life. However, it is still unclear whether explicit and implicit memories are sensitive to individual differences. Here, we investigated how individual perception style (global or local) correlates with implicit and explicit memory. As a result, we found that not explicit but implicit memory was affected by the perception style: local perception style people more greatly used implicit memory than global perception style people. These results help us to make the new effective application adapting to individual perception style and understand some clinical symptoms such as autistic spectrum disorder. Furthermore, this finding might give us new insight of memory involving consciousness and unconsciousness as well as relationship between implicit/explicit memory and individual perception style.

Implicit and explicit memory in survivors of chronic interpersonal violence.

Science.gov (United States)

Minshew, Reese; D'Andrea, Wendy

2015-01-01

We investigated the relationship of implicit and explicit memory to a range of symptoms in a sample of 27 women with exposure to chronic interpersonal violence (IPV). Participants viewed the first 3 letters ("stems") of trauma-related, general threat, and neutral words; valenced words were matched with neutral words with the same stem. Free recall and a word-stem completion task were used to test explicit and implicit memory, respectively. Participants exhibited increased implicit memory for trauma-related words as compared with both general threat words and neutral "match" words. They also showed increased explicit memory for both general threat and trauma-related words. Finally, although neither implicit nor explicit memory was correlated with PTSD symptoms, implicit memory for trauma-related words was significantly correlated with symptoms associated with ongoing IPV. Interpersonal sensitivity, hostility, and alexithymia were significantly correlated with implicit, but not explicit, memory for trauma words. Somatization, dissociation, and alexithymia were negatively correlated with explicit, but not implicit, memory for general-threat words. These findings suggest that memory processes in survivors of IPV are closely related to the symptom profile associated with complex trauma. Exploring memory processes in survivors of IPV may lend unique insight into the development and maintenance of the symptom profile associated with IPV. (c) 2015 APA, all rights reserved).

Parameter Estimates in Differential Equation Models for Chemical Kinetics

Science.gov (United States)

Winkel, Brian

2011-01-01

We discuss the need for devoting time in differential equations courses to modelling and the completion of the modelling process with efforts to estimate the parameters in the models using data. We estimate the parameters present in several differential equation models of chemical reactions of order n, where n = 0, 1, 2, and apply more general…

Model of wet chemical etching of swift heavy ions tracks

Science.gov (United States)

Gorbunov, S. A.; Malakhov, A. I.; Rymzhanov, R. A.; Volkov, A. E.

2017-10-01

A model of wet chemical etching of tracks of swift heavy ions (SHI) decelerated in solids in the electronic stopping regime is presented. This model takes into account both possible etching modes: etching controlled by diffusion of etchant molecules to the etching front, and etching controlled by the rate of a reaction of an etchant with a material. Olivine ((Mg0.88Fe0.12)2SiO4) crystals were chosen as a system for modeling. Two mechanisms of chemical activation of olivine around the SHI trajectory are considered. The first mechanism is activation stimulated by structural transformations in a nanometric track core, while the second one results from neutralization of metallic atoms by generated electrons spreading over micrometric distances. Monte-Carlo simulations (TREKIS code) form the basis for the description of excitations of the electronic subsystem and the lattice of olivine in an SHI track at times up to 100 fs after the projectile passage. Molecular dynamics supplies the initial conditions for modeling of lattice relaxation for longer times. These simulations enable us to estimate the effects of the chemical activation of olivine governed by both mechanisms. The developed model was applied to describe chemical activation and the etching kinetics of tracks of Au 2.1 GeV ions in olivine. The estimated lengthwise etching rate (38 µm · h-1) is in reasonable agreement with that detected in the experiments (24 µm · h-1).

A thermodynamic framework for thermo-chemo-elastic interactions in chemically active materials

Science.gov (United States)

Zhang, XiaoLong; Zhong, Zheng

2017-08-01

In this paper, a general thermodynamic framework is developed to describe the thermo-chemo-mechanical interactions in elastic solids undergoing mechanical deformation, imbibition of diffusive chemical species, chemical reactions and heat exchanges. Fully coupled constitutive relations and evolving laws for irreversible fluxes are provided based on entropy imbalance and stoichiometry that governs reactions. The framework manifests itself with a special feature that the change of Helmholtz free energy is attributed to separate contributions of the diffusion-swelling process and chemical reaction-dilation process. Both the extent of reaction and the concentrations of diffusive species are taken as independent state variables, which describe the reaction-activated responses with underlying variation of microstructures and properties of a material in an explicit way. A specialized isothermal formulation for isotropic materials is proposed that can properly account for volumetric constraints from material incompressibility under chemo-mechanical loadings, in which inhomogeneous deformation is associated with reaction and diffusion under various kinetic time scales. This framework can be easily applied to model the transient volumetric swelling of a solid caused by imbibition of external chemical species and simultaneous chemical dilation arising from reactions between the diffusing species and the solid.

Numerical Validation of Chemical Compositional Model for Wettability Alteration Processes

Science.gov (United States)

Bekbauov, Bakhbergen; Berdyshev, Abdumauvlen; Baishemirov, Zharasbek; Bau, Domenico

2017-12-01

Chemical compositional simulation of enhanced oil recovery and surfactant enhanced aquifer remediation processes is a complex task that involves solving dozens of equations for all grid blocks representing a reservoir. In the present work, we perform a numerical validation of the newly developed mathematical formulation which satisfies the conservation laws of mass and energy and allows applying a sequential solution approach to solve the governing equations separately and implicitly. Through its application to the numerical experiment using a wettability alteration model and comparisons with existing chemical compositional model's numerical results, the new model has proven to be practical, reliable and stable.

Representational Classroom Practices that Contribute to Students' Conceptual and Representational Understanding of Chemical Bonding

Science.gov (United States)

Hilton, Annette; Nichols, Kim

2011-11-01

Understanding bonding is fundamental to success in chemistry. A number of alternative conceptions related to chemical bonding have been reported in the literature. Research suggests that many alternative conceptions held by chemistry students result from previous teaching; if teachers are explicit in the use of representations and explain their content-specific forms and functions, this might be avoided. The development of an understanding of and ability to use multiple representations is crucial to students' understanding of chemical bonding. This paper draws on data from a larger study involving two Year 11 chemistry classes (n = 27, n = 22). It explores the contribution of explicit instruction about multiple representations to students' understanding and representation of chemical bonding. The instructional strategies were documented using audio-recordings and the teacher-researcher's reflection journal. Pre-test-post-test comparisons showed an improvement in conceptual understanding and representational competence. Analysis of the students' texts provided further evidence of the students' ability to use multiple representations to explain macroscopic phenomena on the molecular level. The findings suggest that explicit instruction about representational form and function contributes to the enhancement of representational competence and conceptual understanding of bonding in chemistry. However, the scaffolding strategies employed by the teacher play an important role in the learning process. This research has implications for professional development enhancing teachers' approaches to these aspects of instruction around chemical bonding.

Regression analysis of a chemical reaction fouling model

International Nuclear Information System (INIS)

Vasak, F.; Epstein, N.

1996-01-01

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

Large eddy simulations of round free jets using explicit filtering with/without dynamic Smagorinsky model

International Nuclear Information System (INIS)

Bogey, Christophe; Bailly, Christophe

2006-01-01

Large eddy simulations (LES) of round free jets at Mach number M = 0.9 with Reynolds numbers over the range 2.5 x 10 3 ≤ Re D ≤ 4 x 10 5 are performed using explicit selective/high-order filtering with or without dynamic Smagorinsky model (DSM). Features of the flows and of the turbulent kinetic energy budgets in the turbulent jets are reported. The contributions of molecular viscosity, filtering and DSM to energy dissipation are also presented. Using filtering alone, the results are independent of the filtering strength, and the effects of the Reynolds number on jet development are successfully calculated. Using DSM, the effective jet Reynolds number is found to be artificially decreased by the eddy viscosity. The results are also not appreciably modified when subgrid-scale kinetic energy is used. Moreover, unlike filtering which does not significantly affect the larger computed scales, the eddy viscosity is shown to dissipate energy through all the turbulent scales, in the same way as molecular viscosity at lower Reynolds numbers

Explicit Solutions for One-Dimensional Mean-Field Games

KAUST Repository

Prazeres, Mariana

2017-04-05

In this thesis, we consider stationary one-dimensional mean-field games (MFGs) with or without congestion. Our aim is to understand the qualitative features of these games through the analysis of explicit solutions. We are particularly interested in MFGs with a nonmonotonic behavior, which corresponds to situations where agents tend to aggregate. First, we derive the MFG equations from control theory. Then, we compute explicit solutions using the current formulation and examine their behavior. Finally, we represent the solutions and analyze the results. This thesis main contributions are the following: First, we develop the current method to solve MFG explicitly. Second, we analyze in detail non-monotonic MFGs and discover new phenomena: non-uniqueness, discontinuous solutions, empty regions and unhappiness traps. Finally, we address several regularization procedures and examine the stability of MFGs.

Convergence to equilibrium of renormalised solutions to nonlinear chemical reaction–diffusion systems

Science.gov (United States)

Fellner, Klemens; Tang, Bao Quoc

2018-06-01

The convergence to equilibrium for renormalised solutions to nonlinear reaction-diffusion systems is studied. The considered reaction-diffusion systems arise from chemical reaction networks with mass action kinetics and satisfy the complex balanced condition. By applying the so-called entropy method, we show that if the system does not have boundary equilibria, i.e. equilibrium states lying on the boundary of R_+^N, then any renormalised solution converges exponentially to the complex balanced equilibrium with a rate, which can be computed explicitly up to a finite-dimensional inequality. This inequality is proven via a contradiction argument and thus not explicitly. An explicit method of proof, however, is provided for a specific application modelling a reversible enzyme reaction by exploiting the specific structure of the conservation laws. Our approach is also useful to study the trend to equilibrium for systems possessing boundary equilibria. More precisely, to show the convergence to equilibrium for systems with boundary equilibria, we establish a sufficient condition in terms of a modified finite-dimensional inequality along trajectories of the system. By assuming this condition, which roughly means that the system produces too much entropy to stay close to a boundary equilibrium for infinite time, the entropy method shows exponential convergence to equilibrium for renormalised solutions to complex balanced systems with boundary equilibria.

Spatially Explicit Modelling of the Belgian Major Endurance Event 'The 100 km Dodentocht'.

Directory of Open Access Journals (Sweden)

Steffie Van Nieuland

Full Text Available 'The 100 km Dodentocht', which takes place annually and has its start in Bornem, Belgium, is a long distance march where participants have to cover a 100 km trail in at most 24 hours. The approximately 11 000 marchers per edition are tracked by making use of passive radio-frequency-identification (RFID. These tracking data were analyzed to build a spatially explicit marching model that gives insights into the dynamics of the event and allows to evaluate the effect of changes in the starting procedure of the event. For building the model, the empirical distribution functions (edf of the marching speeds at every section of the trail in between two consecutive checkpoints and of the checkpoints where marchers retire, are determined, taking into account age, gender, and marching speeds at previous sections. These distribution functions are then used to sample the consecutive speeds and retirement, and as such to simulate the times when individual marchers pass by the consecutive checkpoints. We concluded that the data-driven model simulates the event reliably. Furthermore, we tested three scenarios to reduce the crowdiness along the first part of the trail and in this way were able to conclude that either the start should be moved to a location outside the town center where the streets are at least 25% wider, or that the marchers should start in two groups at two different locations, and that these groups should ideally merge at about 20 km after the start. The crowdiness at the start might also be reduced by installing a bottleneck at the start in order to limit the number of marchers that can pass per unit of time. Consequently, the operating hours of the consecutive checkpoints would be longer. The developed framework can likewise be used to analyze and improve the operation of other endurance events if sufficient tracking data are available.

Age and time effects on implicit and explicit learning

NARCIS (Netherlands)

Verneau, M.; Kamp, J. van der; Savelsbergh, G.J.P.; Looze, M.P. de

2014-01-01

Study Context: It has been proposed that effects of aging are more pronounced for explicit than for implicit motor learning. The authors evaluated this claim by comparing the efficacy of explicit and implicit learning of a movement sequence in young and older adults, and by testing the resilience

Age and Time Effects on Implicit and Explicit Learning

NARCIS (Netherlands)

Verneau, M.M.N.; van der Kamp, J.; Savelsbergh, G.J.P.; de Looze, M.P.

2014-01-01

Study Context: It has been proposed that effects of aging are more pronounced for explicit than for implicit motor learning. The authors evaluated this claim by comparing the efficacy of explicit and implicit learning of a movement sequence in young and older adults, and by testing the resilience

Emissions model of waste treatment operations at the Idaho Chemical Processing Plant

International Nuclear Information System (INIS)

Schindler, R.E.

1995-03-01

An integrated model of the waste treatment systems at the Idaho Chemical Processing Plant (ICPP) was developed using a commercially-available process simulation software (ASPEN Plus) to calculate atmospheric emissions of hazardous chemicals for use in an application for an environmental permit to operate (PTO). The processes covered by the model are the Process Equipment Waste evaporator, High Level Liquid Waste evaporator, New Waste Calcining Facility and Liquid Effluent Treatment and Disposal facility. The processes are described along with the model and its assumptions. The model calculates emissions of NO x , CO, volatile acids, hazardous metals, and organic chemicals. Some calculated relative emissions are summarized and insights on building simulations are discussed

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

Science.gov (United States)

Javadi, A A; Al-Najjar, M M

2007-05-17

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

Modelling Chemical Preservation of Plantain Hybrid Fruits

Directory of Open Access Journals (Sweden)

Ogueri Nwaiwu

2017-08-01

Full Text Available New plantain hybrids plants have been developed but not much has been done on the post-harvest keeping quality of the fruits and how they are affected by microbial colonization. Hence fruits from a tetraploid hybrid PITA 2 (TMPx 548-9 obtained by crossing plantain varieties Obino l’Ewai and Calcutta 4 (AA and two local triploid (AAB plantain landraces Agbagba and Obino l’Ewai were subjected to various concentrations of acetic, sorbic and propionic acid to determine the impact of chemical concentration, chemical type and plantain variety on ripening and weight loss of plantain fruits. Analysis of titratable acidity, moisture content and total soluble solids showed that there were no significant differences between fruits of hybrid and local varieties. The longest time to ripening from harvest (24 days was achieved with fruits of Agbagba treated with 3% propionic acid. However, fruits of PITA 2 hybrid treated with propionic and sorbic acid at 3% showed the longest green life which indicated that the chemicals may work better at higher concentrations. The Obino l’Ewai cultivar had the highest weight loss for all chemical types used. Modelling data obtained showed that plantain variety had the most significant effect on ripening and indicates that ripening of the fruits may depend on the plantain variety. It appears that weight loss of fruits from the plantain hybrid and local cultivars was not affected by the plantain variety, chemical type. The chemicals at higher concentrations may have an effect on ripening of the fruits and will need further investigation.

Mass balance modelling of contaminants in river basins: a flexible matrix approach.

Science.gov (United States)

Warren, Christopher; Mackay, Don; Whelan, Mick; Fox, Kay

2005-12-01

A novel and flexible approach is described for simulating the behaviour of chemicals in river basins. A number (n) of river reaches are defined and their connectivity is described by entries in an n x n matrix. Changes in segmentation can be readily accommodated by altering the matrix entries, without the need for model revision. Two models are described. The simpler QMX-R model only considers advection and an overall loss due to the combined processes of volatilization, net transfer to sediment and degradation. The rate constant for the overall loss is derived from fugacity calculations for a single segment system. The more rigorous QMX-F model performs fugacity calculations for each segment and explicitly includes the processes of advection, evaporation, water-sediment exchange and degradation in both water and sediment. In this way chemical exposure in all compartments (including equilibrium concentrations in biota) can be estimated. Both models are designed to serve as intermediate-complexity exposure assessment tools for river basins with relatively low data requirements. By considering the spatially explicit nature of emission sources and the changes in concentration which occur with transport in the channel system, the approach offers significant advantages over simple one-segment simulations while being more readily applicable than more sophisticated, highly segmented, GIS-based models.

A masked negative self-esteem? : Implicit and explicit self-esteem in patients with Narcissistic Personality Disorder

NARCIS (Netherlands)

Marissen, Marlies A E; Brouwer, Marlies; Hiemstra, Annemarie M F; Deen, Mathijs L; Franken, Ingmar H A

2016-01-01

The mask model of narcissism states that the narcissistic traits of patients with NPD are the result of a compensatory reaction to underlying ego fragility. This model assumes that high explicit self-esteem masks low implicit self-esteem. However, research on narcissism has predominantly focused on

Explicit Oral Narrative Intervention for Students with Williams Syndrome

Directory of Open Access Journals (Sweden)

Eliseo Diez-Itza

2018-01-01

Full Text Available Narrative skills play a crucial role in organizing experience, facilitating social interaction and building academic discourse and literacy. They are at the interface of cognitive, social, and linguistic abilities related to school engagement. Despite their relative strengths in social and grammatical skills, students with Williams syndrome (WS do not show parallel cognitive and pragmatic performance in narrative generation tasks. The aim of the present study was to assess retelling of a TV cartoon tale and the effect of an individualized explicit instruction of the narrative structure. Participants included eight students with WS who attended different special education levels. Narratives were elicited in two sessions (pre and post intervention, and were transcribed, coded and analyzed using the tools of the CHILDES Project. Narratives were coded for productivity and complexity at the microstructure and macrostructure levels. Microstructure productivity (i.e., length of narratives included number of utterances, clauses, and tokens. Microstructure complexity included mean length of utterances, lexical diversity and use of discourse markers as cohesive devices. Narrative macrostructure was assessed for textual coherence through the Pragmatic Evaluation Protocol for Speech Corpora (PREP-CORP. Macrostructure productivity and complexity included, respectively, the recall and sequential order of scenarios, episodes, events and characters. A total of four intervention sessions, lasting approximately 20 min, were delivered individually once a week. This brief intervention addressed explicit instruction about the narrative structure and the use of specific discourse markers to improve cohesion of story retellings. Intervention strategies included verbal scaffolding and modeling, conversational context for retelling the story and visual support with pictures printed from the cartoon. Results showed significant changes in WS students’ retelling of the

Explicit Oral Narrative Intervention for Students with Williams Syndrome

Science.gov (United States)

Diez-Itza, Eliseo; Martínez, Verónica; Pérez, Vanesa; Fernández-Urquiza, Maite

2018-01-01

Narrative skills play a crucial role in organizing experience, facilitating social interaction and building academic discourse and literacy. They are at the interface of cognitive, social, and linguistic abilities related to school engagement. Despite their relative strengths in social and grammatical skills, students with Williams syndrome (WS) do not show parallel cognitive and pragmatic performance in narrative generation tasks. The aim of the present study was to assess retelling of a TV cartoon tale and the effect of an individualized explicit instruction of the narrative structure. Participants included eight students with WS who attended different special education levels. Narratives were elicited in two sessions (pre and post intervention), and were transcribed, coded and analyzed using the tools of the CHILDES Project. Narratives were coded for productivity and complexity at the microstructure and macrostructure levels. Microstructure productivity (i.e., length of narratives) included number of utterances, clauses, and tokens. Microstructure complexity included mean length of utterances, lexical diversity and use of discourse markers as cohesive devices. Narrative macrostructure was assessed for textual coherence through the Pragmatic Evaluation Protocol for Speech Corpora (PREP-CORP). Macrostructure productivity and complexity included, respectively, the recall and sequential order of scenarios, episodes, events and characters. A total of four intervention sessions, lasting approximately 20 min, were delivered individually once a week. This brief intervention addressed explicit instruction about the narrative structure and the use of specific discourse markers to improve cohesion of story retellings. Intervention strategies included verbal scaffolding and modeling, conversational context for retelling the story and visual support with pictures printed from the cartoon. Results showed significant changes in WS students’ retelling of the story, both at

Explicit time integration of finite element models on a vectorized, concurrent computer with shared memory

Science.gov (United States)

Gilbertsen, Noreen D.; Belytschko, Ted

1990-01-01

The implementation of a nonlinear explicit program on a vectorized, concurrent computer with shared memory is described and studied. The conflict between vectorization and concurrency is described and some guidelines are given for optimal block sizes. Several example problems are summarized to illustrate the types of speed-ups which can be achieved by reprogramming as compared to compiler optimization.

On the Reliability of Implicit and Explicit Memory Measures.

Science.gov (United States)

Buchner, Axel; Wippich, Werner

2000-01-01

Studied the reliability of implicit and explicit memory tests in experiments involving these tests. Results with 168, 84, 120, and 128 undergraduates show that methodological artifacts may cause implicit memory tests to have lower reliability than explicit memory tests, but that implicit tests need not necessarily be less reliable. (SLD)

Exploring the Interaction of Implicit and Explicit Processes to Facilitate Individual Skill Learning

National Research Council Canada - National Science Library

Sun, Ron; Mathews, Robert C

2005-01-01

.... It helps us to explain (and eventually to predict) training and learning processes. The results of the experiments support the theory of the interactions of implicit and explicit learning processes during skill acquisition. The outcomes (data, models, and theories) provide a more detailed, clearer and more comprehensive perspective on skill learning.

Increasing the sampling efficiency of protein conformational transition using velocity-scaling optimized hybrid explicit/implicit solvent REMD simulation

Energy Technology Data Exchange (ETDEWEB)

Yu, Yuqi; Wang, Jinan; Shao, Qiang, E-mail: qshao@mail.shcnc.ac.cn, E-mail: Jiye.Shi@ucb.com, E-mail: wlzhu@mail.shcnc.ac.cn; Zhu, Weiliang, E-mail: qshao@mail.shcnc.ac.cn, E-mail: Jiye.Shi@ucb.com, E-mail: wlzhu@mail.shcnc.ac.cn [ACS Key Laboratory of Receptor Research, Drug Discovery and Design Center, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203 (China); Shi, Jiye, E-mail: qshao@mail.shcnc.ac.cn, E-mail: Jiye.Shi@ucb.com, E-mail: wlzhu@mail.shcnc.ac.cn [UCB Pharma, 216 Bath Road, Slough SL1 4EN (United Kingdom)

2015-03-28

The application of temperature replica exchange molecular dynamics (REMD) simulation on protein motion is limited by its huge requirement of computational resource, particularly when explicit solvent model is implemented. In the previous study, we developed a velocity-scaling optimized hybrid explicit/implicit solvent REMD method with the hope to reduce the temperature (replica) number on the premise of maintaining high sampling efficiency. In this study, we utilized this method to characterize and energetically identify the conformational transition pathway of a protein model, the N-terminal domain of calmodulin. In comparison to the standard explicit solvent REMD simulation, the hybrid REMD is much less computationally expensive but, meanwhile, gives accurate evaluation of the structural and thermodynamic properties of the conformational transition which are in well agreement with the standard REMD simulation. Therefore, the hybrid REMD could highly increase the computational efficiency and thus expand the application of REMD simulation to larger-size protein systems.

Biomass supply from alternative cellulosic crops and crop residues: A spatially explicit bioeconomic modeling approach

International Nuclear Information System (INIS)

Egbendewe-Mondzozo, Aklesso; Swinton, Scott M.; Izaurralde, César R.; Manowitz, David H.; Zhang, Xuesong

2011-01-01

This paper introduces a spatially-explicit bioeconomic model for the study of potential cellulosic biomass supply. For biomass crops to begin to replace current crops, farmers must earn more from them than from current crops. Using weather, topographic and soil data, the terrestrial ecosystem model, EPIC, dynamically simulates multiple cropping systems that vary by crop rotation, tillage, fertilization and residue removal rate. EPIC generates predicted crop yield and environmental outcomes over multiple watersheds. These EPIC results are used to parameterize a regional profit-maximization mathematical programming model that identifies profitable cropping system choices. The bioeconomic model is calibrated to 2007–09 crop production in a 9-county region of southwest Michigan. A simulation of biomass supply in response to rising biomass prices shows that cellulosic residues from corn stover and wheat straw begin to be supplied at minimum delivered biomass:corn grain price ratios of 0.15 and 0.18, respectively. At the mean corn price of $162.6/Mg ($4.13 per bushel) at commercial moisture content during 2007–2009, these ratios correspond to stover and straw prices of $24 and $29 per dry Mg. Perennial bioenergy crops begin to be supplied at price levels 2–3 times higher. Average biomass transport costs to the biorefinery plant range from $6 to $20/Mg compared to conventional crop production practices in the area, biomass supply from annual crop residues increased greenhouse gas emissions and reduced water quality through increased nutrient loss. By contrast, perennial cellulosic biomass crop production reduced greenhouse gas emissions and improved water quality. -- Highlights: ► A new bioeconomic model predicts biomass supply and its environmental impacts. ► The model captures the opportunity cost of switching to new cellulosic crops. ► Biomass from crop residues is supplied at lower biomass price than cellulosic crops. ► Biomass from cellulosic crops has

Spatially explicit multi-criteria decision analysis for managing vector-borne diseases

Science.gov (United States)

2011-01-01

The complex epidemiology of vector-borne diseases creates significant challenges in the design and delivery of prevention and control strategies, especially in light of rapid social and environmental changes. Spatial models for predicting disease risk based on environmental factors such as climate and landscape have been developed for a number of important vector-borne diseases. The resulting risk maps have proven value for highlighting areas for targeting public health programs. However, these methods generally only offer technical information on the spatial distribution of disease risk itself, which may be incomplete for making decisions in a complex situation. In prioritizing surveillance and intervention strategies, decision-makers often also need to consider spatially explicit information on other important dimensions, such as the regional specificity of public acceptance, population vulnerability, resource availability, intervention effectiveness, and land use. There is a need for a unified strategy for supporting public health decision making that integrates available data for assessing spatially explicit disease risk, with other criteria, to implement effective prevention and control strategies. Multi-criteria decision analysis (MCDA) is a decision support tool that allows for the consideration of diverse quantitative and qualitative criteria using both data-driven and qualitative indicators for evaluating alternative strategies with transparency and stakeholder participation. Here we propose a MCDA-based approach to the development of geospatial models and spatially explicit decision support tools for the management of vector-borne diseases. We describe the conceptual framework that MCDA offers as well as technical considerations, approaches to implementation and expected outcomes. We conclude that MCDA is a powerful tool that offers tremendous potential for use in public health decision-making in general and vector-borne disease management in particular

Spatially explicit multi-criteria decision analysis for managing vector-borne diseases

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Hongoh Valerie

2011-12-01

Full Text Available Abstract The complex epidemiology of vector-borne diseases creates significant challenges in the design and delivery of prevention and control strategies, especially in light of rapid social and environmental changes. Spatial models for predicting disease risk based on environmental factors such as climate and landscape have been developed for a number of important vector-borne diseases. The resulting risk maps have proven value for highlighting areas for targeting public health programs. However, these methods generally only offer technical information on the spatial distribution of disease risk itself, which may be incomplete for making decisions in a complex situation. In prioritizing surveillance and intervention strategies, decision-makers often also need to consider spatially explicit information on other important dimensions, such as the regional specificity of public acceptance, population vulnerability, resource availability, intervention effectiveness, and land use. There is a need for a unified strategy for supporting public health decision making that integrates available data for assessing spatially explicit disease risk, with other criteria, to implement effective prevention and control strategies. Multi-criteria decision analysis (MCDA is a decision support tool that allows for the consideration of diverse quantitative and qualitative criteria using both data-driven and qualitative indicators for evaluating alternative strategies with transparency and stakeholder participation. Here we propose a MCDA-based approach to the development of geospatial models and spatially explicit decision support tools for the management of vector-borne diseases. We describe the conceptual framework that MCDA offers as well as technical considerations, approaches to implementation and expected outcomes. We conclude that MCDA is a powerful tool that offers tremendous potential for use in public health decision-making in general and vector

Reducing fertilizer-nitrogen losses from rowcrop landscapes: Insights and implications from a spatially explicit watershed model

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McLellan, Eileen; Schilling, Keith; Robertson, Dale M.

2015-01-01

We present conceptual and quantitative models that predict changes in fertilizer-derived nitrogen delivery from rowcrop landscapes caused by agricultural conservation efforts implemented to reduce nutrient inputs and transport and increase nutrient retention in the landscape. To evaluate the relative importance of changes in the sources, transport, and sinks of fertilizer-derived nitrogen across a region, we use the spatially explicit SPAtially Referenced Regression On Watershed attributes watershed model to map the distribution, at the small watershed scale within the Upper Mississippi-Ohio River Basin (UMORB), of: (1) fertilizer inputs; (2) nutrient attenuation during delivery of those inputs to the UMORB outlet; and (3) nitrogen export from the UMORB outlet. Comparing these spatial distributions suggests that the amount of fertilizer input and degree of nutrient attenuation are both important in determining the extent of nitrogen export. From a management perspective, this means that agricultural conservation efforts to reduce nitrogen export would benefit by: (1) expanding their focus to include activities that restore and enhance nutrient processing in these highly altered landscapes; and (2) targeting specific types of best management practices to watersheds where they will be most valuable. Doing so successfully may result in a shift in current approaches to conservation planning, outreach, and funding.

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

International Nuclear Information System (INIS)

Li, Tiejun; Lin, Feng

2016-01-01

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

Some Sensitivity Studies of Chemical Transport Simulated in Models of the Soil-Plant-Litter System

Energy Technology Data Exchange (ETDEWEB)

Begovich, C.L.

2002-10-28

Fifteen parameters in a set of five coupled models describing carbon, water, and chemical dynamics in the soil-plant-litter system were varied in a sensitivity analysis of model response. Results are presented for chemical distribution in the components of soil, plants, and litter along with selected responses of biomass, internal chemical transport (xylem and phloem pathways), and chemical uptake. Response and sensitivity coefficients are presented for up to 102 model outputs in an appendix. Two soil properties (chemical distribution coefficient and chemical solubility) and three plant properties (leaf chemical permeability, cuticle thickness, and root chemical conductivity) had the greatest influence on chemical transport in the soil-plant-litter system under the conditions examined. Pollutant gas uptake (SO{sub 2}) increased with change in plant properties that increased plant growth. Heavy metal dynamics in litter responded to plant properties (phloem resistance, respiration characteristics) which induced changes in the chemical cycling to the litter system. Some of the SO{sub 2} and heavy metal responses were not expected but became apparent through the modeling analysis.

The Development of Explicit Memory for Basic Perceptual Features.

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Gulya, Michelle; Rossi-George, Alba; Hartshorn, Kristen; Vieira, Aurora; Rovee-Collier, Carolyn; Johnson, Marcia K.; Chalfonte, Barbara L.

2002-01-01

Three experiments with 164 individuals between 4 and 80 years old examined age-related changes in explicit memory for three perceptual features: item identity, color, and location. Findings indicated that performance on explicit memory tests was not a consistent inverted U-shaped function of age across various features, but depended on the…

Making things explicit using instructional materials: a case study of a Singapore teacher's practice

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Leong, Yew Hoong; Cheng, Lu Pien; Toh, Wei Yeng Karen; Kaur, Berinderjeet; Toh, Tin Lam

2018-04-01

The phrase `make it explicit' is a common advice given to teachers. It is, however, not clear to us what this actually means when translated into classroom practice. Our review found that we are not alone: "explicit" is used in different ways in the education literature. This paper explores, through a case study of a teacher who stated "making things explicit" as an ostensible goal of his instructional practice, how the explicitation is realised in teaching mathematics. In particular, we examine how he used the instructional materials that he crafted to fulfil his goal of explicitation. We were able to uncover three strategies he used: explicit-from, explicit-within, and explicit-to.

Modeling strength loss in wood by chemical composition. Part I, An individual component model for southern pine

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J. E. Winandy; P. K. Lebow

2001-01-01

In this study, we develop models for predicting loss in bending strength of clear, straight-grained pine from changes in chemical composition. Although significant work needs to be done before truly universal predictive models are developed, a quantitative fundamental relationship between changes in chemical composition and strength loss for pine was demonstrated. In...

Explicitly computing geodetic coordinates from Cartesian coordinates

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Zeng, Huaien

2013-04-01

This paper presents a new form of quartic equation based on Lagrange's extremum law and a Groebner basis under the constraint that the geodetic height is the shortest distance between a given point and the reference ellipsoid. A very explicit and concise formulae of the quartic equation by Ferrari's line is found, which avoids the need of a good starting guess for iterative methods. A new explicit algorithm is then proposed to compute geodetic coordinates from Cartesian coordinates. The convergence region of the algorithm is investigated and the corresponding correct solution is given. Lastly, the algorithm is validated with numerical experiments.

Content relatedness in the social web based on social explicit semantic analysis

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Ntalianis, Klimis; Otterbacher, Jahna; Mastorakis, Nikolaos

2017-06-01

In this paper a novel content relatedness algorithm for social media content is proposed, based on the Explicit Semantic Analysis (ESA) technique. The proposed scheme takes into consideration social interactions. In particular starting from the vector space representation model, similarity is expressed by a summation of term weight products. In this paper, term weights are estimated by a social computing method, where the strength of each term is calculated by the attention the terms receives. For this reason each post is split into two parts, title and comments area, while attention is defined by the number of social interactions such as likes and shares. The overall approach is named Social Explicit Semantic Analysis. Experimental results on real data show the advantages and limitations of the proposed approach, while an initial comparison between ESA and S-ESA is very promising.

Integration of orthographic, conceptual, and episodic information on implicit and explicit tests.

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Weldon, M S; Massaro, D W

1996-03-01

An experiment was conducted to determine how orthographic and conceptual information are integrated during incidental and intentional retrieval. Subjects studied word lists with either a shallow (counting vowels) or deep (rating pleasantness) processing task, then received either an implicit or explicit word fragment completion (WFC) test. At test, word fragments contained 0, 1, 2, or 4 letters, and were accompanied by 0, 1, 2, or 3 semantically related words. On both the implicit and explicit tests, performance improved with increases in the numbers of letters and words. When semantic cues were presented with the word fragments, the implicit test became more conceptually drive. Still, conceptual processing had a larger effect in intentional than in incidental retrieval. The Fuzzy Logical Model of Perception (FLMP) provided a good description of how orthographic, semantic, and episodic information were combined during retrieval.

Prediction of Chemical Function: Model Development and Application

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The United States Environmental Protection Agency’s Exposure Forecaster (ExpoCast) project is developing both statistical and mechanism-based computational models for predicting exposures to thousands of chemicals, including those in consumer products. The high-throughput (...

Development of estrogen receptor beta binding prediction model using large sets of chemicals.

Science.gov (United States)

Sakkiah, Sugunadevi; Selvaraj, Chandrabose; Gong, Ping; Zhang, Chaoyang; Tong, Weida; Hong, Huixiao

2017-11-03

We developed an ER β binding prediction model to facilitate identification of chemicals specifically bind ER β or ER α together with our previously developed ER α binding model. Decision Forest was used to train ER β binding prediction model based on a large set of compounds obtained from EADB. Model performance was estimated through 1000 iterations of 5-fold cross validations. Prediction confidence was analyzed using predictions from the cross validations. Informative chemical features for ER β binding were identified through analysis of the frequency data of chemical descriptors used in the models in the 5-fold cross validations. 1000 permutations were conducted to assess the chance correlation. The average accuracy of 5-fold cross validations was 93.14% with a standard deviation of 0.64%. Prediction confidence analysis indicated that the higher the prediction confidence the more accurate the predictions. Permutation testing results revealed that the prediction model is unlikely generated by chance. Eighteen informative descriptors were identified to be important to ER β binding prediction. Application of the prediction model to the data from ToxCast project yielded very high sensitivity of 90-92%. Our results demonstrated ER β binding of chemicals could be accurately predicted using the developed model. Coupling with our previously developed ER α prediction model, this model could be expected to facilitate drug development through identification of chemicals that specifically bind ER β or ER α .

Brief communication: the ecosystem perspective in ecotoxicology as a way forward for the ecological risk assessment of chemicals.

Science.gov (United States)

De Laender, Frederik; Janssen, Colin R

2013-07-01

One of the objectives of the European Union (EU) ecological risk assessment of chemicals (ERA) is to derive maximum environmental concentrations that are not expected to cause adverse ecological effects. To this end, related EU directives list protection goals as well as guidelines that should be used to reach these goals. It is generally accepted that the individual-level endpoints on which these guidelines are based do not correspond to the listed population- and ecosystem-level protection goals. In this article, we identify 5 research topics that are key to bridging this gap: 1) the refinement of population-level effects and recovery rates by explicitly taking into account competition and 2) predation, 3) the assessment of chemical effects on biodiversity, 4) the assessment of chemical stress on ecosystem functions and services, and 5) the quantification of the effects of chemical mixtures. In addition, we illustrate why an ecosystem perspective is needed to address these topics and to inform the risk assessment process. We propose the use of existing ecotoxicological community, food web, and ecosystem models to tackle these issues and discuss why new models are needed to predict chemical effects on biodiversity. Copyright © 2013 SETAC.

A zero-dimensional model for electrothermal-chemical launchers

International Nuclear Information System (INIS)

Song Shengyi; Chen Li; Sun Chengwei

2002-01-01

In this paper a zero-dimensional (0-D) model for the electrothermal-chemical (ETC) launchers has been established, where the propellant is an energetic work liquid. The model consists of three parts to correspond to three steps of the process in ETC launching. The results calculated with the model are well compared to the measured ones. Additionally, the dependence of chamber pressure, mass fraction of burnt propellant and muzzle velocity of projectile on capillary current has been investigated

Solving the Sea-Level Equation in an Explicit Time Differencing Scheme

Science.gov (United States)

Klemann, V.; Hagedoorn, J. M.; Thomas, M.

2016-12-01

In preparation of coupling the solid-earth to an ice-sheet compartment in an earth-system model, the dependency of initial topography on the ice-sheet history and viscosity structure has to be analysed. In this study, we discuss this dependency and how it influences the reconstruction of former sea level during a glacial cycle. The modelling is based on the VILMA code in which the field equations are solved in the time domain applying an explicit time-differencing scheme. The sea-level equation is solved simultaneously in the same explicit scheme as the viscoleastic field equations (Hagedoorn et al., 2007). With the assumption of only small changes, we neglect the iterative solution at each time step as suggested by e.g. Kendall et al. (2005). Nevertheless, the prediction of the initial paleo topography in case of moving coastlines remains to be iterated by repeated integration of the whole load history. The sensitivity study sketched at the beginning is accordingly motivated by the question if the iteration of the paleo topography can be replaced by a predefined one. This study is part of the German paleoclimate modelling initiative PalMod. Lit:Hagedoorn JM, Wolf D, Martinec Z, 2007. An estimate of global mean sea-level rise inferred from tide-gauge measurements using glacial-isostatic models consistent with the relative sea-level record. Pure appl. Geophys. 164: 791-818, doi:10.1007/s00024-007-0186-7Kendall RA, Mitrovica JX, Milne GA, 2005. On post-glacial sea level - II. Numerical formulation and comparative reesults on spherically symmetric models. Geophys. J. Int., 161: 679-706, doi:10.1111/j.365-246.X.2005.02553.x