Fast Whole-Engine Stirling Analysis

NASA Technical Reports Server (NTRS)

Dyson, Rodger W.; Wilson, Scott D.; Tew, Roy C.; Demko, Rikako

2005-01-01

An experimentally validated approach is described for fast axisymmetric Stirling engine simulations. These simulations include the entire displacer interior and demonstrate it is possible to model a complete engine cycle in less than an hour. The focus of this effort was to demonstrate it is possible to produce useful Stirling engine performance results in a time-frame short enough to impact design decisions. The combination of utilizing the latest 64-bit Opteron computer processors, fiber-optical Myrinet communications, dynamic meshing, and across zone partitioning has enabled solution times at least 240 times faster than previous attempts at simulating the axisymmetric Stirling engine. A comparison of the multidimensional results, calibrated one-dimensional results, and known experimental results is shown. This preliminary comparison demonstrates that axisymmetric simulations can be very accurate, but more work remains to improve the simulations through such means as modifying the thermal equilibrium regenerator models, adding fluid-structure interactions, including radiation effects, and incorporating mechanodynamics.

Fast Whole-Engine Stirling Analysis

NASA Technical Reports Server (NTRS)

Dyson, Rodger W.; Wilson, Scott D.; Tew, Roy C.; Demko, Rikako

2007-01-01

An experimentally validated approach is described for fast axisymmetric Stirling engine simulations. These simulations include the entire displacer interior and demonstrate it is possible to model a complete engine cycle in less than an hour. The focus of this effort was to demonstrate it is possible to produce useful Stirling engine performance results in a time-frame short enough to impact design decisions. The combination of utilizing the latest 64-bit Opteron computer processors, fiber-optical Myrinet communications, dynamic meshing, and across zone partitioning has enabled solution times at least 240 times faster than previous attempts at simulating the axisymmetric Stirling engine. A comparison of the multidimensional results, calibrated one-dimensional results, and known experimental results is shown. This preliminary comparison demonstrates that axisymmetric simulations can be very accurate, but more work remains to improve the simulations through such means as modifying the thermal equilibrium regenerator models, adding fluid-structure interactions, including radiation effects, and incorporating mechanodynamics.

High-performance parallel analysis of coupled problems for aircraft propulsion

NASA Technical Reports Server (NTRS)

Felippa, C. A.; Farhat, C.; Lanteri, S.; Gumaste, U.; Ronaghi, M.

1994-01-01

Applications are described of high-performance parallel, computation for the analysis of complete jet engines, considering its multi-discipline coupled problem. The coupled problem involves interaction of structures with gas dynamics, heat conduction and heat transfer in aircraft engines. The methodology issues addressed include: consistent discrete formulation of coupled problems with emphasis on coupling phenomena; effect of partitioning strategies, augmentation and temporal solution procedures; sensitivity of response to problem parameters; and methods for interfacing multiscale discretizations in different single fields. The computer implementation issues addressed include: parallel treatment of coupled systems; domain decomposition and mesh partitioning strategies; data representation in object-oriented form and mapping to hardware driven representation, and tradeoff studies between partitioning schemes and fully coupled treatment.

General linear methods and friends: Toward efficient solutions of multiphysics problems

NASA Astrophysics Data System (ADS)

Sandu, Adrian

2017-07-01

Time dependent multiphysics partial differential equations are of great practical importance as they model diverse phenomena that appear in mechanical and chemical engineering, aeronautics, astrophysics, meteorology and oceanography, financial modeling, environmental sciences, etc. There is no single best time discretization for the complex multiphysics systems of practical interest. We discuss "multimethod" approaches that combine different time steps and discretizations using the rigourous frameworks provided by Partitioned General Linear Methods and Generalize-structure Additive Runge Kutta Methods..

Study of VOCs transport and storage in porous media and assemblies

NASA Astrophysics Data System (ADS)

Xu, Jing

Indoor VOCs concentrations are influenced greatly by the transport and storage of VOCs in building and furnishing materials, majority of which belong to porous media. The transport and storage ability of a porous media for a given VOC can be characterized by its diffusion coefficient and partition coefficient, respectively, and such data are currently lacking. Besides, environmental conditions are another important factor that affects the VOCs emission. The main purposes of this dissertation are: (1) validate the similarity hypothesis between the transport of water vapor and VOCs in porous materials, and help build a database of VOC transport and storage properties with the assistance of the similarity hypothesis; (2) investigate the effect of relative humidity on the diffusion and partition coefficients; (3) develop a numerical multilayer model to simulate the VOCs' emission characteristics in both short and long term. To better understand the similarity and difference between moisture and volatile organic compounds (VOCs) diffusion through porous media, a dynamic dual-chamber experimental system was developed. The diffusion coefficients and partition coefficients of moisture and selected VOCs in materials were compared. Based on the developed similarity theory, the diffusion behavior of each particular VOC in porous media is predictable as long as the similarity coefficient of the VOC is known. Experimental results showed that relative humidity in the 80%RH led to a higher partition coefficient for formaldehyde compared to 50%RH. However, between 25% and 50% RH, there was no significant difference in partition coefficient. The partition coefficient of toluene decreased with the increase of humidity due to competition with water molecules for pore surface area and the non-soluble nature of toluene. The solubility of VOCs was found to correlate well with the partition coefficient of VOCs. The partition coefficient of VOCs was not simply inversely proportional to the vapor pressure of the compound, but also increased with the increase of the Henry's law constant. Experiment results also showed that a higher relative humidity led to a larger effective diffusion coefficient for both conventional wallboard and green wallboard. The partition coefficient (Kma) of formaldehyde in conventional wallboard was larger at 50% RH than at 20% RH, while the difference in partition coefficient between 50% RH and 70% RH was insignificant. For the green wallboard and green carpet, the partition coefficient increased slightly with the increase of relative humidity from 20% to 50% and 70%. Engineered wood products such as particleboard have widely been used with wood veneer and laminate to form multilayer assembly work surfaces or panels. The multilayer model study in this dissertation comprised both numerical and experimental investigation of the VOCs emission from such an assembly. A coupled 1D multilayer model based on CHAMPS (coupled heat, air, moisture and pollutant simulations) was first described. Later, the transport properties of each material layer were determined. Several emission cases from a three-layered heterogeneous work assembly were modeled using a developed simulation model. At last, the numerical model was verified by the experimental data of both hexanal and acetaldehyde emissions in a 50L standard small scale chamber. The model is promising in predicting VOCs' emissions for multilayered porous materials in emission tests.

P-HARP: A parallel dynamic spectral partitioner

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sohn, A.; Biswas, R.; Simon, H.D.

1997-05-01

Partitioning unstructured graphs is central to the parallel solution of problems in computational science and engineering. The authors have introduced earlier the sequential version of an inertial spectral partitioner called HARP which maintains the quality of recursive spectral bisection (RSB) while forming the partitions an order of magnitude faster than RSB. The serial HARP is known to be the fastest spectral partitioner to date, three to four times faster than similar partitioners on a variety of meshes. This paper presents a parallel version of HARP, called P-HARP. Two types of parallelism have been exploited: loop level parallelism and recursive parallelism.more » P-HARP has been implemented in MPI on the SGI/Cray T3E and the IBM SP2. Experimental results demonstrate that P-HARP can partition a mesh of over 100,000 vertices into 256 partitions in 0.25 seconds on a 64-processor T3E. Experimental results further show that P-HARP can give nearly a 20-fold speedup on 64 processors. These results indicate that graph partitioning is no longer a major bottleneck that hinders the advancement of computational science and engineering for dynamically-changing real-world applications.« less

BPS/CFT Correspondence III: Gauge Origami Partition Function and qq-Characters

NASA Astrophysics Data System (ADS)

Nekrasov, Nikita

2018-03-01

We study generalized gauge theories engineered by taking the low energy limit of the Dp branes wrapping {X × {T}^{p-3}}, with X a possibly singular surface in a Calabi-Yau fourfold Z. For toric Z and X the partition function can be computed by localization, making it a statistical mechanical model, called the gauge origami. The random variables are the ensembles of Young diagrams. The building block of the gauge origami is associated with a tetrahedron, whose edges are colored by vector spaces. We show the properly normalized partition function is an entire function of the Coulomb moduli, for generic values of the {Ω} -background parameters. The orbifold version of the theory defines the qq-character operators, with and without the surface defects. The analytic properties are the consequence of a relative compactness of the moduli spaces M({ěc n}, k) of crossed and spiked instantons, demonstrated in "BPS/CFT correspondence II: instantons at crossroads, moduli and compactness theorem".

Partitioning of Nitric Acid to Nitrate by NaCl and CaCO3 and Its Effect on Nitrogen Deposition

NASA Astrophysics Data System (ADS)

Evans, M. C.; Campbell, S. W.; Poor, N. D.

2003-12-01

Nitrogen oxides produced by combustion in automobile engines, power plant boilers, and industrial processes are transformed to nitric acid in the atmosphere. This nitric acid then deposits to land or water and may be a significant nitrogen input to sensitive coastal estuaries. The sodium chloride from sea salt spray and calcium carbonate from mineral dust react in the atmosphere with nitric acid to form sodium nitrate or calcium nitrate, respectively. The nitrate particle deposition velocity can be substantially lower than that of nitric acid, which may lower the atmospheric nitrogen deposition rate near the urban sources of nitrogen oxides but raise the deposition rate over the open water. The relative effects of different ambient air concentrations of sodium chloride and calcium carbonate on nitrogen atmospheric deposition rates were examined by using the EQUISOLVII model to estimate the partitioning of nitric acid to nitrate combined with the NOAA buoy model and Williams model to calculate the gas and aerosol deposition velocities.

A set partitioning reformulation for the multiple-choice multidimensional knapsack problem

NASA Astrophysics Data System (ADS)

Voß, Stefan; Lalla-Ruiz, Eduardo

2016-05-01

The Multiple-choice Multidimensional Knapsack Problem (MMKP) is a well-known ?-hard combinatorial optimization problem that has received a lot of attention from the research community as it can be easily translated to several real-world problems arising in areas such as allocating resources, reliability engineering, cognitive radio networks, cloud computing, etc. In this regard, an exact model that is able to provide high-quality feasible solutions for solving it or being partially included in algorithmic schemes is desirable. The MMKP basically consists of finding a subset of objects that maximizes the total profit while observing some capacity restrictions. In this article a reformulation of the MMKP as a set partitioning problem is proposed to allow for new insights into modelling the MMKP. The computational experimentation provides new insights into the problem itself and shows that the new model is able to improve on the best of the known results for some of the most common benchmark instances.

Strainrange partitioning behavior of an automotive turbine alloy

NASA Technical Reports Server (NTRS)

Annis, C. G.; Vanwanderham, M. C.; Wallace, R. M.

1976-01-01

This report addresses Strainrange Partitioning, an advanced life prediction analysis procedure, as applied to CA-101 (cast IN 792 + Hf), an alloy proposed for turbine disks in automotive gas turbine engines. The methodology was successful in predicting specimen life under thermal-mechanical cycling, to within a factor of + or - 2.

Drug Distribution. Part 1. Models to Predict Membrane Partitioning.

PubMed

Nagar, Swati; Korzekwa, Ken

2017-03-01

Tissue partitioning is an important component of drug distribution and half-life. Protein binding and lipid partitioning together determine drug distribution. Two structure-based models to predict partitioning into microsomal membranes are presented. An orientation-based model was developed using a membrane template and atom-based relative free energy functions to select drug conformations and orientations for neutral and basic drugs. The resulting model predicts the correct membrane positions for nine compounds tested, and predicts the membrane partitioning for n = 67 drugs with an average fold-error of 2.4. Next, a more facile descriptor-based model was developed for acids, neutrals and bases. This model considers the partitioning of neutral and ionized species at equilibrium, and can predict membrane partitioning with an average fold-error of 2.0 (n = 92 drugs). Together these models suggest that drug orientation is important for membrane partitioning and that membrane partitioning can be well predicted from physicochemical properties.

Unified constitutive material models for nonlinear finite-element structural analysis. [gas turbine engine blades and vanes

NASA Technical Reports Server (NTRS)

Kaufman, A.; Laflen, J. H.; Lindholm, U. S.

1985-01-01

Unified constitutive material models were developed for structural analyses of aircraft gas turbine engine components with particular application to isotropic materials used for high-pressure stage turbine blades and vanes. Forms or combinations of models independently proposed by Bodner and Walker were considered. These theories combine time-dependent and time-independent aspects of inelasticity into a continuous spectrum of behavior. This is in sharp contrast to previous classical approaches that partition inelastic strain into uncoupled plastic and creep components. Predicted stress-strain responses from these models were evaluated against monotonic and cyclic test results for uniaxial specimens of two cast nickel-base alloys, B1900+Hf and Rene' 80. Previously obtained tension-torsion test results for Hastelloy X alloy were used to evaluate multiaxial stress-strain cycle predictions. The unified models, as well as appropriate algorithms for integrating the constitutive equations, were implemented in finite-element computer codes.

Partitioning of Nanoparticles into Organic Phases and Model Cells

DOE Office of Scientific and Technical Information (OSTI.GOV)

Posner, J.D.; Westerhoff, P.; Hou, W-C.

2011-08-25

There is a recognized need to understand and predict the fate, transport and bioavailability of engineered nanoparticles (ENPs) in aquatic and soil ecosystems. Recent research focuses on either collection of empirical data (e.g., removal of a specific NP through water or soil matrices under variable experimental conditions) or precise NP characterization (e.g. size, degree of aggregation, morphology, zeta potential, purity, surface chemistry, and stability). However, it is almost impossible to transition from these precise measurements to models suitable to assess the NP behavior in the environment with complex and heterogeneous matrices. For decades, the USEPA has developed and applies basicmore » partitioning parameters (e.g., octanol-water partition coefficients) and models (e.g., EPI Suite, ECOSAR) to predict the environmental fate, bioavailability, and toxicity of organic pollutants (e.g., pesticides, hydrocarbons, etc.). In this project we have investigated the hypothesis that NP partition coefficients between water and organic phases (octanol or lipid bilayer) is highly dependent on their physiochemical properties, aggregation, and presence of natural constituents in aquatic environments (salts, natural organic matter), which may impact their partitioning into biological matrices (bioaccumulation) and human exposure (bioavailability) as well as the eventual usage in modeling the fate and bioavailability of ENPs. In this report, we use the terminology "partitioning" to operationally define the fraction of ENPs distributed among different phases. The mechanisms leading to this partitioning probably involve both chemical force interactions (hydrophobic association, hydrogen bonding, ligand exchange, etc.) and physical forces that bring the ENPs in close contact with the phase interfaces (diffusion, electrostatic interactions, mixing turbulence, etc.). Our work focuses on partitioning, but also provides insight into the relative behavior of ENPs as either "more like dissolved substances" or "more like colloids" as the division between behaviors of macromolecules versus colloids remains ill-defined. Below we detail our work on two broadly defined objectives: (i) Partitioning of ENP into octanol, lipid bilayer, and water, and (ii) disruption of lipid bilayers by ENPs. We have found that the partitioning of NP reaches pseudo-equilibrium distributions between water and organic phases. The equilibrium partitioning most strongly depends on the particle surface charge, which leads us to the conclusion that electrostatic interactions are critical to understanding the fate of NP in the environment. We also show that the kinetic rate at which particle partition is a function of their size (small particles partition faster by number) as can be predicted from simple DLVO models. We have found that particle number density is the most effective dosimetry to present our results and provide quantitative comparison across experiments and experimental platforms. Cumulatively, our work shows that lipid bilayers are a more effective organic phase than octanol because of the definable surface area and ease of interpretation of the results. Our early comparison of NP partitioning between water and lipids suggest that this measurement can be predictive of bioaccumulation in aquatic organisms. We have shown that nanoparticle disrupt lipid bilayer membranes and detail how NP-bilayer interaction leads to the malfunction of lipid bilayers in regulating the fluxes of ionic charges and molecules. Our results show that the disruption of the lipid membranes is similar to that of toxin melittin, except single particles can disrupt a bilayer. We show that only a single particle is required to disrupt a 150 nm DOPC liposome. The equilibrium leakage of membranes is a function of the particle number density and particle surface charge, consistent with results from our partitioning experiments. Our disruption experiments with varying surface functionality show that positively charged particles (poly amine) are most disruptive, consistent with in in vitro toxicity panels using cell cultures. Overall, this project has resulted in 8 published or submitted archival papers and has been presented 12 times. We have trained five students and provided growth opportunities for a postdoc.« less

High-Performance Parallel Analysis of Coupled Problems for Aircraft Propulsion

NASA Technical Reports Server (NTRS)

Felippa, C. A.; Farhat, C.; Park, K. C.; Gumaste, U.; Chen, P.-S.; Lesoinne, M.; Stern, P.

1997-01-01

Applications are described of high-performance computing methods to the numerical simulation of complete jet engines. The methodology focuses on the partitioned analysis of the interaction of the gas flow with a flexible structure and with the fluid mesh motion driven by structural displacements. The latter is treated by a ALE technique that models the fluid mesh motion as that of a fictitious mechanical network laid along the edges of near-field elements. New partitioned analysis procedures to treat this coupled three-component problem were developed. These procedures involved delayed corrections and subcycling, and have been successfully tested on several massively parallel computers, including the iPSC-860, Paragon XP/S and the IBM SP2. The NASA-sponsored ENG10 program was used for the global steady state analysis of the whole engine. This program uses a regular FV-multiblock-grid discretization in conjunction with circumferential averaging to include effects of blade forces, loss, combustor heat addition, blockage, bleeds and convective mixing. A load-balancing preprocessor for parallel versions of ENG10 was developed as well as the capability for the first full 3D aeroelastic simulation of a multirow engine stage. This capability was tested on the IBM SP2 parallel supercomputer at NASA Ames.

Controller partitioning for integrated flight/propulsion control implementation

NASA Technical Reports Server (NTRS)

Garg, Sanjay

1993-01-01

The notion of partitioning a centralized controller into a decentralized, hierarchical structure suitable for integrated flight/propulsion control (IFPC) implementation is discussed. A systematic procedure is developed for determining partitioned airframe and engine subsystem controllers (subcontrollers), with the desired interconnection structure, that approximate the closed-loop performance and robustness characteristics of a given centralized controller. The procedure is demonstrated by application to IFPC design for a Short Take-Off and Vertical Landing (STOVL) aircraft in the landing approach to hover transition flight phase.

Partitioning of centralized integrated flight/propulsion control design for decentralized implementation

NASA Technical Reports Server (NTRS)

Garg, Sanjay

1993-01-01

The notion of partitioning a centralized controller into a decentralized, hierarchical structure suitable for integrated flight/propulsion control (IFPC) implementation is discussed. A systematic procedure is developed for determining partitioned airframe and engine subsystem controllers (subcontrollers), with the desired interconnection structure, that approximate the closed-loop performance and robustness characteristics of a given centralized controller. The procedure is demonstrated by application to IFPC design for a short take-off and vertical landing (STOVL) aircraft in the landing-approach-to-hover-transition flight phase.

Modeling of crude oil biodegradation using two phase partitioning bioreactor.

PubMed

Fakhru'l-Razi, A; Peyda, Mazyar; Ab Karim Ghani, Wan Azlina Wan; Abidin, Zurina Zainal; Zakaria, Mohamad Pauzi; Moeini, Hassan

2014-01-01

In this work, crude oil biodegradation has been optimized in a solid-liquid two phase partitioning bioreactor (TPPB) by applying a response surface methodology based d-optimal design. Three key factors including phase ratio, substrate concentration in solid organic phase, and sodium chloride concentration in aqueous phase were taken as independent variables, while the efficiency of the biodegradation of absorbed crude oil on polymer beads was considered to be the dependent variable. Commercial thermoplastic polyurethane (Desmopan®) was used as the solid phase in the TPPB. The designed experiments were carried out batch wise using a mixed acclimatized bacterial consortium. Optimum combinations of key factors with a statistically significant cubic model were used to maximize biodegradation in the TPPB. The validity of the model was successfully verified by the good agreement between the model-predicted and experimental results. When applying the optimum parameters, gas chromatography-mass spectrometry showed a significant reduction in n-alkanes and low molecular weight polycyclic aromatic hydrocarbons. This consequently highlights the practical applicability of TPPB in crude oil biodegradation. © 2014 American Institute of Chemical Engineers.

High-performance parallel analysis of coupled problems for aircraft propulsion

NASA Technical Reports Server (NTRS)

Felippa, C. A.; Farhat, C.; Chen, P.-S.; Gumaste, U.; Leoinne, M.; Stern, P.

1995-01-01

This research program deals with the application of high-performance computing methods to the numerical simulation of complete jet engines. The program was initiated in 1993 by applying two-dimensional parallel aeroelastic codes to the interior gas flow problem of a by-pass jet engine. The fluid mesh generation, domain decomposition and solution capabilities were successfully tested. Attention was then focused on methodology for the partitioned analysis of the interaction of the gas flow with a flexible structure and with the fluid mesh motion driven by these structural displacements. The latter is treated by an ALE technique that models the fluid mesh motion as that of a fictitious mechanical network laid along the edges of near-field fluid elements. New partitioned analysis procedures to treat this coupled 3-component problem were developed in 1994. These procedures involved delayed corrections and subcycling, and have been successfully tested on several massively parallel computers. For the global steady-state axisymmetric analysis of a complete engine we have decided to use the NASA-sponsored ENG10 program, which uses a regular FV-multiblock-grid discretization in conjunction with circumferential averaging to include effects of blade forces, loss, combustor heat addition, blockage, bleeds and convective mixing. A load-balancing preprocessor for parallel versions of ENG10 has been developed. It is planned to use the steady-state global solution provided by ENG10 as input to a localized three-dimensional FSI analysis for engine regions where aeroelastic effects may be important.

An interdisciplinary swat ecohydrological model to define catchment-scale hydrologic partitioning

NASA Astrophysics Data System (ADS)

Shope, C. L.; Maharjan, G. R.; Tenhunen, J.; Seo, B.; Kim, K.; Riley, J.; Arnhold, S.; Koellner, T.; Ok, Y. S.; Peiffer, S.; Kim, B.; Park, J.-H.; Huwe, B.

2013-06-01

Land use and climate change have long been implicated in modifying ecosystem services, such as water quality and water yield, biodiversity, and agricultural production. To account for future effects on ecosystem services, the integration of physical, biological, economic, and social data over several scales must be implemented to assess the effects on natural resource availability and use. Our objective is to assess the capability of the SWAT model to capture short-duration monsoonal rainfall-runoff processes in complex mountainous terrain under rapid, event-driven processes in a monsoonal environment. To accomplish this, we developed a unique quality-control gap-filling algorithm for interpolation of high frequency meteorological data. We used a novel multi-location, multi-optimization calibration technique to improve estimations of catchment-wide hydrologic partitioning. We calibrated the interdisciplinary model to a combination of statistical, hydrologic, and plant growth metrics. In addition, we used multiple locations of different drainage area, aspect, elevation, and geologic substrata distributed throughout the catchment. Results indicate scale-dependent sensitivity of hydrologic partitioning and substantial influence of engineered features. While our model accurately reproduced observed discharge variability, the addition of hydrologic and plant growth objective functions identified the importance of culverts in catchment-wide flow distribution. The results of this study provide a valuable resource to describe landscape controls and their implication on discharge, sediment transport, and nutrient loading. This study also shows the challenges of applying the SWAT model to complex terrain and extreme environments. By incorporating anthropogenic features into modeling scenarios, we can greatly enhance our understanding of the hydroecological impacts on ecosystem services.

Applying graph partitioning methods in measurement-based dynamic load balancing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bhatele, Abhinav; Fourestier, Sebastien; Menon, Harshitha

Load imbalance leads to an increasing waste of resources as an application is scaled to more and more processors. Achieving the best parallel efficiency for a program requires optimal load balancing which is a NP-hard problem. However, finding near-optimal solutions to this problem for complex computational science and engineering applications is becoming increasingly important. Charm++, a migratable objects based programming model, provides a measurement-based dynamic load balancing framework. This framework instruments and then migrates over-decomposed objects to balance computational load and communication at runtime. This paper explores the use of graph partitioning algorithms, traditionally used for partitioning physical domains/meshes, formore » measurement-based dynamic load balancing of parallel applications. In particular, we present repartitioning methods developed in a graph partitioning toolbox called SCOTCH that consider the previous mapping to minimize migration costs. We also discuss a new imbalance reduction algorithm for graphs with irregular load distributions. We compare several load balancing algorithms using microbenchmarks on Intrepid and Ranger and evaluate the effect of communication, number of cores and number of objects on the benefit achieved from load balancing. New algorithms developed in SCOTCH lead to better performance compared to the METIS partitioners for several cases, both in terms of the application execution time and fewer number of objects migrated.« less

C-Depth Method to Determine Diffusion Coefficient and Partition Coefficient of PCB in Building Materials.

PubMed

Liu, Cong; Kolarik, Barbara; Gunnarsen, Lars; Zhang, Yinping

2015-10-20

Polychlorinated biphenyls (PCBs) have been found to be persistent in the environment and possibly harmful. Many buildings are characterized with high PCB concentrations. Knowledge about partitioning between primary sources and building materials is critical for exposure assessment and practical remediation of PCB contamination. This study develops a C-depth method to determine diffusion coefficient (D) and partition coefficient (K), two key parameters governing the partitioning process. For concrete, a primary material studied here, relative standard deviations of results among five data sets are 5%-22% for K and 42-66% for D. Compared with existing methods, C-depth method overcomes the inability to obtain unique estimation for nonlinear regression and does not require assumed correlations for D and K among congeners. Comparison with a more sophisticated two-term approach implies significant uncertainty for D, and smaller uncertainty for K. However, considering uncertainties associated with sampling and chemical analysis, and impact of environmental factors, the results are acceptable for engineering applications. This was supported by good agreement between model prediction and measurement. Sensitivity analysis indicated that effective diffusion distance, contacting time of materials with primary sources, and depth of measured concentrations are critical for determining D, and PCB concentration in primary sources is critical for K.

Integrated flight/propulsion control system design based on a decentralized, hierarchical approach

NASA Technical Reports Server (NTRS)

Mattern, Duane; Garg, Sanjay; Bullard, Randy

1989-01-01

A sample integrated flight/propulsion control system design is presented for the piloted longitudinal landing task with a modern, statistically unstable fighter aircraft. The design procedure is summarized. The vehicle model used in the sample study is described, and the procedure for partitioning the integrated system is presented along with a description of the subsystems. The high-level airframe performance specifications and control design are presented and the control performance is evaluated. The generation of the low-level (engine) subsystem specifications from the airframe requirements are discussed, and the engine performance specifications are presented along with the subsystem control design. A compensator to accommodate the influence of airframe outputs on the engine subsystem is also considered. Finally, the entire closed loop system performance and stability characteristics are examined.

Integrated flight/propulsion control system design based on a decentralized, hierarchical approach

NASA Technical Reports Server (NTRS)

Mattern, Duane; Garg, Sanjay; Bullard, Randy

1989-01-01

A sample integrated flight/propulsion control system design is presented for the piloted longitiudinal landing task with a modern, statistically unstable fighter aircraft. The design procedure is summarized, the vehicle model used in the sample study is described, and the procedure for partitioning the integrated system is presented along with a description of the subsystems. The high-level airframe performance specifications and control design are presented and the control performance is evaluated. The generation of the low-level (engine) subsystem specifications from the airframe requirements are discussed, and the engine performance specifications are presented along with the subsystem control design. A compensator to accommodate the influence of airframe outputs on the engine subsystem is also considered. Finally, the entire closed loop system performance and stability characteristics are examined.

Hacking an Algal Transcription Factor for Lipid Biosynthesis.

PubMed

Chen, Xiulai; Hu, Guipeng; Liu, Liming

2018-03-01

Transcriptional engineering is a viable means for engineering microalgae to produce lipid, but it often results in a trade-off between production and growth. A recent study shows that engineering a single transcriptional regulator enables efficient carbon partitioning to lipid biosynthesis with high biomass productivity. Copyright © 2017 Elsevier Ltd. All rights reserved.

PiTS-1: Carbon Partitioning in Loblolly Pine after 13C Labeling and Shade Treatments

DOE Data Explorer

Warren, J. M.; Iversen, C. M.; Garten, Jr., C. T.; Norby, R. J.; Childs, J.; Brice, D.; Evans, R. M.; Gu, L.; Thornton, P.; Weston, D. J.

2013-01-01

The PiTS task was established with the objective of improving the C partitioning routines in existing ecosystem models by exploring mechanistic model representations of partitioning tested against field observations. We used short-term field manipulations of C flow, through 13CO2 labeling, canopy shading and stem girdling, to dramatically alter C partitioning, and resultant data are being used to test model representation of C partitioning processes in the Community Land Model (CLM4 or CLM4.5).

DOE Office of Scientific and Technical Information (OSTI.GOV)

Salama, A.; Mikhail, M.

Comprehensive software packages have been developed at the Western Research Centre as tools to help coal preparation engineers analyze, evaluate, and control coal cleaning processes. The COal Preparation Software package (COPS) performs three functions: (1) data handling and manipulation, (2) data analysis, including the generation of washability data, performance evaluation and prediction, density and size modeling, evaluation of density and size partition characteristics and attrition curves, and (3) generation of graphics output. The Separation ChARacteristics Estimation software packages (SCARE) are developed to balance raw density or size separation data. The cases of density and size separation data are considered. Themore » generated balanced data can take the balanced or normalized forms. The scaled form is desirable for direct determination of the partition functions (curves). The raw and generated separation data are displayed in tabular and/or graphical forms. The computer softwares described in this paper are valuable tools for coal preparation plant engineers and operators for evaluating process performance, adjusting plant parameters, and balancing raw density or size separation data. These packages have been applied very successfully in many projects carried out by WRC for the Canadian coal preparation industry. The software packages are designed to run on a personal computer (PC).« less

Bayesian Treed Calibration: An Application to Carbon Capture With AX Sorbent

DOE Office of Scientific and Technical Information (OSTI.GOV)

Konomi, Bledar A.; Karagiannis, Georgios; Lai, Kevin

2017-01-02

In cases where field or experimental measurements are not available, computer models can model real physical or engineering systems to reproduce their outcomes. They are usually calibrated in light of experimental data to create a better representation of the real system. Statistical methods, based on Gaussian processes, for calibration and prediction have been especially important when the computer models are expensive and experimental data limited. In this paper, we develop the Bayesian treed calibration (BTC) as an extension of standard Gaussian process calibration methods to deal with non-stationarity computer models and/or their discrepancy from the field (or experimental) data. Ourmore » proposed method partitions both the calibration and observable input space, based on a binary tree partitioning, into sub-regions where existing model calibration methods can be applied to connect a computer model with the real system. The estimation of the parameters in the proposed model is carried out using Markov chain Monte Carlo (MCMC) computational techniques. Different strategies have been applied to improve mixing. We illustrate our method in two artificial examples and a real application that concerns the capture of carbon dioxide with AX amine based sorbents. The source code and the examples analyzed in this paper are available as part of the supplementary materials.« less

Trace element partitioning between plagioclase and melt: An investigation of the impact of experimental and analytical procedures

NASA Astrophysics Data System (ADS)

Nielsen, Roger L.; Ustunisik, Gokce; Weinsteiger, Allison B.; Tepley, Frank J.; Johnston, A. Dana; Kent, Adam J. R.

2017-09-01

Quantitative models of petrologic processes require accurate partition coefficients. Our ability to obtain accurate partition coefficients is constrained by their dependence on pressure temperature and composition, and on the experimental and analytical techniques we apply. The source and magnitude of error in experimental studies of trace element partitioning may go unrecognized if one examines only the processed published data. The most important sources of error are relict crystals, and analyses of more than one phase in the analytical volume. Because we have typically published averaged data, identification of compromised data is difficult if not impossible. We addressed this problem by examining unprocessed data from plagioclase/melt partitioning experiments, by comparing models based on that data with existing partitioning models, and evaluated the degree to which the partitioning models are dependent on the calibration data. We found that partitioning models are dependent on the calibration data in ways that result in erroneous model values, and that the error will be systematic and dependent on the value of the partition coefficient. In effect, use of different calibration datasets will result in partitioning models whose results are systematically biased, and that one can arrive at different and conflicting conclusions depending on how a model is calibrated, defeating the purpose of applying the models. Ultimately this is an experimental data problem, which can be solved if we publish individual analyses (not averages) or use a projection method wherein we use an independent compositional constraint to identify and estimate the uncontaminated composition of each phase.

A batch adsorption study on bentonite clay Pertinence to transport modeling?

NASA Astrophysics Data System (ADS)

BOURG, I.; BOURG, A. C.; SPOSITO, G.

2001-12-01

Bentonite clay is often used as a component of engineered barriers for the isolation of high-level toxic wastes. This swelling clay is used for its physical (impermeability, self-healing) but also for its chemical properties, mostly a high cation exchange capacity (CEC). The adsorbed cations being temporarily immobilized, this should slow down the release of cations from the waste to the surrounding environment. In order to assess the performance of the engineered barrier, the partitioning of solutes between the liquid and solid phases needs to be quantified for use in transport models. The usual method for characterizing the adsorption is through batch adsorption experiments on dispersed suspensions of the solid, yielding an adsorption isotherm (adsorbed concentration vs. dissolved concentration). This isotherm however should be a function of various environmental variables (e.g., pH, ionic strength, concentrations of various ligands and competing adsorbents), so that extrapolation of lab data to performance assessment in the field is problematic. We present results from a study of the adsorption of cesium, strontium, cadmium and lead on dispersed suspensions of the standard BX-80 bentonite. Through a wide range of experimental parameters (pH, ionic strength, reaction time, reactor open or closed to the atmosphere, study of a range of cations of differing properties), we seek a mechanistic interpretation of the results instead of an empirical determination of adsorption parameters. Depending on the mechanisms that control the adsorption in different experimental ranges, we discuss the degree to which the partitioning coefficient (Kd) obtained in the lab can be extrapolated to a transport model through compacted bentonite in a natural environment.

Determination of octanol-air partition coefficients and supercooled liquid vapor pressures of PAHs as a function of temperature: Application to gas-particle partitioning in an urban atmosphere

NASA Astrophysics Data System (ADS)

Odabasi, Mustafa; Cetin, Eylem; Sofuoglu, Aysun

Octanol-air partition coefficients ( KOA) for 14 polycyclic aromatic hydrocarbons (PAHs) were determined as a function of temperature using the gas chromatographic retention time method. log KOA values at 25° ranged over six orders of magnitude, between 6.34 (acenaphthylene) and 12.59 (dibenz[ a,h]anthracene). The determined KOA values were within factor of 0.7 (dibenz[ a,h]anthracene) to 15.1 (benz[ a]anthracene) of values calculated as the ratio of octanol-water partition coefficient to dimensionless Henry's law constant. Supercooled liquid vapor pressures ( PL) of 13 PAHs were also determined using the gas chromatographic retention time technique. Activity coefficients in octanol calculated using KOA and PL ranged between 3.2 and 6.2 indicating near-ideal solution behavior. Atmospheric concentrations measured in this study in Izmir, Turkey were used to investigate the partitioning of PAHs between particle and gas-phases. Experimental gas-particle partition coefficients ( Kp) were compared to the predictions of KOA absorption and KSA (soot-air partition coefficient) models. Octanol-based absorptive partitioning model predicted lower partition coefficients especially for relatively volatile PAHs. Ratios of measured/modeled partition coefficients ranged between 1.1 and 15.5 (4.5±6.0, average±SD) for KOA model. KSA model predictions were relatively better and measured to modeled ratios ranged between 0.6 and 5.6 (2.3±2.7, average±SD).

Achieving AFRL Universal FADEC Vision With Open Architecture Addressing Capability and Obsolescence for Military and Commercial Applications (Preprint)

DTIC Science & Technology

2006-11-01

engines will involve a family of common components. It will consist of a real - time operating system and partitioned application software (AS...system will employ a standard hardware and software architecture. It will consist of a real time operating system and partitioned application...Inputs - Enables Large Cost Reduction 3. Software - FAA Certified Auto Code - Real Time Operating System - Commercial

Nonequilibrium partitioning during rapid solidification of SiAs alloys

NASA Astrophysics Data System (ADS)

Kittl, J. A.; Aziz, M. J.; Brunco, D. P.; Thompson, M. O.

1995-02-01

The velocity dependence of the partition coefficient was measured for rapid solidification of polycrystalline Si-4.5 at% As and Si-9 at% As alloys induced by pulsed laser melting. The results constitute the first test of partitioning models both for the high velocity regime and for non-dilute alloys. The continuous growth model (CGM) of Aziz and Kaplan fits the data well, but with an unusually low diffusive speed of 0.46 m/s. The data show negligible dependence of partitioning on concentration, also consistent with the CGM. The predictions of the Hillert-Sundman model are inconsistent with partitioning results. Using the aperiodic stepwise growth model (ASGM) of Goldman and Aziz, an average over crystallographic orientations with parameters from independent single-crystal experiments is shown to be reasonably consistent with these polycrystalline partitioning results. The results, combined with others, indicate that the CGM without solute drag and its extension to lateral ledge motion, the ASGM, are the only models that fit the data for both solute partioning and kinetic undercooling interface response functions. No current solute drag models can match both partitioning and undercooling measurements.

A physics-motivated Centroidal Voronoi Particle domain decomposition method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fu, Lin, E-mail: lin.fu@tum.de; Hu, Xiangyu Y., E-mail: xiangyu.hu@tum.de; Adams, Nikolaus A., E-mail: nikolaus.adams@tum.de

2017-04-15

In this paper, we propose a novel domain decomposition method for large-scale simulations in continuum mechanics by merging the concepts of Centroidal Voronoi Tessellation (CVT) and Voronoi Particle dynamics (VP). The CVT is introduced to achieve a high-level compactness of the partitioning subdomains by the Lloyd algorithm which monotonically decreases the CVT energy. The number of computational elements between neighboring partitioning subdomains, which scales the communication effort for parallel simulations, is optimized implicitly as the generated partitioning subdomains are convex and simply connected with small aspect-ratios. Moreover, Voronoi Particle dynamics employing physical analogy with a tailored equation of state ismore » developed, which relaxes the particle system towards the target partition with good load balance. Since the equilibrium is computed by an iterative approach, the partitioning subdomains exhibit locality and the incremental property. Numerical experiments reveal that the proposed Centroidal Voronoi Particle (CVP) based algorithm produces high-quality partitioning with high efficiency, independently of computational-element types. Thus it can be used for a wide range of applications in computational science and engineering.« less

A physics-motivated Centroidal Voronoi Particle domain decomposition method

NASA Astrophysics Data System (ADS)

Fu, Lin; Hu, Xiangyu Y.; Adams, Nikolaus A.

2017-04-01

In this paper, we propose a novel domain decomposition method for large-scale simulations in continuum mechanics by merging the concepts of Centroidal Voronoi Tessellation (CVT) and Voronoi Particle dynamics (VP). The CVT is introduced to achieve a high-level compactness of the partitioning subdomains by the Lloyd algorithm which monotonically decreases the CVT energy. The number of computational elements between neighboring partitioning subdomains, which scales the communication effort for parallel simulations, is optimized implicitly as the generated partitioning subdomains are convex and simply connected with small aspect-ratios. Moreover, Voronoi Particle dynamics employing physical analogy with a tailored equation of state is developed, which relaxes the particle system towards the target partition with good load balance. Since the equilibrium is computed by an iterative approach, the partitioning subdomains exhibit locality and the incremental property. Numerical experiments reveal that the proposed Centroidal Voronoi Particle (CVP) based algorithm produces high-quality partitioning with high efficiency, independently of computational-element types. Thus it can be used for a wide range of applications in computational science and engineering.

Zoning method for environmental engineering geological patterns in underground coal mining areas.

PubMed

Liu, Shiliang; Li, Wenping; Wang, Qiqing

2018-09-01

Environmental engineering geological patterns (EEGPs) are used to express the trend and intensity of eco-geological environment caused by mining in underground coal mining areas, a complex process controlled by multiple factors. A new zoning method for EEGPs was developed based on the variable-weight theory (VWT), where the weights of factors vary with their value. The method was applied to the Yushenfu mining area, Shaanxi, China. First, the mechanism of the EEGPs caused by mining was elucidated, and four types of EEGPs were proposed. Subsequently, 13 key control factors were selected from mining conditions, lithosphere, hydrosphere, ecosphere, and climatic conditions; their thematic maps were constructed using ArcGIS software and remote-sensing technologies. Then, a stimulation-punishment variable-weight model derived from the partition of basic evaluation unit of study area, construction of partition state-variable-weight vector, and determination of variable-weight interval was built to calculate the variable weights of each factor. On this basis, a zoning mathematical model of EEGPs was established, and the zoning results were analyzed. For comparison, the traditional constant-weight theory (CWT) was also applied to divide the EEGPs. Finally, the zoning results obtained using VWT and CWT were compared. The verification of field investigation indicates that VWT is more accurate and reliable than CWT. The zoning results are consistent with the actual situations and the key of planning design for the rational development of coal resources and protection of eco-geological environment. Copyright © 2018 Elsevier B.V. All rights reserved.

High-Performance Parallel Analysis of Coupled Problems for Aircraft Propulsion

NASA Technical Reports Server (NTRS)

Felippa, C. A.; Farhat, C.; Park, K. C.; Gumaste, U.; Chen, P.-S.; Lesoinne, M.; Stern, P.

1996-01-01

This research program dealt with the application of high-performance computing methods to the numerical simulation of complete jet engines. The program was initiated in January 1993 by applying two-dimensional parallel aeroelastic codes to the interior gas flow problem of a bypass jet engine. The fluid mesh generation, domain decomposition and solution capabilities were successfully tested. Attention was then focused on methodology for the partitioned analysis of the interaction of the gas flow with a flexible structure and with the fluid mesh motion driven by these structural displacements. The latter is treated by a ALE technique that models the fluid mesh motion as that of a fictitious mechanical network laid along the edges of near-field fluid elements. New partitioned analysis procedures to treat this coupled three-component problem were developed during 1994 and 1995. These procedures involved delayed corrections and subcycling, and have been successfully tested on several massively parallel computers, including the iPSC-860, Paragon XP/S and the IBM SP2. For the global steady-state axisymmetric analysis of a complete engine we have decided to use the NASA-sponsored ENG10 program, which uses a regular FV-multiblock-grid discretization in conjunction with circumferential averaging to include effects of blade forces, loss, combustor heat addition, blockage, bleeds and convective mixing. A load-balancing preprocessor tor parallel versions of ENG10 was developed. During 1995 and 1996 we developed the capability tor the first full 3D aeroelastic simulation of a multirow engine stage. This capability was tested on the IBM SP2 parallel supercomputer at NASA Ames. Benchmark results were presented at the 1196 Computational Aeroscience meeting.

New Linear Partitioning Models Based on Experimental Water: Supercritical CO2 Partitioning Data of Selected Organic Compounds.

PubMed

Burant, Aniela; Thompson, Christopher; Lowry, Gregory V; Karamalidis, Athanasios K

2016-05-17

Partitioning coefficients of organic compounds between water and supercritical CO2 (sc-CO2) are necessary to assess the risk of migration of these chemicals from subsurface CO2 storage sites. Despite the large number of potential organic contaminants, the current data set of published water-sc-CO2 partitioning coefficients is very limited. Here, the partitioning coefficients of thiophene, pyrrole, and anisole were measured in situ over a range of temperatures and pressures using a novel pressurized batch-reactor system with dual spectroscopic detectors: a near-infrared spectrometer for measuring the organic analyte in the CO2 phase and a UV detector for quantifying the analyte in the aqueous phase. Our measured partitioning coefficients followed expected trends based on volatility and aqueous solubility. The partitioning coefficients and literature data were then used to update a published poly parameter linear free-energy relationship and to develop five new linear free-energy relationships for predicting water-sc-CO2 partitioning coefficients. A total of four of the models targeted a single class of organic compounds. Unlike models that utilize Abraham solvation parameters, the new relationships use vapor pressure and aqueous solubility of the organic compound at 25 °C and CO2 density to predict partitioning coefficients over a range of temperature and pressure conditions. The compound class models provide better estimates of partitioning behavior for compounds in that class than does the model built for the entire data set.

New Linear Partitioning Models Based on Experimental Water: Supercritical CO 2 Partitioning Data of Selected Organic Compounds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Burant, Aniela; Thompson, Christopher; Lowry, Gregory V.

2016-05-17

Partitioning coefficients of organic compounds between water and supercritical CO2 (sc-CO2) are necessary to assess the risk of migration of these chemicals from subsurface CO2 storage sites. Despite the large number of potential organic contaminants, the current data set of published water-sc-CO2 partitioning coefficients is very limited. Here, the partitioning coefficients of thiophene, pyrrole, and anisole were measured in situ over a range of temperatures and pressures using a novel pressurized batch reactor system with dual spectroscopic detectors: a near infrared spectrometer for measuring the organic analyte in the CO2 phase, and a UV detector for quantifying the analyte inmore » the aqueous phase. Our measured partitioning coefficients followed expected trends based on volatility and aqueous solubility. The partitioning coefficients and literature data were then used to update a published poly-parameter linear free energy relationship and to develop five new linear free energy relationships for predicting water-sc-CO2 partitioning coefficients. Four of the models targeted a single class of organic compounds. Unlike models that utilize Abraham solvation parameters, the new relationships use vapor pressure and aqueous solubility of the organic compound at 25 °C and CO2 density to predict partitioning coefficients over a range of temperature and pressure conditions. The compound class models provide better estimates of partitioning behavior for compounds in that class than the model built for the entire dataset.« less

Optimum and Heuristic Algorithms for Finite State Machine Decomposition and Partitioning

DTIC Science & Technology

1989-09-01

Heuristic Algorithms for Finite State Machine Decomposition and Partitioning Pravnav Ashar, Srinivas Devadas , and A. Richard Newton , T E’,’ .,jpf~s’!i3...94720. Devadas : Department of Electrical Engineering and Computer Science, Room 36-848, MIT, Cambridge, MA 02139. (617) 253-0454. Copyright* 1989 MIT...and reduction, A finite state miachinie is represenutedl by its State Transition Graphi itodlitied froini two-level B ~oolean imiinimizers. Ilist

Interaction of engineered nanomaterials with hydrophobic organic pollutants

NASA Astrophysics Data System (ADS)

Sahle-Demessie, E.; Han, Changseok; Zhao, Amy; Hahn, Bill; Grecsek, Heidi

2016-07-01

As nanomaterials become an increasing part of everyday consumer products, it is imperative to monitor their potential release during production, use and disposal, and to assess their impact on the health of humans and the ecosystem. This necessitates research to better understand how the properties of engineered nanomaterials (ENMs) lead to their accumulation and redistribution in the environment, and to assess whether they could become novel pollutants or if they can affect the mobility and bioavailability of other toxins. This study focuses on understanding the influence of nanostructured-TiO2 and the interaction of multi-walled carbon nanotubes with organic pollutants in water. We studied the adsorption and water phase dispersion of model pollutants with relatively small water solubility (i.e., two- and three-ring polyaromatic hydrocarbons and insecticides) with respect to ENMs. The sorption of pollutants was measured based on water phase analysis, and by separating suspended particles from the water phase and analyzing dried samples using integrated thermal-chromatographic-mass spectroscopic (TGA/GC/MS) techniques. Solid phase analysis using a combination of TGA/GC/MS is a novel technique that can provide real-time quantitative analysis and which helps to understand the interaction of hydrophobic organic pollutants and ENMs. The adsorption of these contaminants to nanomaterials increased the concentration of the contaminants in the aqueous phase as compared to the ‘real’ partitioning due to the octanol-water partitioning. The study showed that ENMs can significantly influence the adsorption and dispersion of hydrophobic/low water soluble contaminants. The type of ENM, the exposure to light, and the water pH have a significant influence on the partitioning of pollutants.

The photochemical formation and gas-particle partitioning of oxidation products of decamethyl cyclopentasiloxane and decamethyl tetrasiloxane in the atmosphere

NASA Astrophysics Data System (ADS)

Chandramouli, Bharadwaj; Kamens, Richard M.

Decamethyl cyclopentasiloxane (D 5) and decamethyl tetrasiloxane (MD 2M) were injected into a smog chamber containing fine Arizona road dust particles (95% surface area <2.6 μM) and an urban smog atmosphere in the daytime. A photochemical reaction - gas-particle partitioning reaction scheme, was implemented to simulate the formation and gas-particle partitioning of hydroxyl oxidation products of D 5 and MD 2M. This scheme incorporated the reactions of D 5 and MD 2M into an existing urban smog chemical mechanism carbon bond IV and partitioned the products between gas and particle phase by treating gas-particle partitioning as a kinetic process and specifying an uptake and off-gassing rate. A photochemical model PKSS was used to simulate this set of reactions. A Langmuirian partitioning model was used to convert the measured and estimated mass-based partitioning coefficients ( KP) to a molar or volume-based form. The model simulations indicated that >99% of all product silanol formed in the gas-phase partition immediately to particle phase and the experimental data agreed with model predictions. One product, D 4TOH was observed and confirmed for the D 5 reaction and this system was modeled successfully. Experimental data was inadequate for MD 2M reaction products and it is likely that more than one product formed. The model set up a framework into which more reaction and partitioning steps can be easily added.

Partition of nonionic organic compounds in aquatic systems

USGS Publications Warehouse

Smith, James A.; Witkowski, Patrick J.; Chiou, Cary T.

1988-01-01

In aqueous systems, the distribution of many nonionic organic solutes in soil-sediment, aquatic organisms, and dissolved organic matter can be explained in terms of a partition model. The nonionic organic solute is distributed between water and different organic phases that behave as bulk solvents. Factors such as polarity, composition, and molecular size of the solute and organic phase determine the relative importance of partition to the environmental distribution of the solute. This chapter reviews these factors in the context of a partition model and also examines several environmental applications of the partition model for surface- and ground-water systems.

119. ARAI Shop and maintenance (ARA627) building sections and details ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

119. ARA-I Shop and maintenance (ARA-627) building sections and details of interior mesh partitions. Norman Engineering Company 961-area/SF-627-A-3. Date: January 1959. Ineel index code no. 068-0627-00-613-102761. - Idaho National Engineering Laboratory, Army Reactors Experimental Area, Scoville, Butte County, ID

Enhanced Trajectory Based Similarity Prediction with Uncertainty Quantification

DTIC Science & Technology

2014-10-02

challenge by obtaining the highest score by using a data-driven prognostics method to predict the RUL of a turbofan engine (Saxena & Goebel, PHM08...process for multi-regime health assessment. To illustrate multi-regime partitioning, the “ Turbofan Engine Degradation simulation” data set from...hence the name k- means. Figure 3 shows the results of the k-means clustering algorithm on the “ Turbofan Engine Degradation simulation” data set. As

Rotary vane type IC engine with built-in scavenging air blower

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chang, V.

This patent describes a rotary internal combustion engine. This engine consists of: a housing assembly including three sections and having a single common power shaft, the three sections being integrally connected together and operatively connected together into a unitary self-contained engine, air and fuel mixture intake conduit means communicatively connected to a first of the three sections, means in the first section to perform admission and compression of the air and fuel mixture admitted from the conduit means, means to convey the compressed air and fuel mixture to a second of the three sections. A single internal partition wall meansmore » between the first and second sections, and the air and fuel mixture conveys means consisting of a port formed in the partition wall means. In the second section the compressed air is ignited with a fuel mixture and to permit expansion of the ignited air and fuel mixture to thereby furnish power strokes to the power shaft. In the second section for exhausting the gaseous products of combustion, air blower in the third of the three sections driven by the power shaft.« less

Determining the Effect of pH on the Partitioning of Neutral, Cationic and Anionic Chemicals to Artificial Sebum: New Physicochemical Insight and QSPR Model.

PubMed

Yang, Senpei; Li, Lingyi; Chen, Tao; Han, Lujia; Lian, Guoping

2018-05-14

Sebum is an important shunt pathway for transdermal permeation and targeted delivery, but there have been limited studies on its permeation properties. Here we report a measurement and modelling study of solute partition to artificial sebum. Equilibrium experiments were carried out for the sebum-water partition coefficients of 23 neutral, cationic and anionic compounds at different pH. Sebum-water partition coefficients not only depend on the hydrophobicity of the chemical but also on pH. As pH increases from 4.2 to 7.4, the partition of cationic chemicals to sebum increased rapidly. This appears to be due to increased electrostatic attraction between the cationic chemical and the fatty acids in sebum. Whereas for anionic chemicals, their sebum partition coefficients are negligibly small, which might result from their electrostatic repulsion to fatty acids. Increase in pH also resulted in a slight decrease of sebum partition of neutral chemicals. Based on the observed pH impact on the sebum-water partition of neutral, cationic and anionic compounds, a new quantitative structure-property relationship (QSPR) model has been proposed. This mathematical model considers the hydrophobic interaction and electrostatic interaction as the main mechanisms for the partition of neutral, cationic and anionic chemicals to sebum.

Scoring and staging systems using cox linear regression modeling and recursive partitioning.

PubMed

Lee, J W; Um, S H; Lee, J B; Mun, J; Cho, H

2006-01-01

Scoring and staging systems are used to determine the order and class of data according to predictors. Systems used for medical data, such as the Child-Turcotte-Pugh scoring and staging systems for ordering and classifying patients with liver disease, are often derived strictly from physicians' experience and intuition. We construct objective and data-based scoring/staging systems using statistical methods. We consider Cox linear regression modeling and recursive partitioning techniques for censored survival data. In particular, to obtain a target number of stages we propose cross-validation and amalgamation algorithms. We also propose an algorithm for constructing scoring and staging systems by integrating local Cox linear regression models into recursive partitioning, so that we can retain the merits of both methods such as superior predictive accuracy, ease of use, and detection of interactions between predictors. The staging system construction algorithms are compared by cross-validation evaluation of real data. The data-based cross-validation comparison shows that Cox linear regression modeling is somewhat better than recursive partitioning when there are only continuous predictors, while recursive partitioning is better when there are significant categorical predictors. The proposed local Cox linear recursive partitioning has better predictive accuracy than Cox linear modeling and simple recursive partitioning. This study indicates that integrating local linear modeling into recursive partitioning can significantly improve prediction accuracy in constructing scoring and staging systems.

COMPARISON OF THE OCTANOL-AIR PARTITION COEFFICIENT AND LIQUID-PHASE VAPOR PRESSURE AS DESCRIPTORS FOR PARTICLE/GAS PARTITIONING USING LABORATORY AND FIELD DATA FOR PCBS AND PCNS

EPA Science Inventory

The conventional Junge-Pankow adsorption model uses the sub-cooled liquid vapor pressure (pLo) as a correlation parameter for gas/particle interactions. An alternative is the octanol-air partition coefficient (Koa) absorption model. Log-log plots of the particle-gas partition c...

Activity-Centered Domain Characterization for Problem-Driven Scientific Visualization

PubMed Central

Marai, G. Elisabeta

2018-01-01

Although visualization design models exist in the literature in the form of higher-level methodological frameworks, these models do not present a clear methodological prescription for the domain characterization step. This work presents a framework and end-to-end model for requirements engineering in problem-driven visualization application design. The framework and model are based on the activity-centered design paradigm, which is an enhancement of human-centered design. The proposed activity-centered approach focuses on user tasks and activities, and allows an explicit link between the requirements engineering process with the abstraction stage—and its evaluation—of existing, higher-level visualization design models. In a departure from existing visualization design models, the resulting model: assigns value to a visualization based on user activities; ranks user tasks before the user data; partitions requirements in activity-related capabilities and nonfunctional characteristics and constraints; and explicitly incorporates the user workflows into the requirements process. A further merit of this model is its explicit integration of functional specifications, a concept this work adapts from the software engineering literature, into the visualization design nested model. A quantitative evaluation using two sets of interdisciplinary projects supports the merits of the activity-centered model. The result is a practical roadmap to the domain characterization step of visualization design for problem-driven data visualization. Following this domain characterization model can help remove a number of pitfalls that have been identified multiple times in the visualization design literature. PMID:28866550

CO2 enrichment and carbon partitioning to phenolics: do plant responses accord better with the protein competition or the growth-differentiation balance models?

Treesearch

W.J. Mattson; R. Julkunen-Tiitto; D.A. Herms

2005-01-01

Rising levels of atmospheric CO2 can alter plant growth and partitioning to secondary metabolites. The protein competition model (PCM) and the extended growth/differentiation balance model (GDBe) are similar but alternative models that address ontogenetic and environmental effects on whole-plant carbon partitioning to the...

Purity and the dangers of regenerative medicine: regulatory innovation of human tissue-engineered technology.

PubMed

Faulkner, Alex; Kent, Julie; Geesink, Ingrid; FitzPatrick, David

2006-11-01

This paper examines the development of innovation in human tissue technologies as a form of regenerative medicine, firstly by applying 'pollution ideas' to contemporary trends in its risk regulation and to the processes of regulatory policy formation, and secondly by analysing the classificatory processes deployed in regulatory policy. The analysis draws upon data from fieldwork and documentary materials with a focus on the UK and EU (2002-05) and explores four arenas: governance and regulatory policy; commercialisation and the market; 'evidentiality' manifest in evidence-based policy; and publics' and technology users' values and ethics. The analysis suggests that there is a trend toward 'purification' across these arenas, both material and socio-political. A common process of partitioning is found in stakeholders' attempts to define a clear terrain, which the field of tissue-engineered technology might occupy. We conclude that pollution ideas and partitioning processes are useful in understanding regulatory ordering and innovation in the emerging technological zone of human tissue engineering.

Software Partitioning Schemes for Advanced Simulation Computer Systems. Final Report.

ERIC Educational Resources Information Center

Clymer, S. J.

Conducted to design software partitioning techniques for use by the Air Force to partition a large flight simulator program for optimal execution on alternative configurations, this study resulted in a mathematical model which defines characteristics for an optimal partition, and a manually demonstrated partitioning algorithm design which…

Prediction of Partition Coefficients of Organic Compounds between SPME/PDMS and Aqueous Solution

PubMed Central

Chao, Keh-Ping; Lu, Yu-Ting; Yang, Hsiu-Wen

2014-01-01

Polydimethylsiloxane (PDMS) is commonly used as the coated polymer in the solid phase microextraction (SPME) technique. In this study, the partition coefficients of organic compounds between SPME/PDMS and the aqueous solution were compiled from the literature sources. The correlation analysis for partition coefficients was conducted to interpret the effect of their physicochemical properties and descriptors on the partitioning process. The PDMS-water partition coefficients were significantly correlated to the polarizability of organic compounds (r = 0.977, p < 0.05). An empirical model, consisting of the polarizability, the molecular connectivity index, and an indicator variable, was developed to appropriately predict the partition coefficients of 61 organic compounds for the training set. The predictive ability of the empirical model was demonstrated by using it on a test set of 26 chemicals not included in the training set. The empirical model, applying the straightforward calculated molecular descriptors, for estimating the PDMS-water partition coefficient will contribute to the practical applications of the SPME technique. PMID:24534804

Photosynthetic physiology and biomass partitioning in the model diatom Phaeodactylum tricornutum grown in a sinusoidal light regime

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jallet, Denis; Caballero, Michael A.; Gallina, Alessandra A.

Photosynthetic microbes respond to changing light environments to balance photosynthetic process with light induced damage and photoinhibition. There have been very few characterizations of photosynthetic physiology or biomass partitioning during the day in mass culture. Understanding the constraints on photosynthetic efficiency and biomass accumulation are necessary for engineering superior strains or cultivation methods. We observed the photosynthetic physiology of nutrient replete Phaeodactylum tricornutum growing in light environments that mimic those found in rapidly mixing, outdoor, low biomass photobioreactors. We found little evidence for photoinhibition or non-photochemical quenching in situ, suggesting photosynthesis remains highly efficient throughout the day. Cells doubled theirmore » organic carbon from dawn to dusk and a small percentage – around 20% – of this carbon was allocated to carbohydrates or triacylglycerol. We thus conclude that the self-shading provided by dense culturing of P. tricornutum inhibits the induction of photodamage, and energy dissipation processes that would otherwise lower productivity in an outdoor photobioreactor.« less

Photosynthetic physiology and biomass partitioning in the model diatom Phaeodactylum tricornutum grown in a sinusoidal light regime

DOE PAGES

Jallet, Denis; Caballero, Michael A.; Gallina, Alessandra A.; ...

2016-06-11

Photosynthetic microbes respond to changing light environments to balance photosynthetic process with light induced damage and photoinhibition. There have been very few characterizations of photosynthetic physiology or biomass partitioning during the day in mass culture. Understanding the constraints on photosynthetic efficiency and biomass accumulation are necessary for engineering superior strains or cultivation methods. We observed the photosynthetic physiology of nutrient replete Phaeodactylum tricornutum growing in light environments that mimic those found in rapidly mixing, outdoor, low biomass photobioreactors. We found little evidence for photoinhibition or non-photochemical quenching in situ, suggesting photosynthesis remains highly efficient throughout the day. Cells doubled theirmore » organic carbon from dawn to dusk and a small percentage – around 20% – of this carbon was allocated to carbohydrates or triacylglycerol. We thus conclude that the self-shading provided by dense culturing of P. tricornutum inhibits the induction of photodamage, and energy dissipation processes that would otherwise lower productivity in an outdoor photobioreactor.« less

Topological string, supersymmetric gauge theory and bps counting

NASA Astrophysics Data System (ADS)

Pan, Guang

In this thesis we study the Donaldson-Thomas theory on the local curve geometry, which arises in the context of geometric engineering of supersymmetric gauge theory from type IIA string compactification. The topological A-model amplitude gives the F-term interaction of the compactified theory. In particular, it is related to the instanton partition function via Nekrasov conjecture. We will introduce ADHM sheaves on curve, as an alternative description of local Donaldson-Thomas theory. We derive the wallcrossing of ADHM invariants and their refinements. We show that it is equivalent to the semi-primitive wallcrossing from supergravity, and the Kontsevich-Soibelman wallcrossing formula. As an application, we discuss the connection between ADHM moduli space with Hitchin system. In particular we give a recursive formula for the Poincare polynomial of Hitchin system in terms of instanton partition function, from refined wallcrossing. We also introduce higher rank generalization of Donaldson-Thomas invariant in the context of ADHM sheaves. We study their wallcrossing and discuss their physical interpretation via string duality.

Software forecasting as it is really done: A study of JPL software engineers

NASA Technical Reports Server (NTRS)

Griesel, Martha Ann; Hihn, Jairus M.; Bruno, Kristin J.; Fouser, Thomas J.; Tausworthe, Robert C.

1993-01-01

This paper presents a summary of the results to date of a Jet Propulsion Laboratory internally funded research task to study the costing process and parameters used by internally recognized software cost estimating experts. Protocol Analysis and Markov process modeling were used to capture software engineer's forecasting mental models. While there is significant variation between the mental models that were studied, it was nevertheless possible to identify a core set of cost forecasting activities, and it was also found that the mental models cluster around three forecasting techniques. Further partitioning of the mental models revealed clustering of activities, that is very suggestive of a forecasting lifecycle. The different forecasting methods identified were based on the use of multiple-decomposition steps or multiple forecasting steps. The multiple forecasting steps involved either forecasting software size or an additional effort forecast. Virtually no subject used risk reduction steps in combination. The results of the analysis include: the identification of a core set of well defined costing activities, a proposed software forecasting life cycle, and the identification of several basic software forecasting mental models. The paper concludes with a discussion of the implications of the results for current individual and institutional practices.

Comparison of modeling approaches for carbon partitioning: Impact on estimates of global net primary production and equilibrium biomass of woody vegetation from MODIS GPP

NASA Astrophysics Data System (ADS)

Ise, Takeshi; Litton, Creighton M.; Giardina, Christian P.; Ito, Akihiko

2010-12-01

Partitioning of gross primary production (GPP) to aboveground versus belowground, to growth versus respiration, and to short versus long-lived tissues exerts a strong influence on ecosystem structure and function, with potentially large implications for the global carbon budget. A recent meta-analysis of forest ecosystems suggests that carbon partitioning to leaves, stems, and roots varies consistently with GPP and that the ratio of net primary production (NPP) to GPP is conservative across environmental gradients. To examine influences of carbon partitioning schemes employed by global ecosystem models, we used this meta-analysis-based model and a satellite-based (MODIS) terrestrial GPP data set to estimate global woody NPP and equilibrium biomass, and then compared it to two process-based ecosystem models (Biome-BGC and VISIT) using the same GPP data set. We hypothesized that different carbon partitioning schemes would result in large differences in global estimates of woody NPP and equilibrium biomass. Woody NPP estimated by Biome-BGC and VISIT was 25% and 29% higher than the meta-analysis-based model for boreal forests, with smaller differences in temperate and tropics. Global equilibrium woody biomass, calculated from model-specific NPP estimates and a single set of tissue turnover rates, was 48 and 226 Pg C higher for Biome-BGC and VISIT compared to the meta-analysis-based model, reflecting differences in carbon partitioning to structural versus metabolically active tissues. In summary, we found that different carbon partitioning schemes resulted in large variations in estimates of global woody carbon flux and storage, indicating that stand-level controls on carbon partitioning are not yet accurately represented in ecosystem models.

Partition method and experimental validation for impact dynamics of flexible multibody system

NASA Astrophysics Data System (ADS)

Wang, J. Y.; Liu, Z. Y.; Hong, J. Z.

2018-06-01

The impact problem of a flexible multibody system is a non-smooth, high-transient, and strong-nonlinear dynamic process with variable boundary. How to model the contact/impact process accurately and efficiently is one of the main difficulties in many engineering applications. The numerical approaches being used widely in impact analysis are mainly from two fields: multibody system dynamics (MBS) and computational solid mechanics (CSM). Approaches based on MBS provide a more efficient yet less accurate analysis of the contact/impact problems, while approaches based on CSM are well suited for particularly high accuracy needs, yet require very high computational effort. To bridge the gap between accuracy and efficiency in the dynamic simulation of a flexible multibody system with contacts/impacts, a partition method is presented considering that the contact body is divided into two parts, an impact region and a non-impact region. The impact region is modeled using the finite element method to guarantee the local accuracy, while the non-impact region is modeled using the modal reduction approach to raise the global efficiency. A three-dimensional rod-plate impact experiment is designed and performed to validate the numerical results. The principle for how to partition the contact bodies is proposed: the maximum radius of the impact region can be estimated by an analytical method, and the modal truncation orders of the non-impact region can be estimated by the highest frequency of the signal measured. The simulation results using the presented method are in good agreement with the experimental results. It shows that this method is an effective formulation considering both accuracy and efficiency. Moreover, a more complicated multibody impact problem of a crank slider mechanism is investigated to strengthen this conclusion.

Dual little strings and their partition functions

NASA Astrophysics Data System (ADS)

Bastian, Brice; Hohenegger, Stefan; Iqbal, Amer; Rey, Soo-Jong

2018-05-01

We study the topological string partition function of a class of toric, double elliptically fibered Calabi-Yau threefolds XN ,M at a generic point in the Kähler moduli space. These manifolds engineer little string theories in five dimensions or lower and are dual to stacks of M5-branes probing a transverse orbifold singularity. Using the refined topological vertex formalism, we explicitly calculate a generic building block which allows us to compute the topological string partition function of XN ,M as a series expansion in different Kähler parameters. Using this result, we give further explicit proof for a duality found previously in the literature, which relates XN ,M˜XN',M' for N M =N'M' and gcd (N ,M )=gcd (N',M') .

DOE Office of Scientific and Technical Information (OSTI.GOV)

Savic, Vesna; Hector, Louis G.; Ezzat, Hesham

This paper presents an overview of a four-year project focused on development of an integrated computational materials engineering (ICME) toolset for third generation advanced high-strength steels (3GAHSS). Following a brief look at ICME as an emerging discipline within the Materials Genome Initiative, technical tasks in the ICME project will be discussed. Specific aims of the individual tasks are multi-scale, microstructure-based material model development using state-of-the-art computational and experimental techniques, forming, toolset assembly, design optimization, integration and technical cost modeling. The integrated approach is initially illustrated using a 980 grade transformation induced plasticity (TRIP) steel, subject to a two-step quenching andmore » partitioning (Q&P) heat treatment, as an example.« less

Development of TLSER model and QSAR model for predicting partition coefficients of hydrophobic organic chemicals between low density polyethylene film and water.

PubMed

Liu, Huihui; Wei, Mengbi; Yang, Xianhai; Yin, Cen; He, Xiao

2017-01-01

Partition coefficients are vital parameters for measuring accurately the chemicals concentrations by passive sampling devices. Given the wide use of low density polyethylene (LDPE) film in passive sampling, we developed a theoretical linear solvation energy relationship (TLSER) model and a quantitative structure-activity relationship (QSAR) model for the prediction of the partition coefficient of chemicals between LDPE and water (K pew ). For chemicals with the octanol-water partition coefficient (log K ow ) <8, a TLSER model with V x (McGowan volume) and qA - (the most negative charge on O, N, S, X atoms) as descriptors was developed, but the model had relatively low determination coefficient (R 2 ) and cross-validated coefficient (Q 2 ). In order to further explore the theoretical mechanisms involved in the partition process, a QSAR model with four descriptors (MLOGP (Moriguchi octanol-water partition coeff.), P_VSA_s_3 (P_VSA-like on I-state, bin 3), Hy (hydrophilic factor) and NssO (number of atoms of type ssO)) was established, and statistical analysis indicated that the model had satisfactory goodness-of-fit, robustness and predictive ability. For chemicals with log K OW >8, a TLSER model with V x and a QSAR model with MLOGP as descriptor were developed. This is the first paper to explore the models for highly hydrophobic chemicals. The applicability domain of the models, characterized by the Euclidean distance-based method and Williams plot, covered a large number of structurally diverse chemicals, which included nearly all the common hydrophobic organic compounds. Additionally, through mechanism interpretation, we explored the structural features those governing the partition behavior of chemicals between LDPE and water. Copyright © 2016 Elsevier B.V. All rights reserved.

Application of an integrated flight/propulsion control design methodology to a STOVL aircraft

NASA Technical Reports Server (NTRS)

Garg, Sanjay; Mattern, Duane L.

1991-01-01

Results are presented from the application of an emerging Integrated Flight/Propulsion Control (IFPC) design methodology to a Short Take Off and Vertical Landing (STOVL) aircraft in transition flight. The steps in the methodology consist of designing command shaping prefilters to provide the overall desired response to pilot command inputs. A previously designed centralized controller is first validated for the integrated airframe/engine plant used. This integrated plant is derived from a different model of the engine subsystem than the one used for the centralized controller design. The centralized controller is then partitioned in a decentralized, hierarchical structure comprising of airframe lateral and longitudinal subcontrollers and an engine subcontroller. Command shaping prefilters from the pilot control effector inputs are then designed and time histories of the closed loop IFPC system response to simulated pilot commands are compared to desired responses based on handling qualities requirements. Finally, the propulsion system safety and nonlinear limited protection logic is wrapped around the engine subcontroller and the response of the closed loop integrated system is evaluated for transients that encounter the propulsion surge margin limit.

Selecting polymers for two-phase partitioning bioreactors (TPPBs): Consideration of thermodynamic affinity, crystallinity, and glass transition temperature.

PubMed

Bacon, Stuart L; Peterson, Eric C; Daugulis, Andrew J; Parent, J Scott

2015-01-01

Two-phase partitioning bioreactor technology involves the use of a secondary immiscible phase to lower the concentration of cytotoxic solutes in the fermentation broth to subinhibitory levels. Although polymeric absorbents have attracted recent interest due to their low cost and biocompatibility, material selection requires the consideration of properties beyond those of small molecule absorbents (i.e., immiscible organic solvents). These include a polymer's (1) thermodynamic affinity for the target compound, (2) degree of crystallinity (wc ), and (3) glass transition temperature (Tg ). We have examined the capability of three thermodynamic models to predict the partition coefficient (PC) for n-butyric acid, a fermentation product, in 15 polymers. Whereas PC predictions for amorphous materials had an average absolute deviation (AAD) of ≥16%, predictions for semicrystalline polymers were less accurate (AAD ≥ 30%). Prediction errors were associated with uncertainties in determining the degree of crystallinity within a polymer and the effect of absorbed water on n-butyric acid partitioning. Further complications were found to arise for semicrystalline polymers, wherein strongly interacting solutes increased the polymer's absorptive capacity by actually dissolving the crystalline fraction. Finally, we determined that diffusion limitations may occur for polymers operating near their Tg , and that the Tg can be reduced by plasticization by water and/or solute. This study has demonstrated the impact of basic material properties that affects the performance of polymers as sequestering phases in TPPBs, and reflects the additional complexity of polymers that must be taken into account in material selection. © 2015 American Institute of Chemical Engineers.

Regression modeling of gas-particle partitioning of atmospheric oxidized mercury from temperature data

NASA Astrophysics Data System (ADS)

Cheng, Irene; Zhang, Leiming; Blanchard, Pierrette

2014-10-01

Models describing the partitioning of atmospheric oxidized mercury (Hg(II)) between the gas and fine particulate phases were developed as a function of temperature. The models were derived from regression analysis of the gas-particle partitioning parameters, defined by a partition coefficient (Kp) and Hg(II) fraction in fine particles (fPBM) and temperature data from 10 North American sites. The generalized model, log(1/Kp) = 12.69-3485.30(1/T) (R2 = 0.55; root-mean-square error (RMSE) of 1.06 m3/µg for Kp), predicted the observed average Kp at 7 of the 10 sites. Discrepancies between the predicted and observed average Kp were found at the sites impacted by large Hg sources because the model had not accounted for the different mercury speciation profile and aerosol compositions of different sources. Site-specific equations were also generated from average Kp and fPBM corresponding to temperature interval data. The site-specific models were more accurate than the generalized Kp model at predicting the observations at 9 of the 10 sites as indicated by RMSE of 0.22-0.5 m3/µg for Kp and 0.03-0.08 for fPBM. Both models reproduced the observed monthly average values, except for a peak in Hg(II) partitioning observed during summer at two locations. Weak correlations between the site-specific model Kp or fPBM and observations suggest the role of aerosol composition, aerosol water content, and relative humidity factors on Hg(II) partitioning. The use of local temperature data to parameterize Hg(II) partitioning in the proposed models potentially improves the estimation of mercury cycling in chemical transport models and elsewhere.

Methods for selecting fixed-effect models for heterogeneous codon evolution, with comments on their application to gene and genome data.

PubMed

Bao, Le; Gu, Hong; Dunn, Katherine A; Bielawski, Joseph P

2007-02-08

Models of codon evolution have proven useful for investigating the strength and direction of natural selection. In some cases, a priori biological knowledge has been used successfully to model heterogeneous evolutionary dynamics among codon sites. These are called fixed-effect models, and they require that all codon sites are assigned to one of several partitions which are permitted to have independent parameters for selection pressure, evolutionary rate, transition to transversion ratio or codon frequencies. For single gene analysis, partitions might be defined according to protein tertiary structure, and for multiple gene analysis partitions might be defined according to a gene's functional category. Given a set of related fixed-effect models, the task of selecting the model that best fits the data is not trivial. In this study, we implement a set of fixed-effect codon models which allow for different levels of heterogeneity among partitions in the substitution process. We describe strategies for selecting among these models by a backward elimination procedure, Akaike information criterion (AIC) or a corrected Akaike information criterion (AICc). We evaluate the performance of these model selection methods via a simulation study, and make several recommendations for real data analysis. Our simulation study indicates that the backward elimination procedure can provide a reliable method for model selection in this setting. We also demonstrate the utility of these models by application to a single-gene dataset partitioned according to tertiary structure (abalone sperm lysin), and a multi-gene dataset partitioned according to the functional category of the gene (flagellar-related proteins of Listeria). Fixed-effect models have advantages and disadvantages. Fixed-effect models are desirable when data partitions are known to exhibit significant heterogeneity or when a statistical test of such heterogeneity is desired. They have the disadvantage of requiring a priori knowledge for partitioning sites. We recommend: (i) selection of models by using backward elimination rather than AIC or AICc, (ii) use a stringent cut-off, e.g., p = 0.0001, and (iii) conduct sensitivity analysis of results. With thoughtful application, fixed-effect codon models should provide a useful tool for large scale multi-gene analyses.

Partitioning and lipophilicity in quantitative structure-activity relationships.

PubMed Central

Dearden, J C

1985-01-01

The history of the relationship of biological activity to partition coefficient and related properties is briefly reviewed. The dominance of partition coefficient in quantitation of structure-activity relationships is emphasized, although the importance of other factors is also demonstrated. Various mathematical models of in vivo transport and binding are discussed; most of these involve partitioning as the primary mechanism of transport. The models describe observed quantitative structure-activity relationships (QSARs) well on the whole, confirming that partitioning is of key importance in in vivo behavior of a xenobiotic. The partition coefficient is shown to correlate with numerous other parameters representing bulk, such as molecular weight, volume and surface area, parachor and calculated indices such as molecular connectivity; this is especially so for apolar molecules, because for polar molecules lipophilicity factors into both bulk and polar or hydrogen bonding components. The relationship of partition coefficient to chromatographic parameters is discussed, and it is shown that such parameters, which are often readily obtainable experimentally, can successfully supplant partition coefficient in QSARs. The relationship of aqueous solubility with partition coefficient is examined in detail. Correlations are observed, even with solid compounds, and these can be used to predict solubility. The additive/constitutive nature of partition coefficient is discussed extensively, as are the available schemes for the calculation of partition coefficient. Finally the use of partition coefficient to provide structural information is considered. It is shown that partition coefficient can be a valuable structural tool, especially if the enthalpy and entropy of partitioning are available. PMID:3905374

Searching for Global Descriptors of Engineered Nanomaterial Fate and Transport in the Environment

PubMed Central

Nowack, Bernd

2012-01-01

CONSPECTUS Engineered nanomaterials (ENMs) are a new class of environmental pollutants. Researchers are beginning to debate whether new modeling paradigms and experimental tests to obtain model parameters are required for ENMs or if approaches for existing pollutants are robust enough to predict ENM distribution between environmental compartments. This Account outlines how experimental research can yield quantitative data for use in ENM fate and exposure models. We first review experimental testing approaches that are employed with ENMs. Then we compare and contrast ENMs against other pollutants. Finally, we summarize the findings and identify research needs that may yield global descriptors for ENMs that are suitable for use in fate and transport modeling. Over the past decade, researchers have made significant progress in understanding factors that influence the fate and transport of ENMs. In some cases researchers have developed approaches toward global descriptor models (experimental, conceptual, and quantitative). We suggest the following global descriptors for ENMs: octanol-water partition coefficients, solid-water partition coefficients, attachment coefficients, and rate constants describing reactions such as dissolution, sedimentation, and degradation. ENMs appear to accumulate at the octanol-water interface and readily interact with other interfaces, such as lipid-water interfaces. Batch experiments to investigate factors that influence retention of ENMs on solid phases are very promising. However ENMs probably do not behave in the same way as dissolved chemicals, and therefore researchers need to use measurement techniques and concepts more commonly associated with colloids. Despite several years of research with ENMs in column studies, available summaries tend to discuss the effects of ionic strength, pH, organic matter, ENM type, packing media, or other parameters qualitatively rather than reporting quantitative values, such as attachment efficiencies, that would facilitate comparison across studies. Only a few structure-activity relationships have been developed for ENMs so far, but such evaluations will facilitate the understanding of the reactivities of different forms of a single ENM. The establishment of predictive capabilities for ENMs in the environment would enable accurate exposure assessments that would assist in ENM risk management. Such information is also critical for understanding the ultimate disposition of ENMs and may provide a framework for improved engineering of nanomaterials that are more environmentally benign. PMID:22950943

A novel partitioning method for block-structured adaptive meshes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fu, Lin, E-mail: lin.fu@tum.de; Litvinov, Sergej, E-mail: sergej.litvinov@aer.mw.tum.de; Hu, Xiangyu Y., E-mail: xiangyu.hu@tum.de

We propose a novel partitioning method for block-structured adaptive meshes utilizing the meshless Lagrangian particle concept. With the observation that an optimum partitioning has high analogy to the relaxation of a multi-phase fluid to steady state, physically motivated model equations are developed to characterize the background mesh topology and are solved by multi-phase smoothed-particle hydrodynamics. In contrast to well established partitioning approaches, all optimization objectives are implicitly incorporated and achieved during the particle relaxation to stationary state. Distinct partitioning sub-domains are represented by colored particles and separated by a sharp interface with a surface tension model. In order to obtainmore » the particle relaxation, special viscous and skin friction models, coupled with a tailored time integration algorithm are proposed. Numerical experiments show that the present method has several important properties: generation of approximately equal-sized partitions without dependence on the mesh-element type, optimized interface communication between distinct partitioning sub-domains, continuous domain decomposition which is physically localized and implicitly incremental. Therefore it is particularly suitable for load-balancing of high-performance CFD simulations.« less

A novel partitioning method for block-structured adaptive meshes

NASA Astrophysics Data System (ADS)

Fu, Lin; Litvinov, Sergej; Hu, Xiangyu Y.; Adams, Nikolaus A.

2017-07-01

We propose a novel partitioning method for block-structured adaptive meshes utilizing the meshless Lagrangian particle concept. With the observation that an optimum partitioning has high analogy to the relaxation of a multi-phase fluid to steady state, physically motivated model equations are developed to characterize the background mesh topology and are solved by multi-phase smoothed-particle hydrodynamics. In contrast to well established partitioning approaches, all optimization objectives are implicitly incorporated and achieved during the particle relaxation to stationary state. Distinct partitioning sub-domains are represented by colored particles and separated by a sharp interface with a surface tension model. In order to obtain the particle relaxation, special viscous and skin friction models, coupled with a tailored time integration algorithm are proposed. Numerical experiments show that the present method has several important properties: generation of approximately equal-sized partitions without dependence on the mesh-element type, optimized interface communication between distinct partitioning sub-domains, continuous domain decomposition which is physically localized and implicitly incremental. Therefore it is particularly suitable for load-balancing of high-performance CFD simulations.

Recurrence relations in one-dimensional Ising models.

PubMed

da Conceição, C M Silva; Maia, R N P

2017-09-01

The exact finite-size partition function for the nonhomogeneous one-dimensional (1D) Ising model is found through an approach using algebra operators. Specifically, in this paper we show that the partition function can be computed through a trace from a linear second-order recurrence relation with nonconstant coefficients in matrix form. A relation between the finite-size partition function and the generalized Lucas polynomials is found for the simple homogeneous model, thus establishing a recursive formula for the partition function. This is an important property and it might indicate the possible existence of recurrence relations in higher-dimensional Ising models. Moreover, assuming quenched disorder for the interactions within the model, the quenched averaged magnetic susceptibility displays a nontrivial behavior due to changes in the ferromagnetic concentration probability.

Estimated effects of temperature on secondary organic aerosol concentrations.

PubMed

Sheehan, P E; Bowman, F M

2001-06-01

The temperature-dependence of secondary organic aerosol (SOA) concentrations is explored using an absorptive-partitioning model under a variety of simplified atmospheric conditions. Experimentally determined partitioning parameters for high yield aromatics are used. Variation of vapor pressures with temperature is assumed to be the main source of temperature effects. Known semivolatile products are used to define a modeling range of vaporization enthalpy of 10-25 kcal/mol-1. The effect of diurnal temperature variations on model predictions for various assumed vaporization enthalpies, precursor emission rates, and primary organic concentrations is explored. Results show that temperature is likely to have a significant influence on SOA partitioning and resulting SOA concentrations. A 10 degrees C decrease in temperature is estimated to increase SOA yields by 20-150%, depending on the assumed vaporization enthalpy. In model simulations, high daytime temperatures tend to reduce SOA concentrations by 16-24%, while cooler nighttime temperatures lead to a 22-34% increase, compared to constant temperature conditions. Results suggest that currently available constant temperature partitioning coefficients do not adequately represent atmospheric SOA partitioning behavior. Air quality models neglecting the temperature dependence of partitioning are expected to underpredict peak SOA concentrations as well as mistime their occurrence.

42. ARAIII Prototype assembly and evaluation building ARA630 interior. Typical ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

42. ARA-III Prototype assembly and evaluation building ARA-630 interior. Typical view room partitions. Ineel photo no. 3-28. - Idaho National Engineering Laboratory, Army Reactors Experimental Area, Scoville, Butte County, ID

MTR, TRA603. SECOND FLOOR PLAN. OFFICES AND INSTRUMENT ROOM. STEEL ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

MTR, TRA-603. SECOND FLOOR PLAN. OFFICES AND INSTRUMENT ROOM. STEEL PARTITIONS ON EAST SIDE OF INSTRUMENT ROOM. DETAIL OF COLUMN ENCASEMENTS. STAIRWAYS IN NORTH AND SOUTH CORNERS. PASSENGER ELEVATION. BLAW-KNOX 3150-803-3, 7/1950. INL INDEX NO. 531-0603-00-098-100562, REV. 6. - Idaho National Engineering Laboratory, Test Reactor Area, Materials & Engineering Test Reactors, Scoville, Butte County, ID

Engineering intelligent tutoring systems

NASA Technical Reports Server (NTRS)

Warren, Kimberly C.; Goodman, Bradley A.

1993-01-01

We have defined an object-oriented software architecture for Intelligent Tutoring Systems (ITS's) to facilitate the rapid development, testing, and fielding of ITS's. This software architecture partitions the functionality of the ITS into a collection of software components with well-defined interfaces and execution concept. The architecture was designed to isolate advanced technology components, partition domain dependencies, take advantage of the increased availability of commercial software packages, and reduce the risks involved in acquiring ITS's. A key component of the architecture, the Executive, is a publish and subscribe message handling component that coordinates all communication between ITS components.

Assessing the effects of architectural variations on light partitioning within virtual wheat–pea mixtures

PubMed Central

Barillot, Romain; Escobar-Gutiérrez, Abraham J.; Fournier, Christian; Huynh, Pierre; Combes, Didier

2014-01-01

Background and Aims Predicting light partitioning in crop mixtures is a critical step in improving the productivity of such complex systems, and light interception has been shown to be closely linked to plant architecture. The aim of the present work was to analyse the relationships between plant architecture and light partitioning within wheat–pea (Triticum aestivum–Pisum sativum) mixtures. An existing model for wheat was utilized and a new model for pea morphogenesis was developed. Both models were then used to assess the effects of architectural variations in light partitioning. Methods First, a deterministic model (L-Pea) was developed in order to obtain dynamic reconstructions of pea architecture. The L-Pea model is based on L-systems formalism and consists of modules for ‘vegetative development’ and ‘organ extension’. A tripartite simulator was then built up from pea and wheat models interfaced with a radiative transfer model. Architectural parameters from both plant models, selected on the basis of their contribution to leaf area index (LAI), height and leaf geometry, were then modified in order to generate contrasting architectures of wheat and pea. Key results By scaling down the analysis to the organ level, it could be shown that the number of branches/tillers and length of internodes significantly determined the partitioning of light within mixtures. Temporal relationships between light partitioning and the LAI and height of the different species showed that light capture was mainly related to the architectural traits involved in plant LAI during the early stages of development, and in plant height during the onset of interspecific competition. Conclusions In silico experiments enabled the study of the intrinsic effects of architectural parameters on the partitioning of light in crop mixtures of wheat and pea. The findings show that plant architecture is an important criterion for the identification/breeding of plant ideotypes, particularly with respect to light partitioning. PMID:24907314

Engineering lipid structure for recognition of the liquid ordered membrane phase

DOE PAGES

Bordovsky, Stefan S.; Wong, Christopher S.; Bachand, George D.; ...

2016-08-26

The selective partitioning of lipid components in phase-separated membranes is essential for domain formation involved in cellular processes. Identifying and tracking the movement of lipids in cellular systems would be improved if we understood how to achieve selective affinity between fluorophore-labeled lipids and membrane assemblies. Furthermore, we investigated the structure and chemistry of membrane lipids to evaluate lipid designs that partition to the liquid ordered (L o) phase. A range of fluorophores at the headgroup position and lengths of PEG spacer between the lipid backbone and fluorophore were examined. On a lipid body with saturated palmityl or palmitoyl tails, wemore » found that although the lipid tails can direct selective partitioning to the L o phase through favorable packing interactions, headgroup hydrophobicity can override the partitioning behavior and direct the lipid to the disordered membrane phase (L d). The PEG spacer can serve as a buffer to mute headgroup–membrane interactions and thus improve L o phase partitioning, but its effect is limited with strongly hydrophobic fluorophore headgroups. We present a series of lipid designs leading to the development of novel fluorescently labeled lipids with selective affinity for the L o phase.« less

Engineering Lipid Structure for Recognition of the Liquid Ordered Membrane Phase.

PubMed

Bordovsky, Stefan S; Wong, Christopher S; Bachand, George D; Stachowiak, Jeanne C; Sasaki, Darryl Y

2016-11-29

The selective partitioning of lipid components in phase-separated membranes is essential for domain formation involved in cellular processes. Identifying and tracking the movement of lipids in cellular systems would be improved if we understood how to achieve selective affinity between fluorophore-labeled lipids and membrane assemblies. Here, we investigated the structure and chemistry of membrane lipids to evaluate lipid designs that partition to the liquid ordered (L o ) phase. A range of fluorophores at the headgroup position and lengths of PEG spacer between the lipid backbone and fluorophore were examined. On a lipid body with saturated palmityl or palmitoyl tails, we found that although the lipid tails can direct selective partitioning to the L o phase through favorable packing interactions, headgroup hydrophobicity can override the partitioning behavior and direct the lipid to the disordered membrane phase (L d ). The PEG spacer can serve as a buffer to mute headgroup-membrane interactions and thus improve L o phase partitioning, but its effect is limited with strongly hydrophobic fluorophore headgroups. We present a series of lipid designs leading to the development of novel fluorescently labeled lipids with selective affinity for the L o phase.

HARP: A Dynamic Inertial Spectral Partitioner

NASA Technical Reports Server (NTRS)

Simon, Horst D.; Sohn, Andrew; Biswas, Rupak

1997-01-01

Partitioning unstructured graphs is central to the parallel solution of computational science and engineering problems. Spectral partitioners, such recursive spectral bisection (RSB), have proven effecfive in generating high-quality partitions of realistically-sized meshes. The major problem which hindered their wide-spread use was their long execution times. This paper presents a new inertial spectral partitioner, called HARP. The main objective of the proposed approach is to quickly partition the meshes at runtime in a manner that works efficiently for real applications in the context of distributed-memory machines. The underlying principle of HARP is to find the eigenvectors of the unpartitioned vertices and then project them onto the eigerivectors of the original mesh. Results for various meshes ranging in size from 1000 to 100,000 vertices indicate that HARP can indeed partition meshes rapidly at runtime. Experimental results show that our largest mesh can be partitioned sequentially in only a few seconds on an SP2 which is several times faster than other spectral partitioners while maintaining the solution quality of the proven RSB method. A parallel WI version of HARP has also been implemented on IBM SP2 and Cray T3E. Parallel HARP, running on 64 processors SP2 and T3E, can partition a mesh containing more than 100,000 vertices into 64 subgrids in about half a second. These results indicate that graph partitioning can now be truly embedded in dynamically-changing real-world applications.

Rule groupings: A software engineering approach towards verification of expert systems

NASA Technical Reports Server (NTRS)

Mehrotra, Mala

1991-01-01

Currently, most expert system shells do not address software engineering issues for developing or maintaining expert systems. As a result, large expert systems tend to be incomprehensible, difficult to debug or modify and almost impossible to verify or validate. Partitioning rule based systems into rule groups which reflect the underlying subdomains of the problem should enhance the comprehensibility, maintainability, and reliability of expert system software. Attempts were made to semiautomatically structure a CLIPS rule base into groups of related rules that carry the same type of information. Different distance metrics that capture relevant information from the rules for grouping are discussed. Two clustering algorithms that partition the rule base into groups of related rules are given. Two independent evaluation criteria are developed to measure the effectiveness of the grouping strategies. Results of the experiment with three sample rule bases are presented.

Decision tree modeling using R.

PubMed

Zhang, Zhongheng

2016-08-01

In machine learning field, decision tree learner is powerful and easy to interpret. It employs recursive binary partitioning algorithm that splits the sample in partitioning variable with the strongest association with the response variable. The process continues until some stopping criteria are met. In the example I focus on conditional inference tree, which incorporates tree-structured regression models into conditional inference procedures. While growing a single tree is subject to small changes in the training data, random forests procedure is introduced to address this problem. The sources of diversity for random forests come from the random sampling and restricted set of input variables to be selected. Finally, I introduce R functions to perform model based recursive partitioning. This method incorporates recursive partitioning into conventional parametric model building.

Application of a Model for Quenching and Partitioning in Hot Stamping of High-Strength Steel

NASA Astrophysics Data System (ADS)

Zhu, Bin; Liu, Zhuang; Wang, Yanan; Rolfe, Bernard; Wang, Liang; Zhang, Yisheng

2018-04-01

Application of quenching and partitioning process in hot stamping has proven to be an effective method to improve the plasticity of advanced high-strength steels (AHSSs). In this study, the hot stamping and partitioning process of advanced high-strength steel 30CrMnSi2Nb is investigated with a hot stamping mold. Given the specific partitioning time and temperature, the influence of quenching temperature on the volume fraction of microstructure evolution and mechanical properties of the above steel are studied in detail. In addition, a model for quenching and partitioning process is applied to predict the carbon diffusion and interface migration during partitioning, which determines the retained austenite volume fraction and final properties of the part. The predicted trends of the retained austenite volume fraction agree with the experimental results. In both cases, the volume fraction of retained austenite increases first and then decreases with the increasing quenching temperature. The optimal quenching temperature is approximately 290 °C for 30CrMnSi2Nb with the partition conditions of 425 °C and 20 seconds. It is suggested that the model can be used to help determine the process parameters to obtain retained austenite as much as possible.

Modeling and control of a hybrid-electric vehicle for drivability and fuel economy improvements

NASA Astrophysics Data System (ADS)

Koprubasi, Kerem

The gradual decline of oil reserves and the increasing demand for energy over the past decades has resulted in automotive manufacturers seeking alternative solutions to reduce the dependency on fossil-based fuels for transportation. A viable technology that enables significant improvements in the overall tank-to-wheel vehicle energy conversion efficiencies is the hybridization of electrical and conventional drive systems. Sophisticated hybrid powertrain configurations require careful coordination of the actuators and the onboard energy sources for optimum use of the energy saving benefits. The term optimality is often associated with fuel economy, although other measures such as drivability and exhaust emissions are also equally important. This dissertation focuses on the design of hybrid-electric vehicle (HEV) control strategies that aim to minimize fuel consumption while maintaining good vehicle drivability. In order to facilitate the design of controllers based on mathematical models of the HEV system, a dynamic model that is capable of predicting longitudinal vehicle responses in the low-to-mid frequency region (up to 10 Hz) is developed for a parallel HEV configuration. The model is validated using experimental data from various driving modes including electric only, engine only and hybrid. The high fidelity of the model makes it possible to accurately identify critical drivability issues such as time lags, shunt, shuffle, torque holes and hesitation. Using the information derived from the vehicle model, an energy management strategy is developed and implemented on a test vehicle. The resulting control strategy has a hybrid structure in the sense that the main mode of operation (the hybrid mode) is occasionally interrupted by event-based rules to enable the use of the engine start-stop function. The changes in the driveline dynamics during this transition further contribute to the hybrid nature of the system. To address the unique characteristics of the HEV drivetrain and to ensure smooth vehicle operation during mode changes, a special control method is developed. This method is generalized to a broad class of switched systems in which the switching conditions are state dependent or are supervised. The control approach involves partitioning the state-space such that the control law is modified as the state trajectory approaches a switching set and the state is steered to a location within the partition with low transitioning cost. Away from the partitions that contain switching sets, the controller is designed to achieve any suitable control objective. In the case of the HEV control problem, this objective generally involves minimizing fuel consumption. Finally, the experimental verification of this control method is illustrated using the application that originally motivated the development of this approach: the control of a HEV driveline during the transition from electric only to hybrid mode.

Comparison of Modeling Approaches for Carbon Partitioning: Impact on Estimates of Global Net Primary Production and Equilibrium Biomass of Woody Vegetation from MODIS GPP

NASA Astrophysics Data System (ADS)

Ise, T.; Litton, C. M.; Giardina, C. P.; Ito, A.

2009-12-01

Plant partitioning of carbon (C) to above- vs. belowground, to growth vs. respiration, and to short vs. long lived tissues exerts a large influence on ecosystem structure and function with implications for the global C budget. Importantly, outcomes of process-based terrestrial vegetation models are likely to vary substantially with different C partitioning algorithms. However, controls on C partitioning patterns remain poorly quantified, and studies have yielded variable, and at times contradictory, results. A recent meta-analysis of forest studies suggests that the ratio of net primary production (NPP) and gross primary production (GPP) is fairly conservative across large scales. To illustrate the effect of this unique meta-analysis-based partitioning scheme (MPS), we compared an application of MPS to a terrestrial satellite-based (MODIS) GPP to estimate NPP vs. two global process-based vegetation models (Biome-BGC and VISIT) to examine the influence of C partitioning on C budgets of woody plants. Due to the temperature dependence of maintenance respiration, NPP/GPP predicted by the process-based models increased with latitude while the ratio remained constant with MPS. Overall, global NPP estimated with MPS was 17 and 27% lower than the process-based models for temperate and boreal biomes, respectively, with smaller differences in the tropics. Global equilibrium biomass of woody plants was then calculated from the NPP estimates and tissue turnover rates from VISIT. Since turnover rates differed greatly across tissue types (i.e., metabolically active vs. structural), global equilibrium biomass estimates were sensitive to the partitioning scheme employed. The MPS estimate of global woody biomass was 7-21% lower than that of the process-based models. In summary, we found that model output for NPP and equilibrium biomass was quite sensitive to the choice of C partitioning schemes. Carbon use efficiency (CUE; NPP/GPP) by forest biome and the globe. Values are means for 2001-2006.

Off-diagonal series expansion for quantum partition functions

NASA Astrophysics Data System (ADS)

Hen, Itay

2018-05-01

We derive an integral-free thermodynamic perturbation series expansion for quantum partition functions which enables an analytical term-by-term calculation of the series. The expansion is carried out around the partition function of the classical component of the Hamiltonian with the expansion parameter being the strength of the off-diagonal, or quantum, portion. To demonstrate the usefulness of the technique we analytically compute to third order the partition functions of the 1D Ising model with longitudinal and transverse fields, and the quantum 1D Heisenberg model.

Model for the partition of neutral compounds between n-heptane and formamide.

PubMed

Karunasekara, Thushara; Poole, Colin F

2010-04-01

Partition coefficients for 84 varied compounds were determined for n-heptane-formamide biphasic partition system and used to derive a model for the distribution of neutral compounds between the n-heptane-rich and formamide-rich layers. The partition coefficients, log K(p), were correlated through the solvation parameter model giving log K(p)=0.083+0.559E-2.244S-3.250A-1.614B+2.387V with a multiple correlation coefficient of 0.996, standard error of the estimate 0.139, and Fisher statistic 1791. In the model, the solute descriptors are excess molar refraction, E, dipolarity/polarizability, S, overall hydrogen-bond acidity, A, overall hydrogen-bond basicity, B, and McGowan's characteristic volume, V. The model is expected to be able to estimate further values of the partition coefficient to about 0.13 log units for the same descriptor space covered by the calibration compounds (E=-0.26-2.29, S=0-1.93, A=0-1.25, B=0.02-1.58, and V=0.78-2.50). The n-heptane-formamide partition system is shown to have different selectivity to other totally organic biphasic systems and to be suitable for estimating descriptor values for compounds of low water solubility and/or stability.

Study and modeling of the evolution of gas-liquid partitioning of hydrogen sulfide in model solutions simulating winemaking fermentations.

PubMed

Mouret, Jean-Roch; Sablayrolles, Jean-Marie; Farines, Vincent

2015-04-01

The knowledge of gas-liquid partitioning of aroma compounds during winemaking fermentation could allow optimization of fermentation management, maximizing concentrations of positive markers of aroma and minimizing formation of molecules, such as hydrogen sulfide (H2S), responsible for defects. In this study, the effect of the main fermentation parameters on the gas-liquid partition coefficients (Ki) of H2S was assessed. The Ki for this highly volatile sulfur compound was measured in water by an original semistatic method developed in this work for the determination of gas-liquid partitioning. This novel method was validated and then used to determine the Ki of H2S in synthetic media simulating must, fermenting musts at various steps of the fermentation process, and wine. Ki values were found to be mainly dependent on the temperature but also varied with the composition of the medium, especially with the glucose concentration. Finally, a model was developed to quantify the gas-liquid partitioning of H2S in synthetic media simulating must to wine. This model allowed a very accurate prediction of the partition coefficient of H2S: the difference between observed and predicted values never exceeded 4%.

A Formal Model of Partitioning for Integrated Modular Avionics

NASA Technical Reports Server (NTRS)

DiVito, Ben L.

1998-01-01

The aviation industry is gradually moving toward the use of integrated modular avionics (IMA) for civilian transport aircraft. An important concern for IMA is ensuring that applications are safely partitioned so they cannot interfere with one another. We have investigated the problem of ensuring safe partitioning and logical non-interference among separate applications running on a shared Avionics Computer Resource (ACR). This research was performed in the context of ongoing standardization efforts, in particular, the work of RTCA committee SC-182, and the recently completed ARINC 653 application executive (APEX) interface standard. We have developed a formal model of partitioning suitable for evaluating the design of an ACR. The model draws from the mathematical modeling techniques developed by the computer security community. This report presents a formulation of partitioning requirements expressed first using conventional mathematical notation, then formalized using the language of SRI'S Prototype Verification System (PVS). The approach is demonstrated on three candidate designs, each an abstraction of features found in real systems.

An asynchronous traversal engine for graph-based rich metadata management

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dai, Dong; Carns, Philip; Ross, Robert B.

Rich metadata in high-performance computing (HPC) systems contains extended information about users, jobs, data files, and their relationships. Property graphs are a promising data model to represent heterogeneous rich metadata flexibly. Specifically, a property graph can use vertices to represent different entities and edges to record the relationships between vertices with unique annotations. The high-volume HPC use case, with millions of entities and relationships, naturally requires an out-of-core distributed property graph database, which must support live updates (to ingest production information in real time), low-latency point queries (for frequent metadata operations such as permission checking), and large-scale traversals (for provenancemore » data mining). Among these needs, large-scale property graph traversals are particularly challenging for distributed graph storage systems. Most existing graph systems implement a "level synchronous" breadth-first search algorithm that relies on global synchronization in each traversal step. This performs well in many problem domains; but a rich metadata management system is characterized by imbalanced graphs, long traversal lengths, and concurrent workloads, each of which has the potential to introduce or exacerbate stragglers (i.e., abnormally slow steps or servers in a graph traversal) that lead to low overall throughput for synchronous traversal algorithms. Previous research indicated that the straggler problem can be mitigated by using asynchronous traversal algorithms, and many graph-processing frameworks have successfully demonstrated this approach. Such systems require the graph to be loaded into a separate batch-processing framework instead of being iteratively accessed, however. In this work, we investigate a general asynchronous graph traversal engine that can operate atop a rich metadata graph in its native format. We outline a traversal-aware query language and key optimizations (traversal-affiliate caching and execution merging) necessary for efficient performance. We further explore the effect of different graph partitioning strategies on the traversal performance for both synchronous and asynchronous traversal engines. Our experiments show that the asynchronous graph traversal engine is more efficient than its synchronous counterpart in the case of HPC rich metadata processing, where more servers are involved and larger traversals are needed. Furthermore, the asynchronous traversal engine is more adaptive to different graph partitioning strategies.« less

An asynchronous traversal engine for graph-based rich metadata management

DOE PAGES

Dai, Dong; Carns, Philip; Ross, Robert B.; ...

2016-06-23

Rich metadata in high-performance computing (HPC) systems contains extended information about users, jobs, data files, and their relationships. Property graphs are a promising data model to represent heterogeneous rich metadata flexibly. Specifically, a property graph can use vertices to represent different entities and edges to record the relationships between vertices with unique annotations. The high-volume HPC use case, with millions of entities and relationships, naturally requires an out-of-core distributed property graph database, which must support live updates (to ingest production information in real time), low-latency point queries (for frequent metadata operations such as permission checking), and large-scale traversals (for provenancemore » data mining). Among these needs, large-scale property graph traversals are particularly challenging for distributed graph storage systems. Most existing graph systems implement a "level synchronous" breadth-first search algorithm that relies on global synchronization in each traversal step. This performs well in many problem domains; but a rich metadata management system is characterized by imbalanced graphs, long traversal lengths, and concurrent workloads, each of which has the potential to introduce or exacerbate stragglers (i.e., abnormally slow steps or servers in a graph traversal) that lead to low overall throughput for synchronous traversal algorithms. Previous research indicated that the straggler problem can be mitigated by using asynchronous traversal algorithms, and many graph-processing frameworks have successfully demonstrated this approach. Such systems require the graph to be loaded into a separate batch-processing framework instead of being iteratively accessed, however. In this work, we investigate a general asynchronous graph traversal engine that can operate atop a rich metadata graph in its native format. We outline a traversal-aware query language and key optimizations (traversal-affiliate caching and execution merging) necessary for efficient performance. We further explore the effect of different graph partitioning strategies on the traversal performance for both synchronous and asynchronous traversal engines. Our experiments show that the asynchronous graph traversal engine is more efficient than its synchronous counterpart in the case of HPC rich metadata processing, where more servers are involved and larger traversals are needed. Furthermore, the asynchronous traversal engine is more adaptive to different graph partitioning strategies.« less

Niche engineering reveals complementary resource use

USDA-ARS?s Scientific Manuscript database

Greater resource use by diverse communities might result from species occupying different, complementary niches. Niche partitioning is difficult to directly demonstrate, however, because differences among species in the resources they use are often difficult to separate from other species-specific t...

Temperature and composition dependencies of trace element partitioning - Olivine/melt and low-Ca pyroxene/melt

NASA Technical Reports Server (NTRS)

Colson, R. O.; Mckay, G. A.; Taylor, L. A.

1988-01-01

This paper presents a systematic thermodynamic analysis of the effects of temperature and composition on olivine/melt and low-Ca pyroxene/melt partitioning. Experiments were conducted in several synthetic basalts with a wide range of Fe/Mg, determining partition coefficients for Eu, Ca, Mn, Fe, Ni, Sm, Cd, Y, Yb, Sc, Al, Zr, and Ti and modeling accurately the changes in free energy for trace element exchange between crystal and melt as functions of the trace element size and charge. On the basis of this model, partition coefficients for olivine/melt and low-Ca pyroxene/melt can be predicted for a wide range of elements over a variety of basaltic bulk compositions and temperatures. Moreover, variations in partition coeffeicients during crystallization or melting can be modeled on the basis of changes in temperature and major element chemistry.

Thermodynamic holography.

PubMed

Wei, Bo-Bo; Jiang, Zhan-Feng; Liu, Ren-Bao

2015-10-19

The holographic principle states that the information about a volume of a system is encoded on the boundary surface of the volume. Holography appears in many branches of physics, such as optics, electromagnetism, many-body physics, quantum gravity, and string theory. Here we show that holography is also an underlying principle in thermodynamics, a most important foundation of physics. The thermodynamics of a system is fully determined by its partition function. We prove that the partition function of a finite but arbitrarily large system is an analytic function on the complex plane of physical parameters, and therefore the partition function in a region on the complex plane is uniquely determined by its values along the boundary. The thermodynamic holography has applications in studying thermodynamics of nano-scale systems (such as molecule engines, nano-generators and macromolecules) and provides a new approach to many-body physics.

Distributed simulation using a real-time shared memory network

NASA Technical Reports Server (NTRS)

Simon, Donald L.; Mattern, Duane L.; Wong, Edmond; Musgrave, Jeffrey L.

1993-01-01

The Advanced Control Technology Branch of the NASA Lewis Research Center performs research in the area of advanced digital controls for aeronautic and space propulsion systems. This work requires the real-time implementation of both control software and complex dynamical models of the propulsion system. We are implementing these systems in a distributed, multi-vendor computer environment. Therefore, a need exists for real-time communication and synchronization between the distributed multi-vendor computers. A shared memory network is a potential solution which offers several advantages over other real-time communication approaches. A candidate shared memory network was tested for basic performance. The shared memory network was then used to implement a distributed simulation of a ramjet engine. The accuracy and execution time of the distributed simulation was measured and compared to the performance of the non-partitioned simulation. The ease of partitioning the simulation, the minimal time required to develop for communication between the processors and the resulting execution time all indicate that the shared memory network is a real-time communication technique worthy of serious consideration.

Confocal Raman Microscopy for In-situ Measurement of Phospholipid-Water Partitioning into Model Phospholipid Bilayers within Individual Chromatographic Particles

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kitt, Jay P.; Bryce, David A.; Minteer, Shelley D.

The phospholipid-water partition coefficient is a commonly measured parameter that correlates with drug efficacy, small-molecule toxicity, and accumulation of molecules in biological systems in the environment. Despite the utility of this parameter, methods for measuring phospholipid-water partition coefficients are limited. This is due to the difficulty of making quantitative measurements in vesicle membranes or supported phospholipid bilayers, both of which are small-volume phases that challenge the sensitivity of many analytical techniques. In this paper, we employ in-situ confocal Raman microscopy to probe the partitioning of a model membrane-active compound, 2-(4-isobutylphenyl) propionic acid or ibuprofen, into both hybrid- and supported-phospholipid bilayersmore » deposited on the pore walls of individual chromatographic particles. The large surface-area-to-volume ratio of chromatographic silica allows interrogation of a significant lipid bilayer area within a very small volume. The local phospholipid concentration within a confocal probe volume inside the particle can be as high as 0.5 M, which overcomes the sensitivity limitations of making measurements in the limited membrane areas of single vesicles or planar supported bilayers. Quantitative determination of ibuprofen partitioning is achieved by using the phospholipid acyl-chains of the within-particle bilayer as an internal standard. This approach is tested for measurements of pH-dependent partitioning of ibuprofen into both hybrid-lipid and supported-lipid bilayers within silica particles, and the results are compared with octanol-water partitioning and with partitioning into individual optically-trapped phospholipid vesicle membranes. Finally and additionally, the impact of ibuprofen partitioning on bilayer structure is evaluated for both within-particle model membranes and compared with the structural impacts of partitioning into vesicle lipid bilayers.« less

Confocal Raman Microscopy for In-situ Measurement of Phospholipid-Water Partitioning into Model Phospholipid Bilayers within Individual Chromatographic Particles

DOE PAGES

Kitt, Jay P.; Bryce, David A.; Minteer, Shelley D.; ...

2018-05-14

The phospholipid-water partition coefficient is a commonly measured parameter that correlates with drug efficacy, small-molecule toxicity, and accumulation of molecules in biological systems in the environment. Despite the utility of this parameter, methods for measuring phospholipid-water partition coefficients are limited. This is due to the difficulty of making quantitative measurements in vesicle membranes or supported phospholipid bilayers, both of which are small-volume phases that challenge the sensitivity of many analytical techniques. In this paper, we employ in-situ confocal Raman microscopy to probe the partitioning of a model membrane-active compound, 2-(4-isobutylphenyl) propionic acid or ibuprofen, into both hybrid- and supported-phospholipid bilayersmore » deposited on the pore walls of individual chromatographic particles. The large surface-area-to-volume ratio of chromatographic silica allows interrogation of a significant lipid bilayer area within a very small volume. The local phospholipid concentration within a confocal probe volume inside the particle can be as high as 0.5 M, which overcomes the sensitivity limitations of making measurements in the limited membrane areas of single vesicles or planar supported bilayers. Quantitative determination of ibuprofen partitioning is achieved by using the phospholipid acyl-chains of the within-particle bilayer as an internal standard. This approach is tested for measurements of pH-dependent partitioning of ibuprofen into both hybrid-lipid and supported-lipid bilayers within silica particles, and the results are compared with octanol-water partitioning and with partitioning into individual optically-trapped phospholipid vesicle membranes. Finally and additionally, the impact of ibuprofen partitioning on bilayer structure is evaluated for both within-particle model membranes and compared with the structural impacts of partitioning into vesicle lipid bilayers.« less

Confocal Raman Microscopy for in Situ Measurement of Phospholipid-Water Partitioning into Model Phospholipid Bilayers within Individual Chromatographic Particles.

PubMed

Kitt, Jay P; Bryce, David A; Minteer, Shelley D; Harris, Joel M

2018-06-05

The phospholipid-water partition coefficient is a commonly measured parameter that correlates with drug efficacy, small-molecule toxicity, and accumulation of molecules in biological systems in the environment. Despite the utility of this parameter, methods for measuring phospholipid-water partition coefficients are limited. This is due to the difficulty of making quantitative measurements in vesicle membranes or supported phospholipid bilayers, both of which are small-volume phases that challenge the sensitivity of many analytical techniques. In this work, we employ in situ confocal Raman microscopy to probe the partitioning of a model membrane-active compound, 2-(4-isobutylphenyl) propionic acid or ibuprofen, into both hybrid- and supported-phospholipid bilayers deposited on the pore walls of individual chromatographic particles. The large surface-area-to-volume ratio of chromatographic silica allows interrogation of a significant lipid bilayer area within a very small volume. The local phospholipid concentration within a confocal probe volume inside the particle can be as high as 0.5 M, which overcomes the sensitivity limitations of making measurements in the limited membrane areas of single vesicles or planar supported bilayers. Quantitative determination of ibuprofen partitioning is achieved by using the phospholipid acyl-chains of the within-particle bilayer as an internal standard. This approach is tested for measurements of pH-dependent partitioning of ibuprofen into both hybrid-lipid and supported-lipid bilayers within silica particles, and the results are compared with octanol-water partitioning and with partitioning into individual optically trapped phospholipid vesicle membranes. Additionally, the impact of ibuprofen partitioning on bilayer structure is evaluated for both within-particle model membranes and compared with the structural impacts of partitioning into vesicle lipid bilayers.

Elliptic supersymmetric integrable model and multivariable elliptic functions

NASA Astrophysics Data System (ADS)

Motegi, Kohei

2017-12-01

We investigate the elliptic integrable model introduced by Deguchi and Martin [Int. J. Mod. Phys. A 7, Suppl. 1A, 165 (1992)], which is an elliptic extension of the Perk-Schultz model. We introduce and study a class of partition functions of the elliptic model by using the Izergin-Korepin analysis. We show that the partition functions are expressed as a product of elliptic factors and elliptic Schur-type symmetric functions. This result resembles recent work by number theorists in which the correspondence between the partition functions of trigonometric models and the product of the deformed Vandermonde determinant and Schur functions were established.

A New Model for Optimal Mechanical and Thermal Performance of Cement-Based Partition Wall

PubMed Central

Huang, Shiping; Hu, Mengyu; Cui, Nannan; Wang, Weifeng

2018-01-01

The prefabricated cement-based partition wall has been widely used in assembled buildings because of its high manufacturing efficiency, high-quality surface, and simple and convenient construction process. In this paper, a general porous partition wall that is made from cement-based materials was proposed to meet the optimal mechanical and thermal performance during transportation, construction and its service life. The porosity of the proposed partition wall is formed by elliptic-cylinder-type cavities. The finite element method was used to investigate the mechanical and thermal behaviour, which shows that the proposed model has distinct advantages over the current partition wall that is used in the building industry. It is found that, by controlling the eccentricity of the elliptic-cylinder cavities, the proposed wall stiffness can be adjusted to respond to the imposed loads and to improve the thermal performance, which can be used for the optimum design. Finally, design guidance is provided to obtain the optimal mechanical and thermal performance. The proposed model could be used as a promising candidate for partition wall in the building industry. PMID:29673176

A New Model for Optimal Mechanical and Thermal Performance of Cement-Based Partition Wall.

PubMed

Huang, Shiping; Hu, Mengyu; Huang, Yonghui; Cui, Nannan; Wang, Weifeng

2018-04-17

The prefabricated cement-based partition wall has been widely used in assembled buildings because of its high manufacturing efficiency, high-quality surface, and simple and convenient construction process. In this paper, a general porous partition wall that is made from cement-based materials was proposed to meet the optimal mechanical and thermal performance during transportation, construction and its service life. The porosity of the proposed partition wall is formed by elliptic-cylinder-type cavities. The finite element method was used to investigate the mechanical and thermal behaviour, which shows that the proposed model has distinct advantages over the current partition wall that is used in the building industry. It is found that, by controlling the eccentricity of the elliptic-cylinder cavities, the proposed wall stiffness can be adjusted to respond to the imposed loads and to improve the thermal performance, which can be used for the optimum design. Finally, design guidance is provided to obtain the optimal mechanical and thermal performance. The proposed model could be used as a promising candidate for partition wall in the building industry.

GAS-PARTICLE PARTITIONING OF SEMI-VOLATILE ORGANICS ON ORGANIC AEROSOLS USING A PREDICTIVE ACTIVITY COEFFICIENT MODEL: ANALYSIS OF THE EFFECTS OF PARAMETER CHOICES ON MODEL PERFORMANCE. (R826771)

EPA Science Inventory

The partitioning of a diverse set of semivolatile organic compounds (SOCs) on a variety of organic aerosols was studied using smog chamber experimental data. Existing data on the partitioning of SOCs on aerosols from wood combustion, diesel combustion, and the Modeling of adipose/blood partition coefficient for environmental chemicals.

PubMed

Papadaki, K C; Karakitsios, S P; Sarigiannis, D A

2017-12-01

A Quantitative Structure Activity Relationship (QSAR) model was developed in order to predict the adipose/blood partition coefficient of environmental chemical compounds. The first step of QSAR modeling was the collection of inputs. Input data included the experimental values of adipose/blood partition coefficient and two sets of molecular descriptors for 67 organic chemical compounds; a) the descriptors from Linear Free Energy Relationship (LFER) and b) the PaDEL descriptors. The datasets were split to training and prediction set and were analysed using two statistical methods; Genetic Algorithm based Multiple Linear Regression (GA-MLR) and Artificial Neural Networks (ANN). The models with LFER and PaDEL descriptors, coupled with ANN, produced satisfying performance results. The fitting performance (R 2 ) of the models, using LFER and PaDEL descriptors, was 0.94 and 0.96, respectively. The Applicability Domain (AD) of the models was assessed and then the models were applied to a large number of chemical compounds with unknown values of adipose/blood partition coefficient. In conclusion, the proposed models were checked for fitting, validity and applicability. It was demonstrated that they are stable, reliable and capable to predict the values of adipose/blood partition coefficient of "data poor" chemical compounds that fall within the applicability domain. Copyright © 2017. Published by Elsevier Ltd.

Sensitivity of Aerosol Mass and Microphysics to varying treatments of Condensational Growth of Secondary Organic Compounds in a regional model

NASA Astrophysics Data System (ADS)

Lowe, Douglas; Topping, David; McFiggans, Gordon

2017-04-01

Gas to particle partitioning of atmospheric compounds occurs through disequilibrium mass transfer rather than through instantaneous equilibrium. However, it is common to treat only the inorganic compounds as partitioning dynamically whilst organic compounds, represented by the Volatility Basis Set (VBS), are partitioned instantaneously. In this study we implement a more realistic dynamic partitioning of organic compounds in a regional framework and assess impact on aerosol mass and microphysics. It is also common to assume condensed phase water is only associated with inorganic components. We thus also assess sensitivity to assuming all organics are hygroscopic according to their prescribed molecular weight. For this study we use WRF-Chem v3.4.1, focusing on anthropogenic dominated North-Western Europe. Gas-phase chemistry is represented using CBM-Z whilst aerosol dynamics are simulated using the 8-section MOSAIC scheme, including a 9-bin VBS treatment of organic aerosol. Results indicate that predicted mass loadings can vary significantly. Without gas phase ageing of higher volatility compounds, dynamic partitioning always results in lower mass loadings downwind of emission sources. The inclusion of condensed phase water in both partitioning models increases the predicted PM mass, resulting from a larger contribution from higher volatility organics, if present. If gas phase ageing of VBS compounds is allowed to occur in a dynamic model, this can often lead to higher predicted mass loadings, contrary to expected behaviour from a simple non-reactive gas phase box model. As descriptions of aerosol phase processes improve within regional models, the baseline descriptions of partitioning should retain the ability to treat dynamic partitioning of organics compounds. Using our simulations, we discuss whether derived sensitivities to aerosol processes in existing models may be inherently biased. This work was supported by the Natural Environment Research Council within the RONOCO (NE/F004656/1) and CCN-Vol (NE/L007827/1) projects.

Sensitivity of Aerosol Mass and Microphysics to Treatments of Condensational Growth of Secondary Organic Compounds in a Regional Model

NASA Astrophysics Data System (ADS)

Topping, D. O.; Lowe, D.; McFiggans, G.; Zaveri, R. A.

2016-12-01

Gas to particle partitioning of atmospheric compounds occurs through disequilibrium mass transfer rather than through instantaneous equilibrium. However, it is common to treat only the inorganic compounds as partitioning dynamically whilst organic compounds, represented by the Volatility Basis Set (VBS), are partitioned instantaneously. In this study we implement a more realistic dynamic partitioning of organic compounds in a regional framework and assess impact on aerosol mass and microphysics. It is also common to assume condensed phase water is only associated with inorganic components. We thus also assess sensitivity to assuming all organics are hygroscopic according to their prescribed molecular weight.For this study we use WRF-Chem v3.4.1, focusing on anthropogenic dominated North-Western Europe. Gas-phase chemistry is represented using CBM-Z whilst aerosol dynamics are simulated using the 8-section MOSAIC scheme, including a 9-bin volatility basis set (VBS) treatment of organic aerosol. Results indicate that predicted mass loadings can vary significantly. Without gas phase ageing of higher volatility compounds, dynamic partitioning always results in lower mass loadings downwind of emission sources. The inclusion of condensed phase water in both partitioning models increases the predicted PM mass, resulting from a larger contribution from higher volatility organics, if present. If gas phase ageing of VBS compounds is allowed to occur in a dynamic model, this can often lead to higher predicted mass loadings, contrary to expected behaviour from a simple non-reactive gas phase box model. As descriptions of aerosol phase processes improve within regional models, the baseline descriptions of partitioning should retain the ability to treat dynamic partitioning of organic compounds. Using our simulations, we discuss whether derived sensitivities to aerosol processes in existing models may be inherently biased.This work was supported by the Nature Environment Research Council within the RONOCO (NE/F004656/1) and CCN-Vol (NE/L007827/1) projects.

Fundamental study of ash formation and deposition: Effect of reducing stoichiometry. Final report, April 1, 1993--June 30, 1995

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bool, L.E. III; Helble, J.J.; Shah, N.

1995-09-01

The technical objectives of this project are: (1) To identify the partitioning of inorganic coal constituents among vapor, submicron fume, and fly ash products generated during the combustion of pulverized coal under a variety of combustion conditions. Fuel lean and fuel rich combustion conditions are considered. (2) To identify and quantify the fundamental processes by which the transformations of minerals and organically-associated inorganic species occur. Emphasis is placed on identifying any changes that occur as a result of combustion under sub-stoichiometric combustion conditions. (3) To incorporate the effects of combustion stoichiometry into an Engineering Model for Ash Formation.

Convex Regression with Interpretable Sharp Partitions

PubMed Central

Petersen, Ashley; Simon, Noah; Witten, Daniela

2016-01-01

We consider the problem of predicting an outcome variable on the basis of a small number of covariates, using an interpretable yet non-additive model. We propose convex regression with interpretable sharp partitions (CRISP) for this task. CRISP partitions the covariate space into blocks in a data-adaptive way, and fits a mean model within each block. Unlike other partitioning methods, CRISP is fit using a non-greedy approach by solving a convex optimization problem, resulting in low-variance fits. We explore the properties of CRISP, and evaluate its performance in a simulation study and on a housing price data set. PMID:27635120

Quantitative analysis of molecular partition towards lipid membranes using surface plasmon resonance

NASA Astrophysics Data System (ADS)

Figueira, Tiago N.; Freire, João M.; Cunha-Santos, Catarina; Heras, Montserrat; Gonçalves, João; Moscona, Anne; Porotto, Matteo; Salomé Veiga, Ana; Castanho, Miguel A. R. B.

2017-03-01

Understanding the interplay between molecules and lipid membranes is fundamental when studying cellular and biotechnological phenomena. Partition between aqueous media and lipid membranes is key to the mechanism of action of many biomolecules and drugs. Quantifying membrane partition, through adequate and robust parameters, is thus essential. Surface Plasmon Resonance (SPR) is a powerful technique for studying 1:1 stoichiometric interactions but has limited application to lipid membrane partition data. We have developed and applied a novel mathematical model for SPR data treatment that enables determination of kinetic and equilibrium partition constants. The method uses two complementary fitting models for association and dissociation sensorgram data. The SPR partition data obtained for the antibody fragment F63, the HIV fusion inhibitor enfuvirtide, and the endogenous drug kyotorphin towards POPC membranes were compared against data from independent techniques. The comprehensive kinetic and partition models were applied to the membrane interaction data of HRC4, a measles virus entry inhibitor peptide, revealing its increased affinity for, and retention in, cholesterol-rich membranes. Overall, our work extends the application of SPR beyond the realm of 1:1 stoichiometric ligand-receptor binding into a new and immense field of applications: the interaction of solutes such as biomolecules and drugs with lipids.

Analytical prediction of the interior noise for cylindrical models of aircraft fuselages for prescribed exterior noise fields. Phase 2: Models for sidewall trim, stiffened structures and cabin acoustics with floor partition

NASA Technical Reports Server (NTRS)

Pope, L. D.; Wilby, E. G.

1982-01-01

An airplane interior noise prediction model is developed to determine the important parameters associated with sound transmission into the interiors of airplanes, and to identify apropriate noise control methods. Models for stiffened structures, and cabin acoustics with floor partition are developed. Validation studies are undertaken using three test articles: a ring stringer stiffened cylinder, an unstiffened cylinder with floor partition, and ring stringer stiffened cylinder with floor partition and sidewall trim. The noise reductions of the three test articles are computed using the heoretical models and compared to measured values. A statistical analysis of the comparison data indicates that there is no bias in the predictions although a substantial random error exists so that a discrepancy of more than five or six dB can be expected for about one out of three predictions.

Plant interspecies competition for sunlight: a mathematical model of canopy partitioning.

PubMed

Nevai, Andrew L; Vance, Richard R

2007-07-01

We examine the influence of canopy partitioning on the outcome of competition between two plant species that interact only by mutually shading each other. This analysis is based on a Kolmogorov-type canopy partitioning model for plant species with clonal growth form and fixed vertical leaf profiles (Vance and Nevai in J. Theor. Biol., 2007, to appear). We show that canopy partitioning is necessary for the stable coexistence of the two competing plant species. We also use implicit methods to show that, under certain conditions, the species' nullclines can intersect at most once. We use nullcline endpoint analysis to show that when the nullclines do intersect, and in such a way that they cross, then the resulting equilibrium point is always stable. We also construct surfaces that divide parameter space into regions within which the various outcomes of competition occur, and then study parameter dependence in the locations of these surfaces. The analysis presented here and in a companion paper (Nevai and Vance, The role of leaf height in plant competition for sunlight: analysis of a canopy partitioning model, in review) together shows that canopy partitioning is both necessary and, under appropriate parameter values, sufficient for the stable coexistence of two hypothetical plant species whose structure and growth are described by our model.

Surveillance system and method having an operating mode partitioned fault classification model

NASA Technical Reports Server (NTRS)

Bickford, Randall L. (Inventor)

2005-01-01

A system and method which partitions a parameter estimation model, a fault detection model, and a fault classification model for a process surveillance scheme into two or more coordinated submodels together providing improved diagnostic decision making for at least one determined operating mode of an asset.

A carbon sink pathway increases carbon productivity in cyanobacteria.

PubMed

Oliver, John W K; Atsumi, Shota

2015-05-01

The burning of fossil reserves, and subsequent release of carbon into the atmosphere is depleting the supply of carbon-based molecules used for synthetic materials including plastics, oils, medicines, and glues. To provide for future society, innovations are needed for the conversion of waste carbon (CO2) into organic carbon useful for materials. Chemical production directly from photosynthesis is a nascent technology, with great promise for capture of CO2 using sunlight. To improve low yields, it has been proposed that photosynthetic capacity can be increased by a relaxation of bottlenecks inherent to growth. The limits of carbon partitioning away from growth within the cell and the effect of partitioning on carbon fixation are not well known. Here we show that expressing genes in a pathway between carbon fixation and pyruvate increases partitioning to 2,3-butanediol (23BD) and leads to a 1.8-fold increase in total carbon yield in the cyanobacterium Synechococcus elongatus PCC 7942. Specific 2,3-butanediol production increases 2.4-fold. As partitioning increases beyond 30%, it leads to a steep decline in total carbon yield. The data suggests a local maximum for carbon partitioning from the Calvin Benson cycle that is scalable with light intensity. Copyright © 2015 International Metabolic Engineering Society. Published by Elsevier Inc. All rights reserved.

Seasonal variations in atmospheric concentrations and gas-particle partitioning of PCDD/Fs and dioxin-like PCBs around industrial sites in Shanghai, China

NASA Astrophysics Data System (ADS)

Die, Qingqi; Nie, Zhiqiang; Liu, Feng; Tian, Yajun; Fang, Yanyan; Gao, Hefeng; Tian, Shulei; He, Jie; Huang, Qifei

2015-10-01

Gas and particle phase air samples were collected in summer and winter around industrial sites in Shanghai, China, to allow the concentrations, profiles, and gas-particle partitioning of polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs) and dioxin-like polychlorinated biphenyls (dl-PCBs) to be determined. The total 2,3,7,8-substituted PCDD/F and dl-PCB toxic equivalent (TEQ) concentrations were 14.2-182 fg TEQ/m3 (mean 56.8 fg TEQ/m3) in summer and 21.9-479 fg TEQ/m3 (mean 145 fg TEQ/m3) in winter. The PCDD/Fs tended to be predominantly in the particulate phase, while the dl-PCBs were predominantly found in the gas phase, and the proportions of all of the PCDD/F and dl-PCB congeners in the particle phase increased as the temperature decreased. The logarithms of the gas-particle partition coefficients correlated well with the subcooled liquid vapor pressures of the PCDD/Fs and dl-PCBs for most of the samples. Gas-particle partitioning of the PCDD/Fs deviated from equilibrium either in summer or winter close to local sources, and the Junge-Pankow model and predictions made using a model based on the octanol-air partition coefficient fitted the measured particulate PCDD/F fractions well, indicating that absorption and adsorption mechanism both contributed to the partitioning process. However, gas-particle equilibrium of the dl-PCBs was reached more easily in winter than in summer. The Junge-Pankow model predictions fitted the dl-PCB data better than did the predictions made using the model based on the octanol-air partition coefficient, indicating that adsorption mechanism made dominated contribution to the partitioning process.

A strategy to load balancing for non-connectivity MapReduce job

NASA Astrophysics Data System (ADS)

Zhou, Huaping; Liu, Guangzong; Gui, Haixia

2017-09-01

MapReduce has been widely used in large scale and complex datasets as a kind of distributed programming model. Original Hash partitioning function in MapReduce often results the problem of data skew when data distribution is uneven. To solve the imbalance of data partitioning, we proposes a strategy to change the remaining partitioning index when data is skewed. In Map phase, we count the amount of data which will be distributed to each reducer, then Job Tracker monitor the global partitioning information and dynamically modify the original partitioning function according to the data skew model, so the Partitioner can change the index of these partitioning which will cause data skew to the other reducer that has less load in the next partitioning process, and can eventually balance the load of each node. Finally, we experimentally compare our method with existing methods on both synthetic and real datasets, the experimental results show our strategy can solve the problem of data skew with better stability and efficiency than Hash method and Sampling method for non-connectivity MapReduce task.

Partitioning of polar and non-polar neutral organic chemicals into human and cow milk.

PubMed

Geisler, Anett; Endo, Satoshi; Goss, Kai-Uwe

2011-10-01

The aim of this work was to develop a predictive model for milk/water partition coefficients of neutral organic compounds. Batch experiments were performed for 119 diverse organic chemicals in human milk and raw and processed cow milk at 37°C. No differences (<0.3 log units) in the partition coefficients of these types of milk were observed. The polyparameter linear free energy relationship model fit the calibration data well (SD=0.22 log units). An experimental validation data set including hormones and hormone active compounds was predicted satisfactorily by the model. An alternative modelling approach based on log K(ow) revealed a poorer performance. The model presented here provides a significant improvement in predicting enrichment of potentially hazardous chemicals in milk. In combination with physiologically based pharmacokinetic modelling this improvement in the estimation of milk/water partitioning coefficients may allow a better risk assessment for a wide range of neutral organic chemicals. Copyright © 2011 Elsevier Ltd. All rights reserved.

PARTITION COEFFICIENTS FOR METALS IN SURFACE WATER, SOIL, AND WASTE

EPA Science Inventory

This report presents metal partition coefficients for the surface water pathway and for the source model used in the Multimedia, Multi-pathway, Multi-receptor Exposure and Risk Assessment (3MRA) technology under development by the U.S. Environmental Protection Agency. Partition ...

Sources and atmospheric transformations of semivolatile organic aerosols

NASA Astrophysics Data System (ADS)

Grieshop, Andrew P.

Fine atmospheric particulate matter (PM2.5) is associated with increased mortality, a fact which led the EPA to promulgate a National Ambient Air Quality Standard (NAAQS) for PM2.5 in 1997. Organic material contributes a substantial portion of the PM2.5 mass; organic aerosols (OA) are either directly emitted (primary OA or POA) or formed via the atmospheric oxidation of volatile precursor compounds as secondary OA (SOA). The relative contributions of POA and SOA to atmospheric OA are uncertain, as are the contributions from various source classes (e.g. motor vehicles, biomass burning). This dissertation first assesses the importance of organic PM within the context of current US air pollution regulations. Most control efforts to date have focused on the inorganic component of PM. Although growing evidence strongly implicates OA, especially which from motor vehicles, in the health effects of PM, uncertain and complex source-receptor relationships for OA discourage its direct control for NAAQS compliance. Analysis of both ambient data and chemical transport modeling results indicate that OA does not play a dominant role in NAAQS violations in most areas of the country under current and likely future regulations. Therefore, new regulatory approaches will likely be required to directly address potential health impacts associated with OA. To help develop the scientific understanding needed to better regulate OA, this dissertation examined the evolution of organic aerosol emitted by combustion systems. The current conceptual model of POA is that it is non-volatile and non-reactive. Both of these assumptions were experimental investigated in this dissertation. Novel dilution measurements were carried out to investigate the gas-particle partitioning of OA at atmospherically-relevant conditions. The results demonstrate that POA from combustion sources is semivolatile. Therefore its gas-particle partitioning depends on temperature and atmospheric concentrations; heating and dilution both cause it to evaporate. Gas-particle partitioning was parameterized using absorptive partitioning theory and the volatility basis-set framework. The dynamics of particle evaporation proved to be much slower than expected and measurements of aerosol composition indicate that particle composition varies with partitioning. These findings have major implications for the measurement and modeling of POA from combustion sources. Source tests need to be conducted at atmospheric concentrations and temperatures. Upon entering the atmosphere, organic aerosol emissions are aged via photochemical reactions. Experiments with dilute wood-smoke demonstrate the dramatic evolution these emissions undergo within hours of emission. Aging produced substantial new OA (doubling or tripling OA levels within hours) and changed particle composition and volatility. These changes are consistent with model predictions based on the partitioning and aging (via gas-phase photochemistry) of semi-volatile species represented with the basis-set framework. Aging of wood-smoke OA made created a much more oxygenated aerosol and formed material spectrally similar to oxygenated OA found widely in the atmosphere. The oxygenated aerosol is also similar that formed with similar experiments conducted with diesel engine emissions. Therefore, aging of emissions from diverse sources may produce chemically similar OA, complicating the establishment of robust source-receptor relationships.

Partition-based discrete-time quantum walks

NASA Astrophysics Data System (ADS)

Konno, Norio; Portugal, Renato; Sato, Iwao; Segawa, Etsuo

2018-04-01

We introduce a family of discrete-time quantum walks, called two-partition model, based on two equivalence-class partitions of the computational basis, which establish the notion of local dynamics. This family encompasses most versions of unitary discrete-time quantum walks driven by two local operators studied in literature, such as the coined model, Szegedy's model, and the 2-tessellable staggered model. We also analyze the connection of those models with the two-step coined model, which is driven by the square of the evolution operator of the standard discrete-time coined walk. We prove formally that the two-step coined model, an extension of Szegedy model for multigraphs, and the two-tessellable staggered model are unitarily equivalent. Then, selecting one specific model among those families is a matter of taste not generality.

From r-spin intersection numbers to Hodge integrals

NASA Astrophysics Data System (ADS)

Ding, Xiang-Mao; Li, Yuping; Meng, Lingxian

2016-01-01

Generalized Kontsevich Matrix Model (GKMM) with a certain given potential is the partition function of r-spin intersection numbers. We represent this GKMM in terms of fermions and expand it in terms of the Schur polynomials by boson-fermion correspondence, and link it with a Hurwitz partition function and a Hodge partition by operators in a widehat{GL}(∞) group. Then, from a W 1+∞ constraint of the partition function of r-spin intersection numbers, we get a W 1+∞ constraint for the Hodge partition function. The W 1+∞ constraint completely determines the Schur polynomials expansion of the Hodge partition function.

Multicomponent phase-field model for extremely large partition coefficients

DOE Office of Scientific and Technical Information (OSTI.GOV)

Welland, Michael J.; Wolf, Dieter; Guyer, Jonathan E.

2014-01-01

We develop a multicomponent phase-field model specially formulated to robustly simulate concentration variations from molar to atomic magnitudes across an interlace, i.e., partition coefficients in excess of 10±23 such as may be the case with species which are predominant in one phase and insoluble in the other. Substitutional interdiffusion on a normal lattice and concurrent interstitial diffusion are included. The composition in the interlace follows the approach of Kim. Kim, and Suzuki [Phys. Rev. E 60, 7186 (1999)] and is compared to that of Wheeler, Boettinger, and McFadden [Phys. Rev. A 45, 7424 (1992)] in the context of large partitioning.more » The model successfully reproduces analytical solutions for binary diffusion couples and solute trapping for the demonstrated cases of extremely large partitioning.« less

A Layer Model of Ethanol Partitioning into Lipid Membranes

PubMed Central

Nizza, David T.; Gawrisch, Klaus

2013-01-01

The effect of membrane composition on ethanol partitioning into lipid bilayers was assessed by headspace gas chromatography. A series of model membranes with different compositions have been investigated. Membranes were exposed to a physiological ethanol concentration of 20 mmol/l. The concentration of membranes was 20 wt% which roughly corresponds to values found in tissue. Partitioning depended on the chemical nature of polar groups at the lipid-water interface. Compared to phosphatidylcholine, lipids with headgroups containing phosphatidylglycerol, phosphatidylserine, and sphingomyelin showed enhanced partitioning while headgroups containing phosphatidylethanolamine resulted in a lower partition coefficient. The molar partition coefficient was independent of a membrane’s hydrophobic volume. This observation is in agreement with our previously published NMR results which showed that ethanol resides almost exclusively within the membrane-water interface. At an ethanol concentration of 20 mmol/l in water, ethanol concentrations at the lipid/water interface are in the range from 30 – 15 mmol/l, corresponding to one ethanol molecule per 100–200 lipids. PMID:19592710

A layer model of ethanol partitioning into lipid membranes.

PubMed

Nizza, David T; Gawrisch, Klaus

2009-06-01

The effect of membrane composition on ethanol partitioning into lipid bilayers was assessed by headspace gas chromatography. A series of model membranes with different compositions have been investigated. Membranes were exposed to a physiological ethanol concentration of 20 mmol/l. The concentration of membranes was 20 wt% which roughly corresponds to values found in tissue. Partitioning depended on the chemical nature of polar groups at the lipid/water interface. Compared to phosphatidylcholine, lipids with headgroups containing phosphatidylglycerol, phosphatidylserine, and sphingomyelin showed enhanced partitioning while headgroups containing phosphatidylethanolamine resulted in a lower partition coefficient. The molar partition coefficient was independent of a membrane's hydrophobic volume. This observation is in agreement with our previously published NMR results which showed that ethanol resides almost exclusively within the membrane/water interface. At an ethanol concentration of 20 mmol/l in water, ethanol concentrations at the lipid/water interface are in the range from 30-15 mmol/l, corresponding to one ethanol molecule per 100-200 lipids.

A Measurement and Modeling Study of Hair Partition of Neutral, Cationic, and Anionic Chemicals.

PubMed

Li, Lingyi; Yang, Senpei; Chen, Tao; Han, Lujia; Lian, Guoping

2018-04-01

Various neutral, cationic, and anionic chemicals contained in hair care products can be absorbed into hair fiber to modulate physicochemical properties such as color, strength, style, and volume. For environmental safety, there is also an interest in understanding hair absorption to wide chemical pollutants. There have been very limited studies on the absorption properties of chemicals into hair. Here, an experimental and modeling study has been carried out for the hair-water partition of a range of neutral, cationic, and anionic chemicals at different pH. The data showed that hair-water partition not only depends on the hydrophobicity of the chemical but also the pH. The partition of cationic chemicals to hair increased with pH, and this is due to their electrostatic interaction with hair increased from repulsion to attraction. For anionic chemicals, their hair-water partition coefficients decreased with increasing pH due to their electrostatic interaction with hair decreased from attraction to repulsion. Increase in pH did not change the partition of neutral chemicals significantly. Based on the new physicochemical insight of the pH effect on hair-water partition, a new quantitative structure property relationship model has been proposed, taking into account of both the hydrophobic interaction and electrostatic interaction of chemical with hair fiber. Copyright © 2018 American Pharmacists Association®. Published by Elsevier Inc. All rights reserved.

Non-steady state partitioning of dry cleaning surfactants between tetrachloroethylene (PCE) and water in porous media.

PubMed

Hoggan, James L; Bae, Keonbeom; Kibbey, Tohren C G

2007-08-15

Trapped organic solvents, in both the vadose zone and below the water table, are frequent sources of environmental contamination. A common source of organic solvent contamination is spills, leaks, and improper solvent disposal associated with dry cleaning processes. Dry cleaning solvents, such as tetrachloroethylene (PCE), are typically enhanced with the addition of surfactants to improve cleaning performance. The objective of this work was to examine the partitioning behavior of surfactants from PCE in contact with water. The relative rates of surfactants partitioning and PCE dissolution are important for modeling the behavior of waste PCE in the subsurface, in that they influence the interfacial tension of the PCE, and how (or if) interfacial tension changes over time in the subsurface. The work described here uses a flow-through system to examine simultaneous partitioning and PCE dissolution in a porous medium. Results indicate that both nonylphenol ethoxylate nonionic surfactants and a sulfosuccinate anionic surfactant partition out of residual PCE much more rapidly than the PCE dissolves, suggesting that in many cases interfacial tension changes caused by partitioning may influence infiltration and distribution of PCE in the subsurface. Non-steady-state partitioning is found to be well-described by a linear driving force model incorporating measured surfactant partition coefficients.

Models for liquid-liquid partition in the system dimethyl sulfoxide-organic solvent and their use for estimating descriptors for organic compounds.

PubMed

Karunasekara, Thushara; Poole, Colin F

2011-07-15

Partition coefficients for varied compounds were determined for the organic solvent-dimethyl sulfoxide biphasic partition system where the organic solvent is n-heptane or isopentyl ether. These partition coefficient databases are analyzed using the solvation parameter model facilitating a quantitative comparison of the dimethyl sulfoxide-based partition systems with other totally organic partition systems. Dimethyl sulfoxide is a moderately cohesive solvent, reasonably dipolar/polarizable and strongly hydrogen-bond basic. Although generally considered to be non-hydrogen-bond acidic, analysis of the partition coefficient database strongly supports reclassification as a weak hydrogen-bond acid in agreement with recent literature. The system constants for the n-heptane-dimethyl sulfoxide biphasic system provide an explanation of the mechanism for the selective isolation of polycyclic aromatic compounds from mixtures containing low-polarity hydrocarbons based on the capability of the polar interactions (dipolarity/polarizability and hydrogen-bonding) to overcome the opposing cohesive forces in dimethyl sulfoxide that are absent for the interactions with hydrocarbons of low polarity. In addition, dimethyl sulfoxide-organic solvent systems afford a complementary approach to other totally organic biphasic partition systems for descriptor measurements of compounds virtually insoluble in water. Copyright © 2011 Elsevier B.V. All rights reserved.

Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models

DOE Office of Scientific and Technical Information (OSTI.GOV)

You, Zhi-Qiang; Herbert, John M., E-mail: herbert@chemistry.ohio-state.edu; Mewes, Jan-Michael

2015-11-28

The Marcus and Pekar partitions are common, alternative models to describe the non-equilibrium dielectric polarization response that accompanies instantaneous perturbation of a solute embedded in a dielectric continuum. Examples of such a perturbation include vertical electronic excitation and vertical ionization of a solution-phase molecule. Here, we provide a general derivation of the accompanying polarization response, for a quantum-mechanical solute described within the framework of a polarizable continuum model (PCM) of electrostatic solvation. Although the non-equilibrium free energy is formally equivalent within the two partitions, albeit partitioned differently into “fast” versus “slow” polarization contributions, discretization of the PCM integral equations failsmore » to preserve certain symmetries contained in these equations (except in the case of the conductor-like models or when the solute cavity is spherical), leading to alternative, non-equivalent matrix equations. Unlike the total equilibrium solvation energy, however, which can differ dramatically between different formulations, we demonstrate that the equivalence of the Marcus and Pekar partitions for the non-equilibrium solvation correction is preserved to high accuracy. Differences in vertical excitation and ionization energies are <0.2 eV (and often <0.01 eV), even for systems specifically selected to afford a large polarization response. Numerical results therefore support the interchangeability of the Marcus and Pekar partitions, but also caution against relying too much on the fast PCM charges for interpretive value, as these charges differ greatly between the two partitions, especially in polar solvents.« less

The Influence of Oxygen and Sulfur on Uranium Partitioning Into the Core

NASA Astrophysics Data System (ADS)

Moore, R. D., Jr.; Van Orman, J. A.; Hauck, S. A., II

2017-12-01

Uranium, along with K and Th, may provide substantial long-term heating in planetary cores, depending on the magnitude of their partitioning into the metal during differentiation. In general, non-metallic light elements are known to have a large influence on the partitioning of trace elements, and the presence of sulfur is known to enhance the partitioning of uranium into the metal. Data from the steelmaking literature indicate that oxygen also enhances the solubility of oxygen in liquid iron alloys. Here we present experimental data on the partitioning of U between immiscible liquids in the Fe-S-O system, and use these data along with published metal-silicate partitioning data to calibrate a quantitative activity model for U in the metal. We also determined partition coefficients for Th, K, Nb, Nd, Sm, and Yb, but were unable to fully constrain activity models for these elements with available data. A Monte Carlo fitting routine was used to calculate U-S, U-O, and U-S-O interaction coefficients, and their associated uncertainties. We find that the combined interaction of uranium with sulfur and oxygen is predominant, with S and O together enhancing the solubility of uranium to a far greater degree than either element in isolation. This suggests that uranium complexes with sulfite or sulfate species in the metal. For a model Mars core composition containing 14 at% S and 5 at% O, the metal/silicate partition coefficient for U is predicted to be an order of magnitude larger than for a pure Fe-Ni core.

Evaluation of Pharmacokinetic Assumptions Using a 443 ...

EPA Pesticide Factsheets

With the increasing availability of high-throughput and in vitro data for untested chemicals, there is a need for pharmacokinetic (PK) models for in vitro to in vivo extrapolation (IVIVE). Though some PBPK models have been created for individual compounds using in vivo data, we are now able to rapidly parameterize generic PBPK models using in vitro data to allow IVIVE for chemicals tested for bioactivity via high-throughput screening. However, these new models are expected to have limited accuracy due to their simplicity and generalization of assumptions. We evaluated the assumptions and performance of a generic PBPK model (R package “httk”) parameterized by a library of in vitro PK data for 443 chemicals. We evaluate and calibrate Schmitt’s method by comparing the predicted volume of distribution (Vd) and tissue partition coefficients to in vivo measurements. The partition coefficients are initially over predicted, likely due to overestimation of partitioning into phospholipids in tissues and the lack of lipid partitioning in the in vitro measurements of the fraction unbound in plasma. Correcting for phospholipids and plasma binding improved the predictive ability (R2 to 0.52 for partition coefficients and 0.32 for Vd). We lacked enough data to evaluate the accuracy of changing the model structure to include tissue blood volumes and/or separate compartments for richly/poorly perfused tissues, therefore we evaluated the impact of these changes on model

Interactions among resource partitioning, sampling effect, and facilitation on the biodiversity effect: a modeling approach.

PubMed

Flombaum, Pedro; Sala, Osvaldo E; Rastetter, Edward B

2014-02-01

Resource partitioning, facilitation, and sampling effect are the three mechanisms behind the biodiversity effect, which is depicted usually as the effect of plant-species richness on aboveground net primary production. These mechanisms operate simultaneously but their relative importance and interactions are difficult to unravel experimentally. Thus, niche differentiation and facilitation have been lumped together and separated from the sampling effect. Here, we propose three hypotheses about interactions among the three mechanisms and test them using a simulation model. The model simulated water movement through soil and vegetation, and net primary production mimicking the Patagonian steppe. Using the model, we created grass and shrub monocultures and mixtures, controlled root overlap and grass water-use efficiency (WUE) to simulate gradients of biodiversity, resource partitioning and facilitation. The presence of shrubs facilitated grass growth by increasing its WUE and in turn increased the sampling effect, whereas root overlap (resource partitioning) had, on average, no effect on sampling effect. Interestingly, resource partitioning and facilitation interacted so the effect of facilitation on sampling effect decreased as resource partitioning increased. Sampling effect was enhanced by the difference between the two functional groups in their efficiency in using resources. Morphological and physiological differences make one group outperform the other; once these differences were established further differences did not enhance the sampling effect. In addition, grass WUE and root overlap positively influence the biodiversity effect but showed no interactions.

AN INTEGRATED APPROACH TO CHARACTERIZING BYPASSED OIL IN HETEROGENEOUS AND FRACTURED RESERVOIRS USING PARTITIONING TRACERS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Akhil Datta-Gupta

2003-08-01

We explore the use of efficient streamline-based simulation approaches for modeling partitioning interwell tracer tests in hydrocarbon reservoirs. Specifically, we utilize the unique features of streamline models to develop an efficient approach for interpretation and history matching of field tracer response. A critical aspect here is the underdetermined and highly ill-posed nature of the associated inverse problems. We have adopted an integrated approach whereby we combine data from multiple sources to minimize the uncertainty and non-uniqueness in the interpreted results. For partitioning interwell tracer tests, these are primarily the distribution of reservoir permeability and oil saturation distribution. A novel approachmore » to multiscale data integration using Markov Random Fields (MRF) has been developed to integrate static data sources from the reservoir such as core, well log and 3-D seismic data. We have also explored the use of a finite difference reservoir simulator, UTCHEM, for field-scale design and optimization of partitioning interwell tracer tests. The finite-difference model allows us to include detailed physics associated with reactive tracer transport, particularly those related with transverse and cross-streamline mechanisms. We have investigated the potential use of downhole tracer samplers and also the use of natural tracers for the design of partitioning tracer tests. Finally, the behavior of partitioning tracer tests in fractured reservoirs is investigated using a dual-porosity finite-difference model.« less

Accounting for water levels and black carbon-inclusive sediment-water partitioning of organochlorines in Lesser Himalaya, Pakistan using two-carbon model.

PubMed

Ali, Usman; Sweetman, Andrew James; Jones, Kevin C; Malik, Riffat Naseem

2018-06-18

This study was designed to monitor organochlorine pesticides (OCPs) and polychlorinated biphenyls (PCBs) in riverine water of Lesser Himalaya along the altitude. Further, the sediment-water partitioning employing organic carbon and black carbon models were assessed. Results revealed higher water levels of organochlorine pesticides (0.07-41.4 ng L -1 ) and polychlorinated biphenyls (0.671-84.5 ng L -1 ) in Lesser Himalayan Region (LHR) of Pakistan. Spatially, elevated levels were observed in the altitudinal zone (737-975 masl) which is influenced by anthropogenic and industrial activities. Sediment-water partitioning of OCPs and PCBs were deduced using field data by employing one-carbon (f OC K OC ) and two-carbon Freundlich models (f OC K OC + f BC K BC C W nF-1 ). Results suggested improved measured vs predicted model concentrations when black carbon was induced in the model and suggested adsorption to be the dominant mechanism in phase partitioning of organochlorines in LHR.

Sound transmission through lightweight double-leaf partitions: theoretical modelling

NASA Astrophysics Data System (ADS)

Wang, J.; Lu, T. J.; Woodhouse, J.; Langley, R. S.; Evans, J.

2005-09-01

This paper presents theoretical modelling of the sound transmission loss through double-leaf lightweight partitions stiffened with periodically placed studs. First, by assuming that the effect of the studs can be replaced with elastic springs uniformly distributed between the sheathing panels, a simple smeared model is established. Second, periodic structure theory is used to develop a more accurate model taking account of the discrete placing of the studs. Both models treat incident sound waves in the horizontal plane only, for simplicity. The predictions of the two models are compared, to reveal the physical mechanisms determining sound transmission. The smeared model predicts relatively simple behaviour, in which the only conspicuous features are associated with coincidence effects with the two types of structural wave allowed by the partition model, and internal resonances of the air between the panels. In the periodic model, many more features are evident, associated with the structure of pass- and stop-bands for structural waves in the partition. The models are used to explain the effects of incidence angle and of the various system parameters. The predictions are compared with existing test data for steel plates with wooden stiffeners, and good agreement is obtained.

Influential role of black carbon in the soil-air partitioning of polychlorinated biphenyls (PCBs) in the Indus River Basin, Pakistan.

PubMed

Ali, Usman; Syed, Jabir Hussain; Mahmood, Adeel; Li, Jun; Zhang, Gan; Jones, Kevin C; Malik, Riffat Naseem

2015-09-01

Levels of polychlorinated biphenyls (PCBs) were assessed in surface soils and passive air samples from the Indus River Basin, and the influential role of black carbon (BC) in the soil-air partitioning process was examined. ∑26-PCBs ranged between 0.002-3.03 pg m(-3) and 0.26-1.89 ng g(-1) for passive air and soil samples, respectively. Lower chlorinated (tri- and tetra-) PCBs were abundant in both air (83.9%) and soil (92.1%) samples. Soil-air partitioning of PCBs was investigated through octanol-air partition coefficients (KOA) and black carbon-air partition coefficients (KBC-A). The results of the paired-t test revealed that both models showed statistically significant agreement between measured and predicted model values for the PCB congeners. Ratios of fBCKBC-AδOCT/fOMKOA>5 explicitly suggested the influential role of black carbon in the retention and soil-air partitioning of PCBs. Lower chlorinated PCBs were strongly adsorbed and retained by black carbon during soil-air partitioning because of their dominance at the sampling sites and planarity effect. Copyright © 2015 Elsevier Ltd. All rights reserved.

A Robustness Testing Campaign for IMA-SP Partitioning Kernels

NASA Astrophysics Data System (ADS)

Grixti, Stephen; Lopez Trecastro, Jorge; Sammut, Nicholas; Zammit-Mangion, David

2015-09-01

With time and space partitioned architectures becoming increasingly appealing to the European space sector, the dependability of partitioning kernel technology is a key factor to its applicability in European Space Agency projects. This paper explores the potential of the data type fault model, which injects faults through the Application Program Interface, in partitioning kernel robustness testing. This fault injection methodology has been tailored to investigate its relevance in uncovering vulnerabilities within partitioning kernels and potentially contributing towards fault removal campaigns within this domain. This is demonstrated through a robustness testing case study of the XtratuM partitioning kernel for SPARC LEON3 processors. The robustness campaign exposed a number of vulnerabilities in XtratuM, exhibiting the potential benefits of using such a methodology for the robustness assessment of partitioning kernels.

Empirical Bayes Approaches to Multivariate Fuzzy Partitions.

ERIC Educational Resources Information Center

Woodbury, Max A.; Manton, Kenneth G.

1991-01-01

An empirical Bayes-maximum likelihood estimation procedure is presented for the application of fuzzy partition models in describing high dimensional discrete response data. The model describes individuals in terms of partial membership in multiple latent categories that represent bounded discrete spaces. (SLD)

Enhanced isoprenoid production from xylose by engineered Saccharomyces cerevisiae.

PubMed

Kwak, Suryang; Kim, Soo Rin; Xu, Haiqing; Zhang, Guo-Chang; Lane, Stephan; Kim, Heejin; Jin, Yong-Su

2017-11-01

Saccharomyces cerevisiae has limited capabilities for producing fuels and chemicals derived from acetyl-CoA, such as isoprenoids, due to a rigid flux partition toward ethanol during glucose metabolism. Despite numerous efforts, xylose fermentation by engineered yeast harboring heterologous xylose metabolic pathways was not as efficient as glucose fermentation for producing ethanol. Therefore, we hypothesized that xylose metabolism by engineered yeast might be a better fit for producing non-ethanol metabolites. We indeed found that engineered S. cerevisiae on xylose showed higher expression levels of the enzymes involved in ethanol assimilation and cytosolic acetyl-CoA synthesis than on glucose. When genetic perturbations necessary for overproducing squalene and amorphadiene were introduced into engineered S. cerevisiae capable of fermenting xylose, we observed higher titers and yields of isoprenoids under xylose than glucose conditions. Specifically, co-overexpression of a truncated HMG1 (tHMG1) and ERG10 led to substantially higher squalene accumulation under xylose than glucose conditions. In contrast to glucose utilization producing massive amounts of ethanol regardless of aeration, xylose utilization allowed much less amounts of ethanol accumulation, indicating ethanol is simultaneously re-assimilated with xylose consumption and utilized for the biosynthesis of cytosolic acetyl-CoA. In addition, xylose utilization by engineered yeast with overexpression of tHMG1, ERG10, and ADS coding for amorphadiene synthase, and the down-regulation of ERG9 resulted in enhanced amorphadiene production as compared to glucose utilization. These results suggest that the problem of the rigid flux partition toward ethanol production in yeast during the production of isoprenoids and other acetyl-CoA derived chemicals can be bypassed by using xylose instead of glucose as a carbon source. Biotechnol. Bioeng. 2017;114: 2581-2591. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Platinum Partitioning at Low Oxygen Fugacity: Implications for Core Formation Processes

NASA Technical Reports Server (NTRS)

Medard, E.; Martin, A. M.; Righter, K.; Lanziroti, A.; Newville, M.

2016-01-01

Highly siderophile elements (HSE = Au, Re, and the Pt-group elements) are tracers of silicate / metal interactions during planetary processes. Since most core-formation models involve some state of equilibrium between liquid silicate and liquid metal, understanding the partioning of highly siderophile elements (HSE) between silicate and metallic melts is a key issue for models of core / mantle equilibria and for core formation scenarios. However, partitioning models for HSE are still inaccurate due to the lack of sufficient experimental constraints to describe the variations of partitioning with key variable like temperature, pressure, and oxygen fugacity. In this abstract, we describe a self-consistent set of experiments aimed at determining the valence of platinum, one of the HSE, in silicate melts. This is a key information required to parameterize the evolution of platinum partitioning with oxygen fugacity.

[On the partition of acupuncture academic schools].

PubMed

Yang, Pengyan; Luo, Xi; Xia, Youbing

2016-05-01

Nowadays extensive attention has been paid on the research of acupuncture academic schools, however, a widely accepted method of partition of acupuncture academic schools is still in need. In this paper, the methods of partition of acupuncture academic schools in the history have been arranged, and three typical methods of"partition of five schools" "partition of eighteen schools" and "two-stage based partition" are summarized. After adeep analysis on the disadvantages and advantages of these three methods, a new method of partition of acupuncture academic schools that is called "three-stage based partition" is proposed. In this method, after the overall acupuncture academic schools are divided into an ancient stage, a modern stage and a contemporary stage, each schoolis divided into its sub-school category. It is believed that this method of partition can remedy the weaknesses ofcurrent methods, but also explore a new model of inheritance and development under a different aspect through thedifferentiation and interaction of acupuncture academic schools at three stages.

Boundary perimeter Bethe ansatz

NASA Astrophysics Data System (ADS)

Frassek, Rouven

2017-06-01

We study the partition function of the six-vertex model in the rational limit on arbitrary Baxter lattices with reflecting boundary. Every such lattice is interpreted as an invariant of the twisted Yangian. This identification allows us to relate the partition function of the vertex model to the Bethe wave function of an open spin chain. We obtain the partition function in terms of creation operators on a reference state from the algebraic Bethe ansatz and as a sum of permutations and reflections from the coordinate Bethe ansatz.

Investigation of migrant-polymer interaction in pharmaceutical packaging material using the linear interaction energy algorithm.

PubMed

Feenstra, Peter; Brunsteiner, Michael; Khinast, Johannes

2014-10-01

The interaction between drug products and polymeric packaging materials is an important topic in the pharmaceutical industry and often associated with high costs because of the required elaborative interaction studies. Therefore, a theoretical prediction of such interactions would be beneficial. Often, material parameters such as the octanol water partition coefficient are used to predict the partitioning of migrant molecules between a solvent and a polymeric packaging material. Here, we present the investigation of the partitioning of various migrant molecules between polymers and solvents using molecular dynamics simulations for the calculation of interaction energies. Our results show that the use of a model for the interaction between the migrant and the polymer at atomistic detail can yield significantly better results when predicting the polymer solvent partitioning than a model based on the octanol water partition coefficient. © 2014 Wiley Periodicals, Inc. and the American Pharmacists Association.

An in-premise model for Legionella exposure during showering events.

PubMed

Schoen, Mary E; Ashbolt, Nicholas J

2011-11-15

An exposure model was constructed to predict the critical Legionella densities in an engineered water system that result in infection from inhalation of aerosols containing the pathogen while showering. The model predicted the Legionella densities in the shower air, water and in-premise plumbing biofilm that might result in a deposited dose of Legionella in the alveolar region of the lungs associated with infection for a routine showering event. Processes modeled included the detachment of biofilm-associated Legionella from the in-premise plumbing biofilm during a showering event, the partitioning of the pathogen from the shower water to the air, and the inhalation and deposition of particles in the lungs. The range of predicted critical Legionella densities in the air and water was compared to the available literature. The predictions were generally within the limited set of observations for air and water, with the exception of Legionella density within in-premise plumbing biofilms, for which there remains a lack of observations for comparison. Sensitivity analysis of the predicted results to possible changes in the uncertain input parameters identified the target deposited dose associated with infections, the pathogen air-water partitioning coefficient, and the quantity of detached biofilm from in-premise pluming surfaces as important parameters for additional data collection. In addition, the critical density of free-living protozoan hosts in the biofilm required to propagate the infectious Legionella was estimated. Together, this evidence can help to identify critical conditions that might lead to infection derived from pathogens within the biofilms of any plumbing system from which humans may be exposed to aerosols. Published by Elsevier Ltd.

Research on Crack Formation in Gypsum Partitions with Doorway by Means of FEM and Fracture Mechanics

NASA Astrophysics Data System (ADS)

Kania, Tomasz; Stawiski, Bohdan

2017-10-01

Cracking damage in non-loadbearing internal partition walls is a serious problem that frequently occurs in new buildings within the short term after putting them into service or even before completion of construction. Damage in partition walls is sometimes so great that they cannot be accepted by their occupiers. This problem was illustrated by the example of damage in a gypsum partition wall with doorway attributed to deflection of the slabs beneath and above it. In searching for the deflection which causes damage in masonry walls, fracture mechanics applied to the Finite Element Method (FEM) have been used. For a description of gypsum behaviour, the smeared cracking material model has been selected, where stresses are transferred across the narrowly opened crack until its width reaches the ultimate value. Cracks in the Finite Element models overlapped the real damage observed in the buildings. In order to avoid cracks under the deflection of large floor slabs, the model of a wall with reinforcement in the doorstep zone and a 40 mm thick elastic junction between the partition and ceiling has been analysed.

Evaluation on subcellular partitioning and biodynamics of pulse copper toxicity in tilapia reveals impacts of a major environmental disturbance.

PubMed

Ju, Yun-Ru; Yang, Ying-Fei; Tsai, Jeng-Wei; Cheng, Yi-Hsien; Chen, Wei-Yu; Liao, Chung-Min

2017-07-01

Fluctuation exposure of trace metal copper (Cu) is ubiquitous in aquatic environments. The purpose of this study was to investigate the impacts of chronically pulsed exposure on biodynamics and subcellular partitioning of Cu in freshwater tilapia (Oreochromis mossambicus). Long-term 28-day pulsed Cu exposure experiments were performed to explore subcellular partitioning and toxicokinetics/toxicodynamics of Cu in tilapia. Subcellular partitioning linking with a metal influx scheme was used to estimate detoxification and elimination rates. A biotic ligand model-based damage assessment model was used to take into account environmental effects and biological mechanisms of Cu toxicity. We demonstrated that the probability causing 50% of susceptibility risk in response to pulse Cu exposure in generic Taiwan aquaculture ponds was ~33% of Cu in adverse physiologically associated, metabolically active pool, implicating no significant susceptibility risk for tilapia. We suggest that our integrated ecotoxicological models linking chronic exposure measurements with subcellular partitioning can facilitate a risk assessment framework that provides a predictive tool for preventive susceptibility reduction strategies for freshwater fish exposed to pulse metal stressors.

Formal Verification of the Runway Safety Monitor

NASA Technical Reports Server (NTRS)

Siminiceanu, Radu; Ciardo, Gianfranco

2006-01-01

The Runway Safety Monitor (RSM) designed by Lockheed Martin is part of NASA's effort to reduce runway accidents. We developed a Petri net model of the RSM protocol and used the model checking functions of our tool SMART to investigate a number of safety properties in RSM. To mitigate the impact of state-space explosion, we built a highly discretized model of the system, obtained by partitioning the monitored runway zone into a grid of smaller volumes and by considering scenarios involving only two aircraft. The model also assumes that there are no communication failures, such as bad input from radar or lack of incoming data, thus it relies on a consistent view of reality by all participants. In spite of these simplifications, we were able to expose potential problems in the RSM conceptual design. Our findings were forwarded to the design engineers, who undertook corrective action. Additionally, the results stress the efficiency attained by the new model checking algorithms implemented in SMART, and demonstrate their applicability to real-world systems.

Transverse limited phase space model with Glauber geometry for high-energy nucleus-nucleus collisions

NASA Astrophysics Data System (ADS)

Huang, Ding Wei; Yen, Edward

1989-08-01

We propose a detailed model, combining the concepts from a partition temperature model and wounded nucleon model, to describe high-energy nucleus-nucleus collisions. One partition temperature is associated with collisions at a fixed wounded nucleon number. The (pseudo-) rapidity distributions are calculated and compared with experimental data. Predictions at higher energy are also presented.

Weak-value amplification and optimal parameter estimation in the presence of correlated noise

NASA Astrophysics Data System (ADS)

Sinclair, Josiah; Hallaji, Matin; Steinberg, Aephraim M.; Tollaksen, Jeff; Jordan, Andrew N.

2017-11-01

We analytically and numerically investigate the performance of weak-value amplification (WVA) and related parameter estimation methods in the presence of temporally correlated noise. WVA is a special instance of a general measurement strategy that involves sorting data into separate subsets based on the outcome of a second "partitioning" measurement. Using a simplified correlated noise model that can be analyzed exactly together with optimal statistical estimators, we compare WVA to a conventional measurement method. We find that WVA indeed yields a much lower variance of the parameter of interest than the conventional technique does, optimized in the absence of any partitioning measurements. In contrast, a statistically optimal analysis that employs partitioning measurements, incorporating all partitioned results and their known correlations, is found to yield an improvement—typically slight—over the noise reduction achieved by WVA. This result occurs because the simple WVA technique is not tailored to any specific noise environment and therefore does not make use of correlations between the different partitions. We also compare WVA to traditional background subtraction, a familiar technique where measurement outcomes are partitioned to eliminate unknown offsets or errors in calibration. Surprisingly, for the cases we consider, background subtraction turns out to be a special case of the optimal partitioning approach, possessing a similar typically slight advantage over WVA. These results give deeper insight into the role of partitioning measurements (with or without postselection) in enhancing measurement precision, which some have found puzzling. They also resolve previously made conflicting claims about the usefulness of weak-value amplification to precision measurement in the presence of correlated noise. We finish by presenting numerical results to model a more realistic laboratory situation of time-decaying correlations, showing that our conclusions hold for a wide range of statistical models.

Experimental Partitioning of Chalcophile Elements between Mantle Silicate Minerals and Basaltic Melt at High Pressures and Temperatures - Implications for Sulfur Geochemistry of Mantle and Crust

NASA Astrophysics Data System (ADS)

Dasgupta, R.; Jego, S.; Ding, S.; Li, Y.; Lee, C. T.

2015-12-01

The behavior of chalcophile elements during mantle melting, melt extraction, and basalt differentiation is critical for formation of ore deposits and geochemical model and evolution of crust-mantle system. While chalcophile elements are strongly partitioned into sulfides, their behavior with different extent of melting, in particular, in the absence of sulfides, can only be modeled with complete knowledge of the partitioning behavior of these elements between dominant mantle minerals and basaltic melt with or without dissolved sulfide (S2-). However, experimental data on mineral-melt partitioning are lacking for many chalcophile elements. Crystallization experiments were conducted at 3 GPa and 1450-1600 °C using a piston cylinder and synthetic silicate melt compositions similar to low-degree partial melt of peridotite. Starting silicate mixes doped with 100-300 ppm of each of various chalcophile elements were loaded into Pt/graphite double capsules. To test the effect of dissolved sulfur in silicate melt on mineral-melt partitioning of chalcophile elements, experiments were conducted on both sulfur-free and sulfur-bearing (1100-1400 ppm S in melt) systems. Experimental phases were analyzed by EPMA (for major elements and S) and LA-ICP-MS (for trace elements). All experiments produced an assemblage of cpx + melt ± garnet ± olivine ± spinel and yielded new partition coefficients (D) for Sn, Zn, Mo, Sb, Bi, Pb, and Se for cpx/melt, olivine/melt, and garnet/melt pairs. Derived Ds (mineral/basalt) reveal little effect of S2- in the melt on mineral-melt partition coefficients of the measured chalcophile elements, with Ds for Zn, Mo, Bi, Pb decreasing by less than a factor of 2 from S-free to S-bearing melt systems or remaining similar, within error, between S-free and S-bearing melt systems. By combining our data with existing partitioning data between sulfide phases and silicate melt we model the fractionation of these elements during mantle melting and basalt crystallization. The model results are compared with the chalcophile element abundance in oceanic basalts. We will discuss the implications of our new partitioning data and model results on sulfur and chalcophile element geochemistry of mantle source regions of ocean floor basalts and the fate of sulfides during mantle melting.

A Bayesian partition modelling approach to resolve spatial variability in climate records from borehole temperature inversion

NASA Astrophysics Data System (ADS)

Hopcroft, Peter O.; Gallagher, Kerry; Pain, Christopher C.

2009-08-01

Collections of suitably chosen borehole profiles can be used to infer large-scale trends in ground-surface temperature (GST) histories for the past few hundred years. These reconstructions are based on a large database of carefully selected borehole temperature measurements from around the globe. Since non-climatic thermal influences are difficult to identify, representative temperature histories are derived by averaging individual reconstructions to minimize the influence of these perturbing factors. This may lead to three potentially important drawbacks: the net signal of non-climatic factors may not be zero, meaning that the average does not reflect the best estimate of past climate; the averaging over large areas restricts the useful amount of more local climate change information available; and the inversion methods used to reconstruct the past temperatures at each site must be mathematically identical and are therefore not necessarily best suited to all data sets. In this work, we avoid these issues by using a Bayesian partition model (BPM), which is computed using a trans-dimensional form of a Markov chain Monte Carlo algorithm. This then allows the number and spatial distribution of different GST histories to be inferred from a given set of borehole data by partitioning the geographical area into discrete partitions. Profiles that are heavily influenced by non-climatic factors will be partitioned separately. Conversely, profiles with climatic information, which is consistent with neighbouring profiles, will then be inferred to lie in the same partition. The geographical extent of these partitions then leads to information on the regional extent of the climatic signal. In this study, three case studies are described using synthetic and real data. The first demonstrates that the Bayesian partition model method is able to correctly partition a suite of synthetic profiles according to the inferred GST history. In the second, more realistic case, a series of temperature profiles are calculated using surface air temperatures of a global climate model simulation. In the final case, 23 real boreholes from the United Kingdom, previously used for climatic reconstructions, are examined and the results compared with a local instrumental temperature series and the previous estimate derived from the same borehole data. The results indicate that the majority (17) of the 23 boreholes are unsuitable for climatic reconstruction purposes, at least without including other thermal processes in the forward model.

Short-term carbon partitioning fertilizer responses vary among two full-sib loblolly pine clones

Treesearch

Jeremy P. Stovall; John R. Seiler; Thomas R. Fox

2012-01-01

We investigated the effects of fertilizer application on the partitioning of gross primary productivity (GPP) between contrasting full-sib clones of Pinus taeda (L.). Our objective was to determine if fertilizer growth responses resulted from similar short-term changes to partitioning. A modeling approach incorporating respiratory carbon (C) fluxes,...

Community Detection in Signed Networks: the Role of Negative ties in Different Scales

PubMed Central

Esmailian, Pouya; Jalili, Mahdi

2015-01-01

Extracting community structure of complex network systems has many applications from engineering to biology and social sciences. There exist many algorithms to discover community structure of networks. However, it has been significantly under-explored for networks with positive and negative links as compared to unsigned ones. Trying to fill this gap, we measured the quality of partitions by introducing a Map Equation for signed networks. It is based on the assumption that negative relations weaken positive flow from a node towards a community, and thus, external (internal) negative ties increase the probability of staying inside (escaping from) a community. We further extended the Constant Potts Model, providing a map spectrum for signed networks. Accordingly, a partition is selected through balancing between abridgment and expatiation of a signed network. Most importantly, multi-scale spectrum of signed networks revealed how informative are negative ties in different scales, and quantified the topological placement of negative ties between dense positive ones. Moreover, an inconsistency was found in the signed Modularity: as the number of negative ties increases, the density of positive ties is neglected more. These results shed lights on the community structure of signed networks. PMID:26395815

The utilization of brick walls for resisting earthquake in building technology

NASA Astrophysics Data System (ADS)

Tarigan, J.; Benedicta, C.

2018-03-01

Many structures in Indonesia use reinforced concrete frames with brick walls as their infill. Commonly, the engineers consider brick walls as the partitions and count them as the non-structural elements in the structure design. However, brick walls are capable of resisting earthquake by yielding high stiffness to the structure in case the brick walls are integrated well with the frames. It will reduce the non-structural destructions that happen to structures which is one of the most frequently impacts in the earthquake. This paper will take the effects of applying brick walls as the structural elements up by comparing it with the structure using brick walls as the partitions. The modeling of the brick walls uses the equivalent spectrum method meanwhile the seismic analysis uses the respon spectrum method. The utilization of brick walls can cause the decrement of the natural period to 42%. It also reduce the structure displacements to 53% in X-direction and 67% in Y-direction and the story drifts to 57% in X-direction and 71% in Y-direction. Otherwise, it causes the increment of the base shear only up to 3% in X-direction and 7% in Y-direction.

Discovering Link Communities in Complex Networks by an Integer Programming Model and a Genetic Algorithm

PubMed Central

Li, Zhenping; Zhang, Xiang-Sun; Wang, Rui-Sheng; Liu, Hongwei; Zhang, Shihua

2013-01-01

Identification of communities in complex networks is an important topic and issue in many fields such as sociology, biology, and computer science. Communities are often defined as groups of related nodes or links that correspond to functional subunits in the corresponding complex systems. While most conventional approaches have focused on discovering communities of nodes, some recent studies start partitioning links to find overlapping communities straightforwardly. In this paper, we propose a new quantity function for link community identification in complex networks. Based on this quantity function we formulate the link community partition problem into an integer programming model which allows us to partition a complex network into overlapping communities. We further propose a genetic algorithm for link community detection which can partition a network into overlapping communities without knowing the number of communities. We test our model and algorithm on both artificial networks and real-world networks. The results demonstrate that the model and algorithm are efficient in detecting overlapping community structure in complex networks. PMID:24386268

Two-lattice models of trace element behavior: A response

NASA Astrophysics Data System (ADS)

Ellison, Adam J. G.; Hess, Paul C.

1990-08-01

Two-lattice melt components of Bottinga and Weill (1972), Nielsen and Drake (1979), and Nielsen (1985) are applied to major and trace element partitioning between coexisting immiscible liquids studied by RYERSON and Hess (1978) and Watson (1976). The results show that (1) the set of components most successful in one system is not necessarily portable to another system; (2) solution non-ideality within a sublattice severely limits applicability of two-lattice models; (3) rigorous application of two-lattice melt components may yield effective partition coefficients for major element components with no physical interpretation; and (4) the distinction between network-forming and network-modifying components in the sense of the two-lattice models is not clear cut. The algebraic description of two-lattice models is such that they will most successfully limit the compositional dependence of major and trace element solution behavior when the effective partition coefficient of the component of interest is essentially the same as the bulk partition coefficient of all other components within its sublattice.

Live cell interferometry quantifies dynamics of biomass partitioning during cytokinesis.

PubMed

Zangle, Thomas A; Teitell, Michael A; Reed, Jason

2014-01-01

The equal partitioning of cell mass between daughters is the usual and expected outcome of cytokinesis for self-renewing cells. However, most studies of partitioning during cell division have focused on daughter cell shape symmetry or segregation of chromosomes. Here, we use live cell interferometry (LCI) to quantify the partitioning of daughter cell mass during and following cytokinesis. We use adherent and non-adherent mouse fibroblast and mouse and human lymphocyte cell lines as models and show that, on average, mass asymmetries present at the time of cleavage furrow formation persist through cytokinesis. The addition of multiple cytoskeleton-disrupting agents leads to increased asymmetry in mass partitioning which suggests the absence of active mass partitioning mechanisms after cleavage furrow positioning.

The iron-nickel-phosphorus system: Effects on the distribution of trace elements during the evolution of iron meteorites

NASA Astrophysics Data System (ADS)

Corrigan, Catherine M.; Chabot, Nancy L.; McCoy, Timothy J.; McDonough, William F.; Watson, Heather C.; Saslow, Sarah A.; Ash, Richard D.

2009-05-01

To better understand the partitioning behavior of elements during the formation and evolution of iron meteorites, two sets of experiments were conducted at 1 atm in the Fe-Ni-P system. The first set examined the effect of P on solid metal/liquid metal partitioning behavior of 22 elements, while the other set explored the effect of the crystal structures of body-centered cubic (α)- and face-centered cubic (γ)-solid Fe alloys on partitioning behavior. Overall, the effect of P on the partition coefficients for the majority of the elements was minimal. As, Au, Ga, Ge, Ir, Os, Pt, Re, and Sb showed slightly increasing partition coefficients with increasing P-content of the metallic liquid. Co, Cu, Pd, and Sn showed constant partition coefficients. Rh, Ru, W, and Mo showed phosphorophile (P-loving) tendencies. Parameterization models were applied to solid metal/liquid metal results for 12 elements. As, Au, Pt, and Re failed to match previous parameterization models, requiring the determination of separate parameters for the Fe-Ni-S and Fe-Ni-P systems. Experiments with coexisting α and γ Fe alloy solids produced partitioning ratios close to unity, indicating that an α versus γ Fe alloy crystal structure has only a minor influence on the partitioning behaviors of the trace element studied. A simple relationship between an element's natural crystal structure and its α/γ partitioning ratio was not observed. If an iron meteorite crystallizes from a single metallic liquid that contains both S and P, the effect of P on the distribution of elements between the crystallizing solids and the residual liquid will be minor in comparison to the effect of S. This indicates that to a first order, fractional crystallization models of the Fe-Ni-S-P system that do not take into account P are appropriate for interpreting the evolution of iron meteorites if the effects of S are appropriately included in the effort.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dunn, Darrell; Poinssot, Christophe; Begg, Bruce

Management of nuclear waste remains an important international topic that includes reprocessing of commercial nuclear fuel, waste-form design and development, storage and disposal packaging, the process of repository site selection, system design, and performance assessment. Requirements to manage and dispose of materials from the production of nuclear weapons, and the renewed interest in nuclear power, in particular through the Generation IV Forum and the Advanced Fuel Cycle Initiative, can be expected to increase the need for scientific advances in waste management. A broad range of scientific and engineering disciplines is necessary to provide safe and effective solutions and address complexmore » issues. This volume offers an interdisciplinary perspective on materials-related issues associated with nuclear waste management programs. Invited and contributed papers cover a wide range of topics including studies on: spent fuel; performance assessment and models; waste forms for low- and intermediate-level waste; ceramic and glass waste forms for plutonium and high-level waste; radionuclides; containers and engineered barriers; disposal environments and site characteristics; and partitioning and transmutation.« less

Life prediction technologies for aeronautical propulsion systems

NASA Technical Reports Server (NTRS)

Mcgaw, Michael A.

1987-01-01

Fatigue and fracture problems continue to occur in aeronautical gas turbine engines. Components whose useful life is limited by these failure modes include turbine hot-section blades, vanes and disks. Safety considerations dictate that catastrophic failures be avoided, while economic considerations dictate that noncatastrophic failures occur as infrequently as possible. The design decision is therefore in making the tradeoff between engine performance and durability. The NASA Lewis Research Center has contributed to the aeropropulsion industry in the areas of life prediction technology for 30 years, developing creep and fatigue life prediction methodologies for hot-section materials. Emphasis is placed on the development of methods capable of handling both thermal and mechanical fatigue under severe environments. Recent accomplishments include the development of more accurate creep-fatigue life prediction methods such as the total strain version of Lewis' Strainrange Partitioning (SRP) and the HOST-developed Cyclic Damage Accumulation (CDA) model. Other examples include the Double Damage Curve Approach (DDCA), which provides greatly improved accuracy for cumulative fatigue design rules.

MODFLOW-CDSS, a version of MODFLOW-2005 with modifications for Colorado Decision Support Systems

USGS Publications Warehouse

Banta, Edward R.

2011-01-01

MODFLOW-CDSS is a three-dimensional, finite-difference groundwater-flow model based on MODFLOW-2005, with two modifications. The first modification is the introduction of a Partition Stress Boundaries capability, which enables the user to partition a selected subset of MODFLOW's stress-boundary packages, with each partition defined by a separate input file. Volumetric water-budget components of each partition are tracked and listed separately in the volumetric water-budget tables. The second modification enables the user to specify that execution of a simulation should continue despite failure of the solver to satisfy convergence criteria. This modification is particularly intended to be used in conjunction with automated model-analysis software; its use is not recommended for other purposes.

The gas/particle partitioning of nitro- and oxy-polycyclic aromatic hydrocarbons in the atmosphere of northern China

NASA Astrophysics Data System (ADS)

Li, Wei; Shen, Guofeng; Yuan, Chenyi; Wang, Chen; Shen, Huizhong; Jiang, Huai; Zhang, Yanyan; Chen, Yuanchen; Su, Shu; Lin, Nan; Tao, Shu

2016-05-01

The gas/particle partitioning of nitro-polycyclic aromatic hydrocarbons (nPAHs) and oxy-PAHs (oPAHs) is pivotal to estimate their environmental fate. Simultaneously measured atmospheric concentrations of nPAHs and oPAHs in both gaseous and particulate phases at 18 sites in northern China make it possible to investigate their partitioning process in a large region. The gas/particle partitioning coefficients (Kp) in this study were higher than those measured in the emission exhausts. The Kp for most individual nPAHs was higher than those for their corresponding parent PAHs. Generally higher Kp values were found at rural field sites compared to values in the rural villages and cities. Temperature, subcooled liquid-vapor pressure (Pl0) and octanol-air partition coefficient (Koa) were all significantly correlated with Kp. The slope values between log Kp and log Pl0, ranging from - 0.54 to - 0.34, indicate that the equilibrium of gas/particle partitioning might not be reached, which could be also revealed from a positive correlation between log Kp and particulate matter (PM) concentrations. Underestimation commonly exists in all three partitioning models, but the predicted values of Kp from the dual model are closer to the measured Kp for derivative PAHs in northern China.

Handling Data Skew in MapReduce Cluster by Using Partition Tuning

PubMed

Gao, Yufei; Zhou, Yanjie; Zhou, Bing; Shi, Lei; Zhang, Jiacai

2017-01-01

The healthcare industry has generated large amounts of data, and analyzing these has emerged as an important problem in recent years. The MapReduce programming model has been successfully used for big data analytics. However, data skew invariably occurs in big data analytics and seriously affects efficiency. To overcome the data skew problem in MapReduce, we have in the past proposed a data processing algorithm called Partition Tuning-based Skew Handling (PTSH). In comparison with the one-stage partitioning strategy used in the traditional MapReduce model, PTSH uses a two-stage strategy and the partition tuning method to disperse key-value pairs in virtual partitions and recombines each partition in case of data skew. The robustness and efficiency of the proposed algorithm were tested on a wide variety of simulated datasets and real healthcare datasets. The results showed that PTSH algorithm can handle data skew in MapReduce efficiently and improve the performance of MapReduce jobs in comparison with the native Hadoop, Closer, and locality-aware and fairness-aware key partitioning (LEEN). We also found that the time needed for rule extraction can be reduced significantly by adopting the PTSH algorithm, since it is more suitable for association rule mining (ARM) on healthcare data. © 2017 Yufei Gao et al.

Handling Data Skew in MapReduce Cluster by Using Partition Tuning.

PubMed

Gao, Yufei; Zhou, Yanjie; Zhou, Bing; Shi, Lei; Zhang, Jiacai

2017-01-01

The healthcare industry has generated large amounts of data, and analyzing these has emerged as an important problem in recent years. The MapReduce programming model has been successfully used for big data analytics. However, data skew invariably occurs in big data analytics and seriously affects efficiency. To overcome the data skew problem in MapReduce, we have in the past proposed a data processing algorithm called Partition Tuning-based Skew Handling (PTSH). In comparison with the one-stage partitioning strategy used in the traditional MapReduce model, PTSH uses a two-stage strategy and the partition tuning method to disperse key-value pairs in virtual partitions and recombines each partition in case of data skew. The robustness and efficiency of the proposed algorithm were tested on a wide variety of simulated datasets and real healthcare datasets. The results showed that PTSH algorithm can handle data skew in MapReduce efficiently and improve the performance of MapReduce jobs in comparison with the native Hadoop, Closer, and locality-aware and fairness-aware key partitioning (LEEN). We also found that the time needed for rule extraction can be reduced significantly by adopting the PTSH algorithm, since it is more suitable for association rule mining (ARM) on healthcare data.

Handling Data Skew in MapReduce Cluster by Using Partition Tuning

PubMed Central

Zhou, Yanjie; Zhou, Bing; Shi, Lei

2017-01-01

The healthcare industry has generated large amounts of data, and analyzing these has emerged as an important problem in recent years. The MapReduce programming model has been successfully used for big data analytics. However, data skew invariably occurs in big data analytics and seriously affects efficiency. To overcome the data skew problem in MapReduce, we have in the past proposed a data processing algorithm called Partition Tuning-based Skew Handling (PTSH). In comparison with the one-stage partitioning strategy used in the traditional MapReduce model, PTSH uses a two-stage strategy and the partition tuning method to disperse key-value pairs in virtual partitions and recombines each partition in case of data skew. The robustness and efficiency of the proposed algorithm were tested on a wide variety of simulated datasets and real healthcare datasets. The results showed that PTSH algorithm can handle data skew in MapReduce efficiently and improve the performance of MapReduce jobs in comparison with the native Hadoop, Closer, and locality-aware and fairness-aware key partitioning (LEEN). We also found that the time needed for rule extraction can be reduced significantly by adopting the PTSH algorithm, since it is more suitable for association rule mining (ARM) on healthcare data. PMID:29065568

Cities with camera-equipped taxicabs experience reduced taxicab driver homicide rates: United States, 1996-2010.

PubMed

Menéndez, Cammie Chaumont; Amandus, Harlan; Damadi, Parisa; Wu, Nan; Konda, Srinivas; Hendricks, Scott

2014-05-01

Driving a taxicab remains one of the most dangerous occupations in the United States, with leading homicide rates. Although safety equipment designed to reduce robberies exists, it is not clear what effect it has on reducing taxicab driver homicides. Taxicab driver homicide crime reports for 1996 through 2010 were collected from 20 of the largest cities (>200,000) in the United States: 7 cities with cameras installed in cabs, 6 cities with partitions installed, and 7 cities with neither cameras nor partitions. Poisson regression modeling using generalized estimating equations provided city taxicab driver homicide rates while accounting for serial correlation and clustering of data within cities. Two separate models were constructed to compare (1) cities with cameras installed in taxicabs versus cities with neither cameras nor partitions and (2) cities with partitions installed in taxicabs versus cities with neither cameras nor partitions. Cities with cameras installed in cabs experienced a significant reduction in homicides after cameras were installed (adjRR = 0.11, CL 0.06-0.24) and compared to cities with neither cameras nor partitions (adjRR = 0.32, CL 0.15-0.67). Cities with partitions installed in taxicabs experienced a reduction in homicides (adjRR = 0.78, CL 0.41-1.47) compared to cities with neither cameras nor partitions, but it was not statistically significant. The findings suggest cameras installed in taxicabs are highly effective in reducing homicides among taxicab drivers. Although not statistically significant, the findings suggest partitions installed in taxicabs may be effective.

Finite element modeling of diffusion and partitioning in biological systems: the infinite composite medium problem.

PubMed

Missel, P J

2000-01-01

Four methods are proposed for modeling diffusion in heterogeneous media where diffusion and partition coefficients take on differing values in each subregion. The exercise was conducted to validate finite element modeling (FEM) procedures in anticipation of modeling drug diffusion with regional partitioning into ocular tissue, though the approach can be useful for other organs, or for modeling diffusion in laminate devices. Partitioning creates a discontinuous value in the dependent variable (concentration) at an intertissue boundary that is not easily handled by available general-purpose FEM codes, which allow for only one value at each node. The discontinuity is handled using a transformation on the dependent variable based upon the region-specific partition coefficient. Methods were evaluated by their ability to reproduce a known exact result, for the problem of the infinite composite medium (Crank, J. The Mathematics of Diffusion, 2nd ed. New York: Oxford University Press, 1975, pp. 38-39.). The most physically intuitive method is based upon the concept of chemical potential, which is continuous across an interphase boundary (method III). This method makes the equation of the dependent variable highly nonlinear. This can be linearized easily by a change of variables (method IV). Results are also given for a one-dimensional problem simulating bolus injection into the vitreous, predicting time disposition of drug in vitreous and retina.

Efficient partitioning and assignment on programs for multiprocessor execution

NASA Technical Reports Server (NTRS)

Standley, Hilda M.

1993-01-01

The general problem studied is that of segmenting or partitioning programs for distribution across a multiprocessor system. Efficient partitioning and the assignment of program elements are of great importance since the time consumed in this overhead activity may easily dominate the computation, effectively eliminating any gains made by the use of the parallelism. In this study, the partitioning of sequentially structured programs (written in FORTRAN) is evaluated. Heuristics, developed for similar applications are examined. Finally, a model for queueing networks with finite queues is developed which may be used to analyze multiprocessor system architectures with a shared memory approach to the problem of partitioning. The properties of sequentially written programs form obstacles to large scale (at the procedure or subroutine level) parallelization. Data dependencies of even the minutest nature, reflecting the sequential development of the program, severely limit parallelism. The design of heuristic algorithms is tied to the experience gained in the parallel splitting. Parallelism obtained through the physical separation of data has seen some success, especially at the data element level. Data parallelism on a grander scale requires models that accurately reflect the effects of blocking caused by finite queues. A model for the approximation of the performance of finite queueing networks is developed. This model makes use of the decomposition approach combined with the efficiency of product form solutions.

A Data-Driven Approach to Reverse Engineering Customer Engagement Models: Towards Functional Constructs

PubMed Central

de Vries, Natalie Jane; Carlson, Jamie; Moscato, Pablo

2014-01-01

Online consumer behavior in general and online customer engagement with brands in particular, has become a major focus of research activity fuelled by the exponential increase of interactive functions of the internet and social media platforms and applications. Current research in this area is mostly hypothesis-driven and much debate about the concept of Customer Engagement and its related constructs remains existent in the literature. In this paper, we aim to propose a novel methodology for reverse engineering a consumer behavior model for online customer engagement, based on a computational and data-driven perspective. This methodology could be generalized and prove useful for future research in the fields of consumer behaviors using questionnaire data or studies investigating other types of human behaviors. The method we propose contains five main stages; symbolic regression analysis, graph building, community detection, evaluation of results and finally, investigation of directed cycles and common feedback loops. The ‘communities’ of questionnaire items that emerge from our community detection method form possible ‘functional constructs’ inferred from data rather than assumed from literature and theory. Our results show consistent partitioning of questionnaire items into such ‘functional constructs’ suggesting the method proposed here could be adopted as a new data-driven way of human behavior modeling. PMID:25036766

A data-driven approach to reverse engineering customer engagement models: towards functional constructs.

PubMed

de Vries, Natalie Jane; Carlson, Jamie; Moscato, Pablo

2014-01-01

Online consumer behavior in general and online customer engagement with brands in particular, has become a major focus of research activity fuelled by the exponential increase of interactive functions of the internet and social media platforms and applications. Current research in this area is mostly hypothesis-driven and much debate about the concept of Customer Engagement and its related constructs remains existent in the literature. In this paper, we aim to propose a novel methodology for reverse engineering a consumer behavior model for online customer engagement, based on a computational and data-driven perspective. This methodology could be generalized and prove useful for future research in the fields of consumer behaviors using questionnaire data or studies investigating other types of human behaviors. The method we propose contains five main stages; symbolic regression analysis, graph building, community detection, evaluation of results and finally, investigation of directed cycles and common feedback loops. The 'communities' of questionnaire items that emerge from our community detection method form possible 'functional constructs' inferred from data rather than assumed from literature and theory. Our results show consistent partitioning of questionnaire items into such 'functional constructs' suggesting the method proposed here could be adopted as a new data-driven way of human behavior modeling.

End-to-end QoS bounds for RTP-based service subnetworks

NASA Astrophysics Data System (ADS)

Pitts, Jonathan M.; Schormans, John A.

1999-11-01

With the increasing focus on traffic prioritization to support voice-data integration in corporate intranets, practical methods are needed to dimension and manage cost efficient service partitions. This is particularly important for the provisioning of real time, delay sensitive services such as telephony and voice/video conferencing applications. Typically these can be provided over RTP/UDP/IP or ATM DBR/SBR bearers but, irrespective of the specific networking technology, the switches or routers need to implement some form of virtual buffer management with queue scheduling mechanisms to provide partitioning. The key requirement is for operators of such networks to be able to dimension the partitions and virtual buffer sizes for efficient resource utilization, instead of simply over-dimensioning. This paper draws on recent work at Queen Mary, University of London, supported by the UK Engineering and Physical Sciences Research Council, to investigate approximate analytical methods for assessing end to end delay variation bounds in cell based and packet based networks.

Partitioning-based mechanisms under personalized differential privacy.

PubMed

Li, Haoran; Xiong, Li; Ji, Zhanglong; Jiang, Xiaoqian

2017-05-01

Differential privacy has recently emerged in private statistical aggregate analysis as one of the strongest privacy guarantees. A limitation of the model is that it provides the same privacy protection for all individuals in the database. However, it is common that data owners may have different privacy preferences for their data. Consequently, a global differential privacy parameter may provide excessive privacy protection for some users, while insufficient for others. In this paper, we propose two partitioning-based mechanisms, privacy-aware and utility-based partitioning, to handle personalized differential privacy parameters for each individual in a dataset while maximizing utility of the differentially private computation. The privacy-aware partitioning is to minimize the privacy budget waste, while utility-based partitioning is to maximize the utility for a given aggregate analysis. We also develop a t -round partitioning to take full advantage of remaining privacy budgets. Extensive experiments using real datasets show the effectiveness of our partitioning mechanisms.

Partitioning-based mechanisms under personalized differential privacy

PubMed Central

Li, Haoran; Xiong, Li; Ji, Zhanglong; Jiang, Xiaoqian

2017-01-01

Differential privacy has recently emerged in private statistical aggregate analysis as one of the strongest privacy guarantees. A limitation of the model is that it provides the same privacy protection for all individuals in the database. However, it is common that data owners may have different privacy preferences for their data. Consequently, a global differential privacy parameter may provide excessive privacy protection for some users, while insufficient for others. In this paper, we propose two partitioning-based mechanisms, privacy-aware and utility-based partitioning, to handle personalized differential privacy parameters for each individual in a dataset while maximizing utility of the differentially private computation. The privacy-aware partitioning is to minimize the privacy budget waste, while utility-based partitioning is to maximize the utility for a given aggregate analysis. We also develop a t-round partitioning to take full advantage of remaining privacy budgets. Extensive experiments using real datasets show the effectiveness of our partitioning mechanisms. PMID:28932827

Modeling Engineered Nanomaterials (ENMs) Fate and ...

EPA Pesticide Factsheets

Under the Toxic Substances Control Act (TSCA), the Environmental Protection Agency (EPA) is required to perform new chemical reviews of engineered nanomaterials (ENMs) identified in pre-manufacture notices. However, environmental fate models developed for traditional contaminants are limited in their ability to simulate the environmental behavior of nanomaterials due to incomplete understanding and representation of the processes governing nanomaterial distribution in the environment and by scarce empirical data quantifying the interaction of nanomaterials with environmental surfaces. We have updated the Water Quality Analysis Simulation Program (WASP), version S, to incorporate nanomaterials as an explicitly simulated state variable. WASPS now has the capability to simulate nanomaterial fate and transport in surface waters and sediments using heteroaggregation, the kinetic process governing the attachment of nanomaterials to particles and subsequently ENM distribution in the aqueous and sediment phases. Unlike dissolved chemicals which use equilibrium partition coefficients, heteroaggregation consists of a particle collision rate and an attachment efficiency ( lXhet) that generally acts as a one direction process. To demonstrate, we used a derived a het value from sediment attachment studies to parameterize WASP for simulation of multi walled carbon nanotube (MWCNT) transport in Brier Creek, a coastal plain river located in central eastern Georgia, USA and a tr

Assessing the seasonality and uncertainty in evapotranspiration partitioning using a tracer-aided model

NASA Astrophysics Data System (ADS)

Smith, A. A.; Welch, C.; Stadnyk, T. A.

2018-05-01

Evapotranspiration (ET) partitioning is a growing field of research in hydrology due to the significant fraction of watershed water loss it represents. The use of tracer-aided models has improved understanding of watershed processes, and has significant potential for identifying time-variable partitioning of evaporation (E) from ET. A tracer-aided model was used to establish a time-series of E/ET using differences in riverine δ18O and δ2H in four northern Canadian watersheds (lower Nelson River, Manitoba, Canada). On average E/ET follows a parabolic trend ranging from 0.7 in the spring and autumn to 0.15 (three watersheds) and 0.5 (fourth watershed) during the summer growing season. In the fourth watershed wetlands and shrubs dominate land cover. During the summer, E/ET ratios are highest in wetlands for three watersheds (10% higher than unsaturated soil storage), while lowest for the fourth watershed (20% lower than unsaturated soil storage). Uncertainty of the ET partition parameters is strongly influenced by storage volumes, with large storage volumes increasing partition uncertainty. In addition, higher simulated soil moisture increases estimated E/ET. Although unsaturated soil storage accounts for larger surface areas in these watersheds than wetlands, riverine isotopic composition is more strongly affected by E from wetlands. Comparisons of E/ET to measurement-intensive studies in similar ecoregions indicate that the methodology proposed here adequately partitions ET.

QSPR modeling of octanol/water partition coefficient for vitamins by optimal descriptors calculated with SMILES.

PubMed

Toropov, A A; Toropova, A P; Raska, I

2008-04-01

Simplified molecular input line entry system (SMILES) has been utilized in constructing quantitative structure-property relationships (QSPR) for octanol/water partition coefficient of vitamins and organic compounds of different classes by optimal descriptors. Statistical characteristics of the best model (vitamins) are the following: n=17, R(2)=0.9841, s=0.634, F=931 (training set); n=7, R(2)=0.9928, s=0.773, F=690 (test set). Using this approach for modeling octanol/water partition coefficient for a set of organic compounds gives a model that is statistically characterized by n=69, R(2)=0.9872, s=0.156, F=5184 (training set) and n=70, R(2)=0.9841, s=0.179, F=4195 (test set).

Coupling of organic and inorganic aerosol systems and the effect on gas–particle partitioning in the southeastern US

EPA Science Inventory

Several models were used to describe the partitioning of ammonia, water, and organic compounds between the gas and particle phases for conditions in the southeastern US during summer 2013. Existing equilibrium models and frameworks were found to be sufficient, although additional...

Intracochlear Scala Media Pressure Measurement: Implications for Models of Cochlear Mechanics.

PubMed

Kale, Sushrut S; Olson, Elizabeth S

2015-12-15

Models of the active cochlea build upon the underlying passive mechanics. Passive cochlear mechanics is based on physical and geometrical properties of the cochlea and the fluid-tissue interaction between the cochlear partition and the surrounding fluid. Although the fluid-tissue interaction between the basilar membrane and the fluid in scala tympani (ST) has been explored in both active and passive cochleae, there was no experimental data on the fluid-tissue interaction on the scala media (SM) side of the partition. To this aim, we measured sound-evoked intracochlear pressure in SM close to the partition using micropressure sensors. All the SM pressure data are from passive cochleae, likely because the SM cochleostomy led to loss of endocochlear potential. Thus, these experiments are studies of passive cochlear mechanics. SM pressure close to the tissue showed a pattern of peaks and notches, which could be explained as an interaction between fast and slow (i.e., traveling wave) pressure modes. In several animals SM and ST pressure were measured in the same cochlea. Similar to previous studies, ST-pressure was dominated by a slow, traveling wave mode at stimulus frequencies in the vicinity of the best frequency of the measurement location, and by a fast mode above best frequency. Antisymmetric pressure between SM and ST supported the classic single-partition cochlear models, or a dual-partition model with tight coupling between partitions. From the SM and ST pressure we calculated slow and fast modes, and from active ST pressure we extrapolated the passive findings to the active case. The passive slow mode estimated from SM and ST data was low-pass in nature, as predicted by cochlear models. Copyright © 2015 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Intracochlear Scala Media Pressure Measurement: Implications for Models of Cochlear Mechanics

PubMed Central

Kale, Sushrut S.; Olson, Elizabeth S.

2015-01-01

Models of the active cochlea build upon the underlying passive mechanics. Passive cochlear mechanics is based on physical and geometrical properties of the cochlea and the fluid-tissue interaction between the cochlear partition and the surrounding fluid. Although the fluid-tissue interaction between the basilar membrane and the fluid in scala tympani (ST) has been explored in both active and passive cochleae, there was no experimental data on the fluid-tissue interaction on the scala media (SM) side of the partition. To this aim, we measured sound-evoked intracochlear pressure in SM close to the partition using micropressure sensors. All the SM pressure data are from passive cochleae, likely because the SM cochleostomy led to loss of endocochlear potential. Thus, these experiments are studies of passive cochlear mechanics. SM pressure close to the tissue showed a pattern of peaks and notches, which could be explained as an interaction between fast and slow (i.e., traveling wave) pressure modes. In several animals SM and ST pressure were measured in the same cochlea. Similar to previous studies, ST-pressure was dominated by a slow, traveling wave mode at stimulus frequencies in the vicinity of the best frequency of the measurement location, and by a fast mode above best frequency. Antisymmetric pressure between SM and ST supported the classic single-partition cochlear models, or a dual-partition model with tight coupling between partitions. From the SM and ST pressure we calculated slow and fast modes, and from active ST pressure we extrapolated the passive findings to the active case. The passive slow mode estimated from SM and ST data was low-pass in nature, as predicted by cochlear models. PMID:26682824

The Deformation Behavior Analysis and Mechanical Modeling of Step/Intercritical Quenching and Partitioning-Treated Multiphase Steels

NASA Astrophysics Data System (ADS)

Zhao, Hongshan; Li, Wei; Wang, Li; Zhou, Shu; Jin, Xuejun

2016-08-01

T wo types of multiphase steels containing blocky or fine martensite have been used to study the phase interaction and the TRIP effect. These steels were obtained by step-quenching and partitioning (S-QP820) or intercritical-quenching and partitioning (I-QP800 & I-QP820). The retained austenite (RA) in S-QP820 specimen containing blocky martensite transformed too early to prevent the local failure at high strain due to the local strain concentration. In contrast, plentiful RA in I-QP800 specimen containing finely dispersed martensite transformed uniformly at high strain, which led to optimized strength and elongation. By applying a coordinate conversion method to the microhardness test, the load partitioning between ferrite and partitioned martensite was proved to follow the linear mixture law. The mechanical behavior of multiphase S-QP820 steel can be modeled based on the Mecking-Kocks theory, Bouquerel's spherical assumption, and Gladman-type mixture law. Finally, the transformation-induced martensite hardening effect has been studied on a bake-hardened specimen.

Covariance Partition Priors: A Bayesian Approach to Simultaneous Covariance Estimation for Longitudinal Data.

PubMed

Gaskins, J T; Daniels, M J

2016-01-02

The estimation of the covariance matrix is a key concern in the analysis of longitudinal data. When data consists of multiple groups, it is often assumed the covariance matrices are either equal across groups or are completely distinct. We seek methodology to allow borrowing of strength across potentially similar groups to improve estimation. To that end, we introduce a covariance partition prior which proposes a partition of the groups at each measurement time. Groups in the same set of the partition share dependence parameters for the distribution of the current measurement given the preceding ones, and the sequence of partitions is modeled as a Markov chain to encourage similar structure at nearby measurement times. This approach additionally encourages a lower-dimensional structure of the covariance matrices by shrinking the parameters of the Cholesky decomposition toward zero. We demonstrate the performance of our model through two simulation studies and the analysis of data from a depression study. This article includes Supplementary Material available online.

Load partitioning between the bcc-iron matrix and NiAl-type precipitates in a ferritic alloy on multiple length scales

PubMed Central

Sun, Zhiqian; Song, Gian; Sisneros, Thomas A.; Clausen, Bjørn; Pu, Chao; Li, Lin; Gao, Yanfei; Liaw, Peter K.

2016-01-01

An understanding of load sharing among constituent phases aids in designing mechanical properties of multiphase materials. Here we investigate load partitioning between the body-centered-cubic iron matrix and NiAl-type precipitates in a ferritic alloy during uniaxial tensile tests at 364 and 506 °C on multiple length scales by in situ neutron diffraction and crystal plasticity finite element modeling. Our findings show that the macroscopic load-transfer efficiency is not as high as that predicted by the Eshelby model; moreover, it depends on the matrix strain-hardening behavior. We explain the grain-level anisotropic load-partitioning behavior by considering the plastic anisotropy of the matrix and elastic anisotropy of precipitates. We further demonstrate that the partitioned load on NiAl-type precipitates relaxes at 506 °C, most likely through thermally-activated dislocation rearrangement on the microscopic scale. The study contributes to further understanding of load-partitioning characteristics in multiphase materials. PMID:26979660

Load partitioning between the bcc-iron matrix and NiAl-type precipitates in a ferritic alloy on multiple length scales

DOE PAGES

Sun, Zhiqian; Song, Gian; Sisneros, Thomas A.; ...

2016-03-16

An understanding of load sharing among constituent phases aids in designing mechanical properties of multiphase materials. Here we investigate load partitioning between the body-centered-cubic iron matrix and NiAl-type precipitates in a ferritic alloy during uniaxial tensile tests at 364 and 506 C on multiple length scales by in situ neutron diffraction and crystal plasticity finite element modeling. Our findings show that the macroscopic load-transfer efficiency is not as high as that predicted by the Eshelby model; moreover, it depends on the matrix strain-hardening behavior. We explain the grain-level anisotropic load-partitioning behavior by considering the plastic anisotropy of the matrix andmore » elastic anisotropy of precipitates. We further demonstrate that the partitioned load on NiAl-type precipitates relaxes at 506 C, most likely through thermally-activated dislocation rearrangement on the microscopic scale. Furthermore, the study contributes to further understanding of load-partitioning characteristics in multiphase materials.« less

The relationship between leaf area growth and biomass accumulation in Arabidopsis thaliana

PubMed Central

Weraduwage, Sarathi M.; Chen, Jin; Anozie, Fransisca C.; Morales, Alejandro; Weise, Sean E.; Sharkey, Thomas D.

2015-01-01

Leaf area growth determines the light interception capacity of a crop and is often used as a surrogate for plant growth in high-throughput phenotyping systems. The relationship between leaf area growth and growth in terms of mass will depend on how carbon is partitioned among new leaf area, leaf mass, root mass, reproduction, and respiration. A model of leaf area growth in terms of photosynthetic rate and carbon partitioning to different plant organs was developed and tested with Arabidopsis thaliana L. Heynh. ecotype Columbia (Col-0) and a mutant line, gigantea-2 (gi-2), which develops very large rosettes. Data obtained from growth analysis and gas exchange measurements was used to train a genetic programming algorithm to parameterize and test the above model. The relationship between leaf area and plant biomass was found to be non-linear and variable depending on carbon partitioning. The model output was sensitive to the rate of photosynthesis but more sensitive to the amount of carbon partitioned to growing thicker leaves. The large rosette size of gi-2 relative to that of Col-0 resulted from relatively small differences in partitioning to new leaf area vs. leaf thickness. PMID:25914696

The relationship between leaf area growth and biomass accumulation in Arabidopsis thaliana

DOE PAGES

Weraduwage, Sarathi M.; Chen, Jin; Anozie, Fransisca C.; ...

2015-04-09

Leaf area growth determines the light interception capacity of a crop and is often used as a surrogate for plant growth in high-throughput phenotyping systems. The relationship between leaf area growth and growth in terms of mass will depend on how carbon is partitioned among new leaf area, leaf mass, root mass, reproduction, and respiration. A model of leaf area growth in terms of photosynthetic rate and carbon partitioning to different plant organs was developed and tested with Arabidopsis thaliana L. Heynh. ecotype Columbia (Col-0) and a mutant line, gigantea-2 (gi-2), which develops very large rosettes. Data obtained from growthmore » analysis and gas exchange measurements was used to train a genetic programming algorithm to parameterize and test the above model. The relationship between leaf area and plant biomass was found to be non-linear and variable depending on carbon partitioning. The model output was sensitive to the rate of photosynthesis but more sensitive to the amount of carbon partitioned to growing thicker leaves. The large rosette size of gi-2 relative to that of Col-0 resulted from relatively small differences in partitioning to new leaf area vs. leaf thickness.« less

SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling.

PubMed

Luchko, Tyler; Blinov, Nikolay; Limon, Garrett C; Joyce, Kevin P; Kovalenko, Andriy

2016-11-01

Implicit solvent methods for classical molecular modeling are frequently used to provide fast, physics-based hydration free energies of macromolecules. Less commonly considered is the transferability of these methods to other solvents. The Statistical Assessment of Modeling of Proteins and Ligands 5 (SAMPL5) distribution coefficient dataset and the accompanying explicit solvent partition coefficient reference calculations provide a direct test of solvent model transferability. Here we use the 3D reference interaction site model (3D-RISM) statistical-mechanical solvation theory, with a well tested water model and a new united atom cyclohexane model, to calculate partition coefficients for the SAMPL5 dataset. The cyclohexane model performed well in training and testing ([Formula: see text] for amino acid neutral side chain analogues) but only if a parameterized solvation free energy correction was used. In contrast, the same protocol, using single solute conformations, performed poorly on the SAMPL5 dataset, obtaining [Formula: see text] compared to the reference partition coefficients, likely due to the much larger solute sizes. Including solute conformational sampling through molecular dynamics coupled with 3D-RISM (MD/3D-RISM) improved agreement with the reference calculation to [Formula: see text]. Since our initial calculations only considered partition coefficients and not distribution coefficients, solute sampling provided little benefit comparing against experiment, where ionized and tautomer states are more important. Applying a simple [Formula: see text] correction improved agreement with experiment from [Formula: see text] to [Formula: see text], despite a small number of outliers. Better agreement is possible by accounting for tautomers and improving the ionization correction.

SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling

NASA Astrophysics Data System (ADS)

Luchko, Tyler; Blinov, Nikolay; Limon, Garrett C.; Joyce, Kevin P.; Kovalenko, Andriy

2016-11-01

Implicit solvent methods for classical molecular modeling are frequently used to provide fast, physics-based hydration free energies of macromolecules. Less commonly considered is the transferability of these methods to other solvents. The Statistical Assessment of Modeling of Proteins and Ligands 5 (SAMPL5) distribution coefficient dataset and the accompanying explicit solvent partition coefficient reference calculations provide a direct test of solvent model transferability. Here we use the 3D reference interaction site model (3D-RISM) statistical-mechanical solvation theory, with a well tested water model and a new united atom cyclohexane model, to calculate partition coefficients for the SAMPL5 dataset. The cyclohexane model performed well in training and testing (R=0.98 for amino acid neutral side chain analogues) but only if a parameterized solvation free energy correction was used. In contrast, the same protocol, using single solute conformations, performed poorly on the SAMPL5 dataset, obtaining R=0.73 compared to the reference partition coefficients, likely due to the much larger solute sizes. Including solute conformational sampling through molecular dynamics coupled with 3D-RISM (MD/3D-RISM) improved agreement with the reference calculation to R=0.93. Since our initial calculations only considered partition coefficients and not distribution coefficients, solute sampling provided little benefit comparing against experiment, where ionized and tautomer states are more important. Applying a simple pK_{ {a}} correction improved agreement with experiment from R=0.54 to R=0.66, despite a small number of outliers. Better agreement is possible by accounting for tautomers and improving the ionization correction.

A partition-limited model for the plant uptake of organic contaminants from soil and water

USGS Publications Warehouse

Chiou, C.T.; Sheng, G.; Manes, M.

2001-01-01

In dealing with the passive transport of organic contaminants from soils to plants (including crops), a partition-limited model is proposed in which (i) the maximum (equilibrium) concentration of a contaminant in any location in the plant is determined by partition equilibrium with its concentration in the soil interstitial water, which in turn is determined essentially by the concentration in the soil organic matter (SOM) and (ii) the extent of approach to partition equilibrium, as measured by the ratio of the contaminant concentrations in plant water and soil interstitial water, ??pt (??? 1), depends on the transport rate of the contaminant in soil water into the plant and the volume of soil water solution that is required for the plant contaminant level to reach equilibrium with the external soil-water phase. Through reasonable estimates of plant organic-water compositions and of contaminant partition coefficients with various plant components, the model accounts for calculated values of ??pt in several published crop-contamination studies, including near-equilibrium values (i.e., ??pt ??? 1) for relatively water-soluble contaminants and lower values for much less soluble contaminants; the differences are attributed to the much higher partition coefficients of the less soluble compounds between plant lipids and plant water, which necessitates much larger volumes of the plant water transport for achieving the equilibrium capacities. The model analysis indicates that for plants with high water contents the plant-water phase acts as the major reservoir for highly water-soluble contaminants. By contrast, the lipid in a plant, even at small amounts, is usually the major reservoir for highly water-insoluble contaminants.

Fatigue life prediction modeling for turbine hot section materials

NASA Technical Reports Server (NTRS)

Halford, G. R.; Meyer, T. G.; Nelson, R. S.; Nissley, D. M.; Swanson, G. A.

1989-01-01

A major objective of the fatigue and fracture efforts under the NASA Hot Section Technology (HOST) program was to significantly improve the analytic life prediction tools used by the aeronautical gas turbine engine industry. This was achieved in the areas of high-temperature thermal and mechanical fatigue of bare and coated high-temperature superalloys. The cyclic crack initiation and propagation resistance of nominally isotropic polycrystalline and highly anisotropic single crystal alloys were addressed. Life prediction modeling efforts were devoted to creep-fatigue interaction, oxidation, coatings interactions, multiaxiality of stress-strain states, mean stress effects, cumulative damage, and thermomechanical fatigue. The fatigue crack initiation life models developed to date include the Cyclic Damage Accumulation (CDA) and the Total Strain Version of Strainrange Partitioning (TS-SRP) for nominally isotropic materials, and the Tensile Hysteretic Energy Model for anisotropic superalloys. A fatigue model is being developed based upon the concepts of Path-Independent Integrals (PII) for describing cyclic crack growth under complex nonlinear response at the crack tip due to thermomechanical loading conditions. A micromechanistic oxidation crack extension model was derived. The models are described and discussed.

Fatigue life prediction modeling for turbine hot section materials

NASA Technical Reports Server (NTRS)

Halford, G. R.; Meyer, T. G.; Nelson, R. S.; Nissley, D. M.; Swanson, G. A.

1988-01-01

A major objective of the fatigue and fracture efforts under the Hot Section Technology (HOST) program was to significantly improve the analytic life prediction tools used by the aeronautical gas turbine engine industry. This was achieved in the areas of high-temperature thermal and mechanical fatigue of bare and coated high-temperature superalloys. The cyclic crack initiation and propagation resistance of nominally isotropic polycrystalline and highly anisotropic single crystal alloys were addressed. Life prediction modeling efforts were devoted to creep-fatigue interaction, oxidation, coatings interactions, multiaxiality of stress-strain states, mean stress effects, cumulative damage, and thermomechanical fatigue. The fatigue crack initiation life models developed to date include the Cyclic Damage Accumulation (CDA) and the Total Strain Version of Strainrange Partitioning (TS-SRP) for nominally isotropic materials, and the Tensile Hysteretic Energy Model for anisotropic superalloys. A fatigue model is being developed based upon the concepts of Path-Independent Integrals (PII) for describing cyclic crack growth under complex nonlinear response at the crack tip due to thermomechanical loading conditions. A micromechanistic oxidation crack extension model was derived. The models are described and discussed.

Cell-free study of F plasmid partition provides evidence for cargo transport by a diffusion-ratchet mechanism

PubMed Central

Vecchiarelli, Anthony G.; Hwang, Ling Chin; Mizuuchi, Kiyoshi

2013-01-01

Increasingly diverse types of cargo are being found to be segregated and positioned by ParA-type ATPases. Several minimalistic systems described in bacteria are self-organizing and are known to affect the transport of plasmids, protein machineries, and chromosomal loci. One well-studied model is the F plasmid partition system, SopABC. In vivo, SopA ATPase forms dynamic patterns on the nucleoid in the presence of the ATPase stimulator, SopB, which binds to the sopC site on the plasmid, demarcating it as the cargo. To understand the relationship between nucleoid patterning and plasmid transport, we established a cell-free system to study plasmid partition reactions in a DNA-carpeted flowcell. We observed depletion zones of the partition ATPase on the DNA carpet surrounding partition complexes. The findings favor a diffusion-ratchet model for plasmid motion whereby partition complexes create an ATPase concentration gradient and then climb up this gradient toward higher concentrations of the ATPase. Here, we report on the dynamic properties of the Sop system on a DNA-carpet substrate, which further support the proposed diffusion-ratchet mechanism. PMID:23479605

Cost efficient CFD simulations: Proper selection of domain partitioning strategies

NASA Astrophysics Data System (ADS)

Haddadi, Bahram; Jordan, Christian; Harasek, Michael

2017-10-01

Computational Fluid Dynamics (CFD) is one of the most powerful simulation methods, which is used for temporally and spatially resolved solutions of fluid flow, heat transfer, mass transfer, etc. One of the challenges of Computational Fluid Dynamics is the extreme hardware demand. Nowadays super-computers (e.g. High Performance Computing, HPC) featuring multiple CPU cores are applied for solving-the simulation domain is split into partitions for each core. Some of the different methods for partitioning are investigated in this paper. As a practical example, a new open source based solver was utilized for simulating packed bed adsorption, a common separation method within the field of thermal process engineering. Adsorption can for example be applied for removal of trace gases from a gas stream or pure gases production like Hydrogen. For comparing the performance of the partitioning methods, a 60 million cell mesh for a packed bed of spherical adsorbents was created; one second of the adsorption process was simulated. Different partitioning methods available in OpenFOAM® (Scotch, Simple, and Hierarchical) have been used with different numbers of sub-domains. The effect of the different methods and number of processor cores on the simulation speedup and also energy consumption were investigated for two different hardware infrastructures (Vienna Scientific Clusters VSC 2 and VSC 3). As a general recommendation an optimum number of cells per processor core was calculated. Optimized simulation speed, lower energy consumption and consequently the cost effects are reported here.

Who Let the CAT Out of the Bag? Accurately Dealing with Substitutional Heterogeneity in Phylogenomic Analyses.

PubMed

Whelan, Nathan V; Halanych, Kenneth M

2017-03-01

As phylogenetic datasets have increased in size, site-heterogeneous substitution models such as CAT-F81 and CAT-GTR have been advocated in favor of other models because they purportedly suppress long-branch attraction (LBA). These models are two of the most commonly used models in phylogenomics, and they have been applied to a variety of taxa, ranging from Drosophila to land plants. However, many arguments in favor of CAT models have been based on tenuous assumptions about the true phylogeny, rather than rigorous testing with known trees via simulation. Moreover, CAT models have not been compared to other approaches for handling substitutional heterogeneity such as data partitioning with site-homogeneous substitution models. We simulated amino acid sequence datasets with substitutional heterogeneity on a variety of tree shapes including those susceptible to LBA. Data were analyzed with both CAT models and partitioning to explore model performance; in total over 670,000 CPU hours were used, of which over 97% was spent running analyses with CAT models. In many cases, all models recovered branching patterns that were identical to the known tree. However, CAT-F81 consistently performed worse than other models in inferring the correct branching patterns, and both CAT models often overestimated substitutional heterogeneity. Additionally, reanalysis of two empirical metazoan datasets supports the notion that CAT-F81 tends to recover less accurate trees than data partitioning and CAT-GTR. Given these results, we conclude that partitioning and CAT-GTR perform similarly in recovering accurate branching patterns. However, computation time can be orders of magnitude less for data partitioning, with commonly used implementations of CAT-GTR often failing to reach completion in a reasonable time frame (i.e., for Bayesian analyses to converge). Practices such as removing constant sites and parsimony uninformative characters, or using CAT-F81 when CAT-GTR is deemed too computationally expensive, cannot be logically justified. Given clear problems with CAT-F81, phylogenies previously inferred with this model should be reassessed. [Data partitioning; phylogenomics, simulation, site-heterogeneity, substitution models.]. © The Author(s) 2016. Published by Oxford University Press, on behalf of the Society of Systematic Biologists. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Space Station Environmental Control/Life Support System engineering

NASA Technical Reports Server (NTRS)

Miller, C. W.; Heppner, D. B.

1985-01-01

The present paper is concerned with a systems engineering study which has provided an understanding of the overall Space Station ECLSS (Environmental Control and Life Support System). ECLSS/functional partitioning is considered along with function criticality, technology alternatives, a technology description, single thread systems, Space Station architectures, ECLSS distribution, mechanical schematics per space station, and Space Station ECLSS characteristics. Attention is given to trade studies and system synergism. The Space Station functional description had been defined by NASA. The ECLSS will utilize technologies which embody regenerative concepts to minimize the use of expendables.

Lake Michigan Diversion Accounting land cover change estimation by use of the National Land Cover Dataset and raingage network partitioning analysis

USGS Publications Warehouse

Sharpe, Jennifer B.; Soong, David T.

2015-01-01

This study used the National Land Cover Dataset (NLCD) and developed an automated process for determining the area of the three land cover types, thereby allowing faster updating of future models, and for evaluating land cover changes by use of historical NLCD datasets. The study also carried out a raingage partitioning analysis so that the segmentation of land cover and rainfall in each modeled unit is directly applicable to the HSPF modeling. Historical and existing impervious, grass, and forest land acreages partitioned by percentages covered by two sets of raingages for the Lake Michigan diversion SCAs, gaged basins, and ungaged basins are presented.

Partitioning medical image databases for content-based queries on a Grid.

PubMed

Montagnat, J; Breton, V; E Magnin, I

2005-01-01

In this paper we study the impact of executing a medical image database query application on the grid. For lowering the total computation time, the image database is partitioned into subsets to be processed on different grid nodes. A theoretical model of the application complexity and estimates of the grid execution overhead are used to efficiently partition the database. We show results demonstrating that smart partitioning of the database can lead to significant improvements in terms of total computation time. Grids are promising for content-based image retrieval in medical databases.

Intersecting surface defects and instanton partition functions

NASA Astrophysics Data System (ADS)

Pan, Yiwen; Peelaers, Wolfger

2017-07-01

We analyze intersecting surface defects inserted in interacting four-dimensional N=2 supersymmetric quantum field theories. We employ the realization of a class of such systems as the infrared fixed points of renormalization group flows from larger theories, triggered by perturbed Seiberg-Witten monopole-like configurations, to compute their partition functions. These results are cast into the form of a partition function of 4d/2d/0d coupled systems. Our computations provide concrete expressions for the instanton partition function in the presence of intersecting defects and we study the corresponding ADHM model.

Interactions of bluff-body obstacles with turbulent airflows affecting evaporative fluxes from porous surfaces

NASA Astrophysics Data System (ADS)

Haghighi, Erfan; Or, Dani

2015-11-01

Bluff-body obstacles interacting with turbulent airflows are common in many natural and engineering applications (from desert pavement and shrubs over natural surfaces to cylindrical elements in compact heat exchangers). Even with obstacles of simple geometry, their interactions within turbulent airflows result in a complex and unsteady flow field that affects surface drag partitioning and transport of scalars from adjacent evaporating surfaces. Observations of spatio-temporal thermal patterns on evaporating porous surfaces adjacent to bluff-body obstacles depict well-defined and persistent zonation of evaporation rates that were used to construct a simple mechanistic model for surface-turbulence interactions. Results from evaporative drying of sand surfaces with isolated cylindrical elements (bluff bodies) subjected to constant turbulent airflows were in good agreement with model predictions for localized exchange rates. Experimental and theoretical results show persistent enhancement of evaporative fluxes from bluff-rough surfaces relative to smooth flat surfaces under similar conditions. The enhancement is attributed to formation of vortices that induce a thinner boundary layer over part of the interacting surface footprint. For a practical range of air velocities (0.5-4.0 m/s), low-aspect ratio cylindrical bluff elements placed on evaporating sand surfaces enhanced evaporative mass losses (relative to a flat surface) by up to 300% for high density of elements and high wind velocity, similar to observations reported in the literature. Concepts from drag partitioning were used to generalize the model and upscale predictions to evaporation from surfaces with multiple obstacles for potential applications to natural bluff-rough surfaces.

Advances in the Two Source Energy Balance (TSEB) model using very high resolution remote sensing data in vineyards

USDA-ARS?s Scientific Manuscript database

The thermal-based Two Source Energy Balance (TSEB) model partitions the water and energy fluxes from vegetation and soil components providing thus the ability for estimating soil evaporation (E) and canopy transpiration (T) separately. However, it is crucial for ET partitioning to retrieve reliable ...

THE DEVELOPMENT OF THE TEACHING SPACE DIVIDER.

ERIC Educational Resources Information Center

BELLOMY, CLEON C.; CAUDILL, WILLIAM W.

TYPES OF VERTICAL WORK SURFACES AND THE DEVELOPMENT OF A MODEL TEACHING SPACE DIVIDER ARE DISCUSSED IN THIS REPORT. THIS DESIGN IS BASED ON THE EXPRESSED NEED FOR MORE TACKBOARD AND SHELVING SPACE, AND FOR MOVABLE PARTITIONS. THE MODEL PANELS WHICH SERVE DIRECTLY AS PARTITIONS RATHER THAN BEING OVERLAID ON A PLASTERED SURFACE, INCLUDE THE…

Modeling Free Energies of Solvation in Olive Oil

PubMed Central

Chamberlin, Adam C.; Levitt, David G.; Cramer, Christopher J.; Truhlar, Donald G.

2009-01-01

Olive oil partition coefficients are useful for modeling the bioavailability of drug-like compounds. We have recently developed an accurate solvation model called SM8 for aqueous and organic solvents (Marenich, A. V.; Olson, R. M.; Kelly, C. P.; Cramer, C. J.; Truhlar, D. G. J. Chem. Theory Comput. 2007, 3, 2011) and a temperature-dependent solvation model called SM8T for aqueous solution (Chamberlin, A. C.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2008, 112, 3024). Here we describe an extension of SM8T to predict air–olive oil and water–olive oil partitioning for drug-like solutes as functions of temperature. We also describe the database of experimental partition coefficients used to parameterize the model; this database includes 371 entries for 304 compounds spanning the 291–310 K temperature range. PMID:19434923

The Application of Hardware in the Loop Testing for Distributed Engine Control

NASA Technical Reports Server (NTRS)

Thomas, George L.; Culley, Dennis E.; Brand, Alex

2016-01-01

The essence of a distributed control system is the modular partitioning of control function across a hardware implementation. This type of control architecture requires embedding electronics in a multitude of control element nodes for the execution of those functions, and their integration as a unified system. As the field of distributed aeropropulsion control moves toward reality, questions about building and validating these systems remain. This paper focuses on the development of hardware-in-the-loop (HIL) test techniques for distributed aero engine control, and the application of HIL testing as it pertains to potential advanced engine control applications that may now be possible due to the intelligent capability embedded in the nodes.

Hypergraph partitioning implementation for parallelizing matrix-vector multiplication using CUDA GPU-based parallel computing

NASA Astrophysics Data System (ADS)

Murni, Bustamam, A.; Ernastuti, Handhika, T.; Kerami, D.

2017-07-01

Calculation of the matrix-vector multiplication in the real-world problems often involves large matrix with arbitrary size. Therefore, parallelization is needed to speed up the calculation process that usually takes a long time. Graph partitioning techniques that have been discussed in the previous studies cannot be used to complete the parallelized calculation of matrix-vector multiplication with arbitrary size. This is due to the assumption of graph partitioning techniques that can only solve the square and symmetric matrix. Hypergraph partitioning techniques will overcome the shortcomings of the graph partitioning technique. This paper addresses the efficient parallelization of matrix-vector multiplication through hypergraph partitioning techniques using CUDA GPU-based parallel computing. CUDA (compute unified device architecture) is a parallel computing platform and programming model that was created by NVIDIA and implemented by the GPU (graphics processing unit).

Three-dimensional nanometer scale analyses of precipitate structures and local compositions in titanium aluminide engineering alloys

NASA Astrophysics Data System (ADS)

Gerstl, Stephan S. A.

Titanium aluminide (TiAl) alloys are among the fastest developing class of materials for use in high temperature structural applications. Their low density and high strength make them excellent candidates for both engine and airframe applications. Creep properties of TiAl alloys, however, have been a limiting factor in applying the material to a larger commercial market. In this research, nanometer scale compositional and structural analyses of several TiAl alloys, ranging from model Ti-Al-C ternary alloys to putative commercial alloys with 10 components are investigated utilizing three dimensional atom probe (3DAP) and transmission electron microscopies. Nanometer sized borides, silicides, and carbide precipitates are involved in strengthening TiAl alloys, however, chemical partitioning measurements reveal oxygen concentrations up to 14 at. % within the precipitate phases, resulting in the realization of oxycarbide formation contributing to the precipitation strengthening of TiAl alloys. The local compositions of lamellar microstructures and a variety of precipitates in the TiAl system, including boride, silicide, binary carbides, and intermetallic carbides are investigated. Chemical partitioning of the microalloying elements between the alpha2/gamma lamellar phases, and the precipitate/gamma-matrix phases are determined. Both W and Hf have been shown to exhibit a near interfacial excess of 0.26 and 0.35 atoms nm-2 respectively within ca. 7 nm of lamellar interfaces in a complex TiAl alloy. In the case of needle-shaped perovskite Ti3AlC carbide precipitates, periodic domain boundaries are observed 5.3+/-0.8 nm apart along their growth axis parallel to the TiAl[001] crystallographic direction with concomitant composition variations after 24 hrs. at 800°C.

Importance of partitioning membranes of the brain and the influence of the neck in head injury modelling.

PubMed

Kumaresan, S; Radhakrishnan, S

1996-01-01

A head injury model consisting of the skull, the CSF, the brain and its partitioning membranes and the neck region is simulated by considering its near actual geometry. Three-dimensional finite-element analysis is carried out to investigate the influence of the partitioning membranes of the brain and the neck in head injury analysis through free-vibration analysis and transient analysis. In free-vibration analysis, the first five modal frequencies are calculated, and in transient analysis intracranial pressure and maximum shear stress in the brain are determined for a given occipital impact load.

Random Partition Distribution Indexed by Pairwise Information

PubMed Central

Dahl, David B.; Day, Ryan; Tsai, Jerry W.

2017-01-01

We propose a random partition distribution indexed by pairwise similarity information such that partitions compatible with the similarities are given more probability. The use of pairwise similarities, in the form of distances, is common in some clustering algorithms (e.g., hierarchical clustering), but we show how to use this type of information to define a prior partition distribution for flexible Bayesian modeling. A defining feature of the distribution is that it allocates probability among partitions within a given number of subsets, but it does not shift probability among sets of partitions with different numbers of subsets. Our distribution places more probability on partitions that group similar items yet keeps the total probability of partitions with a given number of subsets constant. The distribution of the number of subsets (and its moments) is available in closed-form and is not a function of the similarities. Our formulation has an explicit probability mass function (with a tractable normalizing constant) so the full suite of MCMC methods may be used for posterior inference. We compare our distribution with several existing partition distributions, showing that our formulation has attractive properties. We provide three demonstrations to highlight the features and relative performance of our distribution. PMID:29276318

Prenatal stress and ethanol exposure produces inversion of sexual partner preference in mice.

PubMed

Popova, Nina K; Morozova, Maryana V; Amstislavskaya, Tamara G

2011-02-01

The presence of a sexually receptive female behind perforated transparent partition induced sexual arousal and specific behavior in male mice so they spent more time near partition in an attempt to make their way to the female. Three-chambered free-choice model was used to evaluate sexual partner preference. The main pattern of sexual preference was the time spent by a male mouse at the partition dividing female (F-partition time) versus a partition dividing male (M-partition time). Pregnant mice were given ethanol (11vol.%) for 1-21 gestational days, and were exposed to restraint stress (2h daily for 15-21 day of the gestation). Control pregnant mice had free access to water and food and were not stressed. Adult male offspring of ethanol and stress exposed dams (E+S) showed decreased F-partition time and increased M-partition time. Whereas F-partition time in all control mice prevailed over M-partition time, 78% E+S mice demonstrated prevailed M-partition time. E+S mice were more active in social interaction with juvenile male. No significant differences between E+S and control mice in the open field and novelty tests were revealed. Therefore, E+S exposure during dam gestation inverted sexual partner preference in male offspring, suggesting that stress and alcohol in pregnancy produces predisposition to homosexuality. Copyright © 2010 Elsevier Ireland Ltd. All rights reserved.

Numerical Analysis of Crack Tip Plasticity and History Effects under Mixed Mode Conditions

NASA Astrophysics Data System (ADS)

Lopez-Crespo, Pablo; Pommier, Sylvie

The plastic behaviour in the crack tip region has a strong influence on the fatigue life of engineering components. In general, residual stresses developed as a consequence of the plasticity being constrained around the crack tip have a significant role on both the direction of crack propagation and the propagation rate. Finite element methods (FEM) are commonly employed in order to model plasticity. However, if millions of cycles need to be modelled to predict the fatigue behaviour of a component, the method becomes computationally too expensive. By employing a multiscale approach, very precise analyses computed by FEM can be brought to a global scale. The data generated using the FEM enables us to identify a global cyclic elastic-plastic model for the crack tip region. Once this model is identified, it can be employed directly, with no need of additional FEM computations, resulting in fast computations. This is done by partitioning local displacement fields computed by FEM into intensity factors (global data) and spatial fields. A Karhunen-Loeve algorithm developed for image processing was employed for this purpose. In addition, the partitioning is done such as to distinguish into elastic and plastic components. Each of them is further divided into opening mode and shear mode parts. The plastic flow direction was determined with the above approach on a centre cracked panel subjected to a wide range of mixed-mode loading conditions. It was found to agree well with the maximum tangential stress criterion developed by Erdogan and Sih, provided that the loading direction is corrected for residual stresses. In this approach, residual stresses are measured at the global scale through internal intensity factors.

Storage assignment optimization in a multi-tier shuttle warehousing system

NASA Astrophysics Data System (ADS)

Wang, Yanyan; Mou, Shandong; Wu, Yaohua

2016-03-01

The current mathematical models for the storage assignment problem are generally established based on the traveling salesman problem(TSP), which has been widely applied in the conventional automated storage and retrieval system(AS/RS). However, the previous mathematical models in conventional AS/RS do not match multi-tier shuttle warehousing systems(MSWS) because the characteristics of parallel retrieval in multiple tiers and progressive vertical movement destroy the foundation of TSP. In this study, a two-stage open queuing network model in which shuttles and a lift are regarded as servers at different stages is proposed to analyze system performance in the terms of shuttle waiting period (SWP) and lift idle period (LIP) during transaction cycle time. A mean arrival time difference matrix for pairwise stock keeping units(SKUs) is presented to determine the mean waiting time and queue length to optimize the storage assignment problem on the basis of SKU correlation. The decomposition method is applied to analyze the interactions among outbound task time, SWP, and LIP. The ant colony clustering algorithm is designed to determine storage partitions using clustering items. In addition, goods are assigned for storage according to the rearranging permutation and the combination of storage partitions in a 2D plane. This combination is derived based on the analysis results of the queuing network model and on three basic principles. The storage assignment method and its entire optimization algorithm method as applied in a MSWS are verified through a practical engineering project conducted in the tobacco industry. The applying results show that the total SWP and LIP can be reduced effectively to improve the utilization rates of all devices and to increase the throughput of the distribution center.

Asymmetrical Damage Partitioning in Bacteria: A Model for the Evolution of Stochasticity, Determinism, and Genetic Assimilation

PubMed Central

Chao, Lin; Rang, Camilla Ulla; Proenca, Audrey Menegaz; Chao, Jasper Ubirajara

2016-01-01

Non-genetic phenotypic variation is common in biological organisms. The variation is potentially beneficial if the environment is changing. If the benefit is large, selection can favor the evolution of genetic assimilation, the process by which the expression of a trait is transferred from environmental to genetic control. Genetic assimilation is an important evolutionary transition, but it is poorly understood because the fitness costs and benefits of variation are often unknown. Here we show that the partitioning of damage by a mother bacterium to its two daughters can evolve through genetic assimilation. Bacterial phenotypes are also highly variable. Because gene-regulating elements can have low copy numbers, the variation is attributed to stochastic sampling. Extant Escherichia coli partition asymmetrically and deterministically more damage to the old daughter, the one receiving the mother’s old pole. By modeling in silico damage partitioning in a population, we show that deterministic asymmetry is advantageous because it increases fitness variance and hence the efficiency of natural selection. However, we find that symmetrical but stochastic partitioning can be similarly beneficial. To examine why bacteria evolved deterministic asymmetry, we modeled the effect of damage anchored to the mother’s old pole. While anchored damage strengthens selection for asymmetry by creating additional fitness variance, it has the opposite effect on symmetry. The difference results because anchored damage reinforces the polarization of partitioning in asymmetric bacteria. In symmetric bacteria, it dilutes the polarization. Thus, stochasticity alone may have protected early bacteria from damage, but deterministic asymmetry has evolved to be equally important in extant bacteria. We estimate that 47% of damage partitioning is deterministic in E. coli. We suggest that the evolution of deterministic asymmetry from stochasticity offers an example of Waddington’s genetic assimilation. Our model is able to quantify the evolution of the assimilation because it characterizes the fitness consequences of variation. PMID:26761487

Asymmetrical Damage Partitioning in Bacteria: A Model for the Evolution of Stochasticity, Determinism, and Genetic Assimilation.

PubMed

Chao, Lin; Rang, Camilla Ulla; Proenca, Audrey Menegaz; Chao, Jasper Ubirajara

2016-01-01

Non-genetic phenotypic variation is common in biological organisms. The variation is potentially beneficial if the environment is changing. If the benefit is large, selection can favor the evolution of genetic assimilation, the process by which the expression of a trait is transferred from environmental to genetic control. Genetic assimilation is an important evolutionary transition, but it is poorly understood because the fitness costs and benefits of variation are often unknown. Here we show that the partitioning of damage by a mother bacterium to its two daughters can evolve through genetic assimilation. Bacterial phenotypes are also highly variable. Because gene-regulating elements can have low copy numbers, the variation is attributed to stochastic sampling. Extant Escherichia coli partition asymmetrically and deterministically more damage to the old daughter, the one receiving the mother's old pole. By modeling in silico damage partitioning in a population, we show that deterministic asymmetry is advantageous because it increases fitness variance and hence the efficiency of natural selection. However, we find that symmetrical but stochastic partitioning can be similarly beneficial. To examine why bacteria evolved deterministic asymmetry, we modeled the effect of damage anchored to the mother's old pole. While anchored damage strengthens selection for asymmetry by creating additional fitness variance, it has the opposite effect on symmetry. The difference results because anchored damage reinforces the polarization of partitioning in asymmetric bacteria. In symmetric bacteria, it dilutes the polarization. Thus, stochasticity alone may have protected early bacteria from damage, but deterministic asymmetry has evolved to be equally important in extant bacteria. We estimate that 47% of damage partitioning is deterministic in E. coli. We suggest that the evolution of deterministic asymmetry from stochasticity offers an example of Waddington's genetic assimilation. Our model is able to quantify the evolution of the assimilation because it characterizes the fitness consequences of variation.

The importance of having an appropriate relational data segmentation in ATLAS

NASA Astrophysics Data System (ADS)

Dimitrov, G.

2015-12-01

In this paper we describe specific technical solutions put in place in various database applications of the ATLAS experiment at LHC where we make use of several partitioning techniques available in Oracle 11g. With the broadly used range partitioning and its option of automatic interval partitioning we add our own logic in PLSQL procedures and scheduler jobs to sustain data sliding windows in order to enforce various data retention policies. We also make use of the new Oracle 11g reference partitioning in the Nightly Build System to achieve uniform data segmentation. However the most challenging issue was to segment the data of the new ATLAS Distributed Data Management system (Rucio), which resulted in tens of thousands list type partitions and sub-partitions. Partition and sub-partition management, index strategy, statistics gathering and queries execution plan stability are important factors when choosing an appropriate physical model for the application data management. The so-far accumulated knowledge and analysis on the new Oracle 12c version features that could be beneficial will be shared with the audience.

Graph Partitioning for Parallel Applications in Heterogeneous Grid Environments

NASA Technical Reports Server (NTRS)

Bisws, Rupak; Kumar, Shailendra; Das, Sajal K.; Biegel, Bryan (Technical Monitor)

2002-01-01

The problem of partitioning irregular graphs and meshes for parallel computations on homogeneous systems has been extensively studied. However, these partitioning schemes fail when the target system architecture exhibits heterogeneity in resource characteristics. With the emergence of technologies such as the Grid, it is imperative to study the partitioning problem taking into consideration the differing capabilities of such distributed heterogeneous systems. In our model, the heterogeneous system consists of processors with varying processing power and an underlying non-uniform communication network. We present in this paper a novel multilevel partitioning scheme for irregular graphs and meshes, that takes into account issues pertinent to Grid computing environments. Our partitioning algorithm, called MiniMax, generates and maps partitions onto a heterogeneous system with the objective of minimizing the maximum execution time of the parallel distributed application. For experimental performance study, we have considered both a realistic mesh problem from NASA as well as synthetic workloads. Simulation results demonstrate that MiniMax generates high quality partitions for various classes of applications targeted for parallel execution in a distributed heterogeneous environment.

Computer modeling and design of diagnostic workstations and radiology reading rooms

NASA Astrophysics Data System (ADS)

Ratib, Osman M.; Amato, Carlos L.; Balbona, Joseph A.; Boots, Kevin; Valentino, Daniel J.

2000-05-01

We used 3D modeling techniques to design and evaluate the ergonomics of diagnostic workstation and radiology reading room in the planning phase of building a new hospital at UCLA. Given serious space limitations, the challenge was to provide more optimal working environment for radiologists in a crowded and busy environment. A particular attention was given to flexibility, lighting condition and noise reduction in rooms shared by multiple users performing diagnostic tasks as well as regular clinical conferences. Re-engineering workspace ergonomics rely on the integration of new technologies, custom designed cabinets, indirect lighting, sound-absorbent partitioning and geometric arrangement of workstations to allow better privacy while optimizing space occupation. Innovations included adjustable flat monitors, integration of videoconferencing and voice recognition, control monitor and retractable keyboard for optimal space utilization. An overhead compartment protecting the monitors from ambient light is also used as accessory lightbox and rear-view projection screen for conferences.

Comparison of modeling approaches for carbon partitioning: Impact on estimates of global net primary production and equilibrium biomass of woody vegetation from MODIS GPP

Treesearch

Takeshi Ise; Creighton M. Litton; Christian P. Giardina; Akihiko Ito

2010-01-01

Partitioning of gross primary production (GPP) to aboveground versus belowground, to growth versus respiration, and to short versus long�]lived tissues exerts a strong influence on ecosystem structure and function, with potentially large implications for the global carbon budget. A recent meta-analysis of forest ecosystems suggests that carbon partitioning...

An efficient approach for treating composition-dependent diffusion within organic particles

DOE PAGES

O'Meara, Simon; Topping, David O.; Zaveri, Rahul A.; ...

2017-09-07

Mounting evidence demonstrates that under certain conditions the rate of component partitioning between the gas and particle phase in atmospheric organic aerosol is limited by particle-phase diffusion. To date, however, particle-phase diffusion has not been incorporated into regional atmospheric models. An analytical rather than numerical solution to diffusion through organic particulate matter is desirable because of its comparatively small computational expense in regional models. Current analytical models assume diffusion to be independent of composition and therefore use a constant diffusion coefficient. To realistically model diffusion, however, it should be composition-dependent (e.g. due to the partitioning of components that plasticise, vitrifymore » or solidify). This study assesses the modelling capability of an analytical solution to diffusion corrected to account for composition dependence against a numerical solution. Results show reasonable agreement when the gas-phase saturation ratio of a partitioning component is constant and particle-phase diffusion limits partitioning rate (<10% discrepancy in estimated radius change). However, when the saturation ratio of the partitioning component varies, a generally applicable correction cannot be found, indicating that existing methodologies are incapable of deriving a general solution. Until such time as a general solution is found, caution should be given to sensitivity studies that assume constant diffusivity. Furthermore, the correction was implemented in the polydisperse, multi-process Model for Simulating Aerosol Interactions and Chemistry (MOSAIC) and is used to illustrate how the evolution of number size distribution may be accelerated by condensation of a plasticising component onto viscous organic particles.« less

An efficient approach for treating composition-dependent diffusion within organic particles

DOE Office of Scientific and Technical Information (OSTI.GOV)

O'Meara, Simon; Topping, David O.; Zaveri, Rahul A.

Mounting evidence demonstrates that under certain conditions the rate of component partitioning between the gas and particle phase in atmospheric organic aerosol is limited by particle-phase diffusion. To date, however, particle-phase diffusion has not been incorporated into regional atmospheric models. An analytical rather than numerical solution to diffusion through organic particulate matter is desirable because of its comparatively small computational expense in regional models. Current analytical models assume diffusion to be independent of composition and therefore use a constant diffusion coefficient. To realistically model diffusion, however, it should be composition-dependent (e.g. due to the partitioning of components that plasticise, vitrifymore » or solidify). This study assesses the modelling capability of an analytical solution to diffusion corrected to account for composition dependence against a numerical solution. Results show reasonable agreement when the gas-phase saturation ratio of a partitioning component is constant and particle-phase diffusion limits partitioning rate (<10% discrepancy in estimated radius change). However, when the saturation ratio of the partitioning component varies, a generally applicable correction cannot be found, indicating that existing methodologies are incapable of deriving a general solution. Until such time as a general solution is found, caution should be given to sensitivity studies that assume constant diffusivity. Furthermore, the correction was implemented in the polydisperse, multi-process Model for Simulating Aerosol Interactions and Chemistry (MOSAIC) and is used to illustrate how the evolution of number size distribution may be accelerated by condensation of a plasticising component onto viscous organic particles.« less

Dynamically heterogenous partitions and phylogenetic inference: an evaluation of analytical strategies with cytochrome b and ND6 gene sequences in cranes.

PubMed

Krajewski, C; Fain, M G; Buckley, L; King, D G

1999-11-01

ki ctes over whether molecular sequence data should be partitioned for phylogenetic analysis often confound two types of heterogeneity among partitions. We distinguish historical heterogeneity (i.e., different partitions have different evolutionary relationships) from dynamic heterogeneity (i.e., different partitions show different patterns of sequence evolution) and explore the impact of the latter on phylogenetic accuracy and precision with a two-gene, mitochondrial data set for cranes. The well-established phylogeny of cranes allows us to contrast tree-based estimates of relevant parameter values with estimates based on pairwise comparisons and to ascertain the effects of incorporating different amounts of process information into phylogenetic estimates. We show that codon positions in the cytochrome b and NADH dehydrogenase subunit 6 genes are dynamically heterogenous under both Poisson and invariable-sites + gamma-rates versions of the F84 model and that heterogeneity includes variation in base composition and transition bias as well as substitution rate. Estimates of transition-bias and relative-rate parameters from pairwise sequence comparisons were comparable to those obtained as tree-based maximum likelihood estimates. Neither rate-category nor mixed-model partitioning strategies resulted in a loss of phylogenetic precision relative to unpartitioned analyses. We suggest that weighted-average distances provide a computationally feasible alternative to direct maximum likelihood estimates of phylogeny for mixed-model analyses of large, dynamically heterogenous data sets. Copyright 1999 Academic Press.

Atmospheric concentrations and gas-particle partitioning of PCDD/Fs and dioxin-like PCBs around Hochiminh city.

PubMed

Trinh, Minh Man; Tsai, Ching Lan; Hien, To Thi; Thuan, Ngo Thi; Chi, Kai Hsien; Lien, Chien Guo; Chang, Moo Been

2018-07-01

Atmospheric PCDD/Fs and dl-PCBs samples were collected in Hochiminh city, Vietnam to address the effect of meteorological parameters, especially rainfall, on the occurrence and gas/particle partitioning of these persistent organic pollutants. The results indicate that PCDD/Fs and dl-PCBs concentrations in industrial site are higher than those measured in commercial and rural sites during both rainy and dry seasons. In terms of mass concentration, ambient PCDD/F levels measured in dry season are significantly higher than those measured in rainy season while dl-PCB levels do not vary significantly between rainy and dry seasons. The difference could be attributed to different gas/particle partitioning characteristics between PCDD/Fs and dl-PCBs. PCDD/Fs are found to be mainly distributed in particle phase while dl- PCBs are predominantly distributed in gas phase in both rainy and dry seasons. Additionally, Junge-Pankow and Harner-Bidleman models are applied to better understand the gas/particle partitioning of these pollutants in atmosphere. As a results, both PCDD/Fs and dl-PCBs are under non-equilibrium gas/particle partitioning condition, and PCDD/Fs tend to reach equilibrium easier in rainy season while there are no clear trend for dl-PCBs. Harner-Bidleman model performs better in evaluating the gas/particle partitioning of PCDD/Fs while Junge-Pankow model results in better prediction for dl-PCBs. Copyright © 2018 Elsevier Ltd. All rights reserved.

Composition of the core from gallium metal–silicate partitioning experiments

DOE PAGES

Blanchard, I.; Badro, J.; Siebert, J.; ...

2015-07-24

We present gallium concentration (normalized to CI chondrites) in the mantle is at the same level as that of lithophile elements with similar volatility, implying that there must be little to no gallium in Earth's core. Metal-silicate partitioning experiments, however, have shown that gallium is a moderately siderophile element and should be therefore depleted in the mantle by core formation. Moreover, gallium concentrations in the mantle (4 ppm) are too high to be only brought by the late veneer; and neither pressure, nor temperature, nor silicate composition has a large enough effect on gallium partitioning to make it lithophile. Wemore » therefore systematically investigated the effect of core composition (light element content) on the partitioning of gallium by carrying out metal–silicate partitioning experiments in a piston–cylinder press at 2 GPa between 1673 K and 2073 K. Four light elements (Si, O, S, C) were considered, and their effect was found to be sufficiently strong to make gallium lithophile. The partitioning of gallium was then modeled and parameterized as a function of pressure, temperature, redox and core composition. A continuous core formation model was used to track the evolution of gallium partitioning during core formation, for various magma ocean depths, geotherms, core light element contents, and magma ocean composition (redox) during accretion. The only model for which the final gallium concentration in the silicate Earth matched the observed value is the one involving a light-element rich core equilibrating in a FeO-rich deep magma ocean (>1300 km) with a final pressure of at least 50 GPa. More specifically, the incorporation of S and C in the core provided successful models only for concentrations that lie far beyond their allowable cosmochemical or geophysical limits, whereas realistic O and Si amounts (less than 5 wt.%) in the core provided successful models for magma oceans deeper that 1300 km. In conclusion, these results offer a strong argument for an O- and Si-rich core, formed in a deep terrestrial magma ocean, along with oxidizing conditions.« less

Development of the Functional Flow Block Diagram for the J-2X Rocket Engine System

NASA Technical Reports Server (NTRS)

White, Thomas; Stoller, Sandra L.; Greene, WIlliam D.; Christenson, Rick L.; Bowen, Barry C.

2007-01-01

The J-2X program calls for the upgrade of the Apollo-era Rocketdyne J-2 engine to higher power levels, using new materials and manufacturing techniques, and with more restrictive safety and reliability requirements than prior human-rated engines in NASA history. Such requirements demand a comprehensive systems engineering effort to ensure success. Pratt & Whitney Rocketdyne system engineers performed a functional analysis of the engine to establish the functional architecture. J-2X functions were captured in six major operational blocks. Each block was divided into sub-blocks or states. In each sub-block, functions necessary to perform each state were determined. A functional engine schematic consistent with the fidelity of the system model was defined for this analysis. The blocks, sub-blocks, and functions were sequentially numbered to differentiate the states in which the function were performed and to indicate the sequence of events. The Engine System was functionally partitioned, to provide separate and unique functional operators. Establishing unique functional operators as work output of the System Architecture process is novel in Liquid Propulsion Engine design. Each functional operator was described such that its unique functionality was identified. The decomposed functions were then allocated to the functional operators both of which were the inputs to the subsystem or component performance specifications. PWR also used a novel approach to identify and map the engine functional requirements to customer-specified functions. The final result was a comprehensive Functional Flow Block Diagram (FFBD) for the J-2X Engine System, decomposed to the component level and mapped to all functional requirements. This FFBD greatly facilitates component specification development, providing a well-defined trade space for functional trades at the subsystem and component level. It also provides a framework for function-based failure modes and effects analysis (FMEA), and a rigorous baseline for the functional architecture.

Quantitative structure-activity relationship for the partition coefficient of hydrophobic compounds between silicone oil and air.

PubMed

Qu, Yanfei; Ma, Yongwen; Wan, Jinquan; Wang, Yan

2018-06-01

The silicon oil-air partition coefficients (K SiO/A ) of hydrophobic compounds are vital parameters for applying silicone oil as non-aqueous-phase liquid in partitioning bioreactors. Due to the limited number of K SiO/A values determined by experiment for hydrophobic compounds, there is an urgent need to model the K SiO/A values for unknown chemicals. In the present study, we developed a universal quantitative structure-activity relationship (QSAR) model using a sequential approach with macro-constitutional and micromolecular descriptors for silicone oil-air partition coefficients (K SiO/A ) of hydrophobic compounds with large structural variance. The geometry optimization and vibrational frequencies of each chemical were calculated using the hybrid density functional theory at the B3LYP/6-311G** level. Several quantum chemical parameters that reflect various intermolecular interactions as well as hydrophobicity were selected to develop QSAR model. The result indicates that a regression model derived from logK SiO/A , the number of non-hydrogen atoms (#nonHatoms) and energy gap of E LUMO and E HOMO (E LUMO -E HOMO ) could explain the partitioning mechanism of hydrophobic compounds between silicone oil and air. The correlation coefficient R 2 of the model is 0.922, and the internal and external validation coefficient, Q 2 LOO and Q 2 ext , are 0.91 and 0.89 respectively, implying that the model has satisfactory goodness-of-fit, robustness, and predictive ability and thus provides a robust predictive tool to estimate the logK SiO/A values for chemicals in application domain. The applicability domain of the model was visualized by the Williams plot.

Statistical Systems with Z

NASA Astrophysics Data System (ADS)

William, Peter

In this dissertation several two dimensional statistical systems exhibiting discrete Z(n) symmetries are studied. For this purpose a newly developed algorithm to compute the partition function of these models exactly is utilized. The zeros of the partition function are examined in order to obtain information about the observable quantities at the critical point. This occurs in the form of critical exponents of the order parameters which characterize phenomena at the critical point. The correlation length exponent is found to agree very well with those computed from strong coupling expansions for the mass gap and with Monte Carlo results. In Feynman's path integral formalism the partition function of a statistical system can be related to the vacuum expectation value of the time ordered product of the observable quantities of the corresponding field theoretic model. Hence a generalization of ordinary scale invariance in the form of conformal invariance is focussed upon. This principle is very suitably applicable, in the case of two dimensional statistical models undergoing second order phase transitions at criticality. The conformal anomaly specifies the universality class to which these models belong. From an evaluation of the partition function, the free energy at criticality is computed, to determine the conformal anomaly of these models. The conformal anomaly for all the models considered here are in good agreement with the predicted values.

Multivariate regression model for partitioning tree volume of white oak into round-product classes

Treesearch

Daniel A. Yaussy; David L. Sonderman

1984-01-01

Describes the development of multivariate equations that predict the expected cubic volume of four round-product classes from independent variables composed of individual tree-quality characteristics. Although the model has limited application at this time, it does demonstrate the feasibility of partitioning total tree cubic volume into round-product classes based on...

An empirical study of statistical properties of variance partition coefficients for multi-level logistic regression models

USGS Publications Warehouse

Li, Ji; Gray, B.R.; Bates, D.M.

2008-01-01

Partitioning the variance of a response by design levels is challenging for binomial and other discrete outcomes. Goldstein (2003) proposed four definitions for variance partitioning coefficients (VPC) under a two-level logistic regression model. In this study, we explicitly derived formulae for multi-level logistic regression model and subsequently studied the distributional properties of the calculated VPCs. Using simulations and a vegetation dataset, we demonstrated associations between different VPC definitions, the importance of methods for estimating VPCs (by comparing VPC obtained using Laplace and penalized quasilikehood methods), and bivariate dependence between VPCs calculated at different levels. Such an empirical study lends an immediate support to wider applications of VPC in scientific data analysis.

Solute partitioning under continuous cooling conditions as a cooling rate indicator. [in lunar rocks

NASA Technical Reports Server (NTRS)

Onorato, P. I. K.; Hopper, R. W.; Yinnon, H.; Uhlmann, D. R.; Taylor, L. A.; Garrison, J. R.; Hunter, R.

1981-01-01

A model of solute partitioning in a finite body under conditions of continuous cooling is developed for the determination of cooling rates from concentration profile data, and applied to the partitioning of zirconium between ilmenite and ulvospinel in the Apollo 15 Elbow Crater rocks. Partitioning in a layered composite solid is described numerically in terms of concentration profiles and diffusion coefficients which are functions of time and temperature, respectively; a program based on the model can be used to calculate concentration profiles for various assumed cooling rates given the diffusion coefficients in the two phases and the equilibrium partitioning ratio over a range of temperatures. In the case of the Elbow Rock gabbros, the cooling rates are calculated from measured concentration ratios 10 microns from the interphase boundaries under the assumptions of uniform and equilibrium initial conditions at various starting temperatures. It is shown that the specimens could not have had uniform concentrations profiles at the previously suggested initial temperature of 1350 K. It is concluded that even under conditions where the initial temperature, grain sizes and solute diffusion coefficients are not well characterized, the model can be used to estimate the cooling rate of a grain assemblage to within an order of magnitude.

Intersecting surface defects and instanton partition functions

DOE PAGES

Pan, Yiwen; Peelaers, Wolfger

2017-07-14

We analyze intersecting surface defects inserted in interacting four-dimensional N = 2 supersymmetric quantum field theories. We employ the realization of a class of such systems as the infrared xed points of renormalization group flows from larger theories, triggered by perturbed Seiberg-Witten monopole-like con gurations, to compute their partition functions. These results are cast into the form of a partition function of 4d/2d/0d coupled systems. In conclusion, our computations provide concrete expressions for the instanton partition function in the presence of intersecting defects and we study the corresponding ADHM model.

Intersecting surface defects and instanton partition functions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pan, Yiwen; Peelaers, Wolfger

We analyze intersecting surface defects inserted in interacting four-dimensional N = 2 supersymmetric quantum field theories. We employ the realization of a class of such systems as the infrared xed points of renormalization group flows from larger theories, triggered by perturbed Seiberg-Witten monopole-like con gurations, to compute their partition functions. These results are cast into the form of a partition function of 4d/2d/0d coupled systems. In conclusion, our computations provide concrete expressions for the instanton partition function in the presence of intersecting defects and we study the corresponding ADHM model.

Partitioning in Avionics Architectures: Requirements, Mechanisms, and Assurance

NASA Technical Reports Server (NTRS)

Rushby, John

1999-01-01

Automated aircraft control has traditionally been divided into distinct "functions" that are implemented separately (e.g., autopilot, autothrottle, flight management); each function has its own fault-tolerant computer system, and dependencies among different functions are generally limited to the exchange of sensor and control data. A by-product of this "federated" architecture is that faults are strongly contained within the computer system of the function where they occur and cannot readily propagate to affect the operation of other functions. More modern avionics architectures contemplate supporting multiple functions on a single, shared, fault-tolerant computer system where natural fault containment boundaries are less sharply defined. Partitioning uses appropriate hardware and software mechanisms to restore strong fault containment to such integrated architectures. This report examines the requirements for partitioning, mechanisms for their realization, and issues in providing assurance for partitioning. Because partitioning shares some concerns with computer security, security models are reviewed and compared with the concerns of partitioning.

Gas-particle partitioning of alcohol vapors on organic aerosols.

PubMed

Chan, Lap P; Lee, Alex K Y; Chan, Chak K

2010-01-01

Single particle levitation using an electrodynamic balance (EDB) has been found to give accurate and direct hygroscopic measurements (gas-particle partitioning of water) for a number of inorganic and organic aerosol systems. In this paper, we extend the use of an EDB to examine the gas-particle partitioning of volatile to semivolatile alcohols, including methanol, n-butanol, n-octanol, and n-decanol, on levitated oleic acid particles. The measured K(p) agreed with Pankow's absorptive partitioning model. At high n-butanol vapor concentrations (10(3) ppm), the uptake of n-butanol reduced the average molecular-weight of the oleic acid particle appreciably and hence increased the K(p) according to Pankow's equation. Moreover, the hygroscopicity of mixed oleic acid/n-butanol particles was higher than the predictions given by the UNIFAC model (molecular group contribution method) and the ZSR equation (additive rule), presumably due to molecular interactions between the chemical species in the mixed particles. Despite the high vapor concentrations used, these findings warrant further research on the partitioning of atmospheric organic vapors (K(p)) near sources and how collectively they affect the hygroscopic properties of organic aerosols.

New Parallel Algorithms for Landscape Evolution Model

NASA Astrophysics Data System (ADS)

Jin, Y.; Zhang, H.; Shi, Y.

2017-12-01

Most landscape evolution models (LEM) developed in the last two decades solve the diffusion equation to simulate the transportation of surface sediments. This numerical approach is difficult to parallelize due to the computation of drainage area for each node, which needs huge amount of communication if run in parallel. In order to overcome this difficulty, we developed two parallel algorithms for LEM with a stream net. One algorithm handles the partition of grid with traditional methods and applies an efficient global reduction algorithm to do the computation of drainage areas and transport rates for the stream net; the other algorithm is based on a new partition algorithm, which partitions the nodes in catchments between processes first, and then partitions the cells according to the partition of nodes. Both methods focus on decreasing communication between processes and take the advantage of massive computing techniques, and numerical experiments show that they are both adequate to handle large scale problems with millions of cells. We implemented the two algorithms in our program based on the widely used finite element library deal.II, so that it can be easily coupled with ASPECT.

Partition of volatile organic compounds from air and from water into plant cuticular matrix: An LFER analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Platts, J.A.; Abraham, M.H.

The partitioning of organic compounds between air and foliage and between water and foliage is of considerable environmental interest. The purpose of this work is to show that partitioning into the cuticular matrix of one particular species can be satisfactorily modeled by general equations the authors have previously developed and, hence, that the same general equations could be used to model partitioning into other plant materials of the same or different species. The general equations are linear free energy relationships that employ descriptors for polarity/polarizability, hydrogen bond acidity and basicity, dispersive effects, and volume. They have been applied to themore » partition of 62 very varied organic compounds between cuticular matrix of the tomato fruit, Lycopersicon esculentum, and either air (MX{sub a}) or water (MX{sub w}). Values of log MX{sub a} covering a range of 12.4 log units are correlated with a standard deviation of 0.232 log unit, and values of log MX{sub w} covering a range of 7.6 log unit are correlated with an SD of 0.236 log unit. Possibilities are discussed for the prediction of new air-plant cuticular matrix and water-plant cuticular matrix partition values on the basis of the equations developed.« less

Global and Local Partitioning of the Charge Transferred in the Parr-Pearson Model.

PubMed

Orozco-Valencia, Angel Ulises; Gázquez, José L; Vela, Alberto

2017-05-25

Through a simple proposal, the charge transfer obtained from the cornerstone theory of Parr and Pearson is partitioned, for each reactant, in two channels: an electrophilic, through which the species accepts electrons, and the other, a nucleophilic, where the species donates electrons. It is shown that this global model allows us to determine unambiguously the charge-transfer mechanism prevailing in a given reaction. The partitioning is extended to include local effects through the Fukui functions of the reactants. This local model is applied to several emblematic reactions in organic and inorganic chemistry, and we show that besides improving the correlations obtained with the global model it provides valuable information concerning the atoms in the reactants playing the most important roles in the reaction and thus improving our understanding of the reaction under study.

Insights into molecular architecture of terpenes using small angle neutron scattering

NASA Astrophysics Data System (ADS)

Rai, Durgesh K.; Annamraju, Aparna; Pingali, Sai Venkatesh; O'Neill, Hugh M.; Mewalal, Ritesh; Gunter, Lee E.; Tuskan, Gerald A.

Understanding macromolecular architectures is vital to engineering prospective terpene candidates for advanced biofuels. Eucalyptus plants store terpenes in specialized cavity-like structures in the leaves called oil glands, which comprises of volatile (VTs) and non-volatile (NVTs) terpenes. Using small-angle neutron scattering, we have investigated the structure and phase behavior of the supramolecular assembly formed by Geranyl beta-D-glucoside (GDG), a NVT and compare the results with that of beta-octyl glucoside (BOG). The formation of micellar structures was observed in the concentration range of 0.5-5 v/v% in water using small angle neutron scattering (SANS) where Schultz sphere model was used in quantifying structural parameters of micelles. SANS studies determine that GDG and BOG behave like amphiphiles forming micellar structures in aqueous solution. The micelles swell upon addition of alpha-Pinene (AP) indicating partition to the core region of the micelles. The general behavior of the micellar growth after partitioning of AP to form thermodynamically stable sizes varies with the NVT concentration. Our studies reveal that the presence of steric hindrance in the GDG via the unsaturated bonds could help stabilize VTs inside the oil glands. LDRD project LOIS ID 7428, SNS, CSMB, HFIR, ORNL, DOE Office of Science User Facilities.

Structured Ordinary Least Squares: A Sufficient Dimension Reduction approach for regressions with partitioned predictors and heterogeneous units.

PubMed

Liu, Yang; Chiaromonte, Francesca; Li, Bing

2017-06-01

In many scientific and engineering fields, advanced experimental and computing technologies are producing data that are not just high dimensional, but also internally structured. For instance, statistical units may have heterogeneous origins from distinct studies or subpopulations, and features may be naturally partitioned based on experimental platforms generating them, or on information available about their roles in a given phenomenon. In a regression analysis, exploiting this known structure in the predictor dimension reduction stage that precedes modeling can be an effective way to integrate diverse data. To pursue this, we propose a novel Sufficient Dimension Reduction (SDR) approach that we call structured Ordinary Least Squares (sOLS). This combines ideas from existing SDR literature to merge reductions performed within groups of samples and/or predictors. In particular, it leads to a version of OLS for grouped predictors that requires far less computation than recently proposed groupwise SDR procedures, and provides an informal yet effective variable selection tool in these settings. We demonstrate the performance of sOLS by simulation and present a first application to genomic data. The R package "sSDR," publicly available on CRAN, includes all procedures necessary to implement the sOLS approach. © 2016, The International Biometric Society.

The Partition Function in the Four-Dimensional Schwarz-Type Topological Half-Flat Two-Form Gravity

NASA Astrophysics Data System (ADS)

Abe, Mitsuko

We derive the partition functions of the Schwarz-type four-dimensional topological half-flat two-form gravity model on K3-surface or T4 up to on-shell one-loop corrections. In this model the bosonic moduli spaces describe an equivalent class of a trio of the Einstein-Kähler forms (the hyper-Kähler forms). The integrand of the partition function is represented by the product of some bar ∂ -torsions. bar ∂ -torsion is the extension of R-torsion for the de Rham complex to that for the bar ∂ -complex of a complex analytic manifold.

Time-partitioning simulation models for calculation on parallel computers

NASA Technical Reports Server (NTRS)

Milner, Edward J.; Blech, Richard A.; Chima, Rodrick V.

1987-01-01

A technique allowing time-staggered solution of partial differential equations is presented in this report. Using this technique, called time-partitioning, simulation execution speedup is proportional to the number of processors used because all processors operate simultaneously, with each updating of the solution grid at a different time point. The technique is limited by neither the number of processors available nor by the dimension of the solution grid. Time-partitioning was used to obtain the flow pattern through a cascade of airfoils, modeled by the Euler partial differential equations. An execution speedup factor of 1.77 was achieved using a two processor Cray X-MP/24 computer.

Experimental partitioning of rare earth elements and scandium among armalcolite, ilmenite, olivine and mare basalt liquid

NASA Technical Reports Server (NTRS)

Irving, A. J.; Merrill, R. B.; Singleton, D. E.

1978-01-01

An experimental study was carried out to measure partition coefficients for two rare-earth elements (Sm and Tm) and Sc among armalcolite, ilmenite, olivine and liquid coexisting in a system modeled on high-Ti mare basalt 74275. This 'primitive' sample was chosen for study because its major and trace element chemistry as well as its equilibrium phase relations at atmospheric pressure are known from previous studies. Beta-track analytical techniques were used so that partition coefficients could be measured in an environment whose bulk trace element composition is similar to that of the natural basalt. Partition coefficients for Cr and Mn were determined in the same experiments by microprobe analysis. The only equilibrium partial melting model appears to be one in which ilmenite is initially present in the source region but is consumed by melting before segregation of the high-Ti mare basalt liquid from the residue.

Copula-based analysis of rhythm

NASA Astrophysics Data System (ADS)

García, J. E.; González-López, V. A.; Viola, M. L. Lanfredi

2016-06-01

In this paper we establish stochastic profiles of the rhythm for three languages: English, Japanese and Spanish. We model the increase or decrease of the acoustical energy, collected into three bands coming from the acoustic signal. The number of parameters needed to specify a discrete multivariate Markov chain grows exponentially with the order and dimension of the chain. In this case the size of the database is not large enough for a consistent estimation of the model. We apply a strategy to estimate a multivariate process with an order greater than the order achieved using standard procedures. The new strategy consist on obtaining a partition of the state space which is constructed from a combination of the partitions corresponding to the three marginal processes, one for each band of energy, and the partition coming from to the multivariate Markov chain. Then, all the partitions are linked using a copula, in order to estimate the transition probabilities.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Blanchard, I.; Badro, J.; Siebert, J.

We present gallium concentration (normalized to CI chondrites) in the mantle is at the same level as that of lithophile elements with similar volatility, implying that there must be little to no gallium in Earth's core. Metal-silicate partitioning experiments, however, have shown that gallium is a moderately siderophile element and should be therefore depleted in the mantle by core formation. Moreover, gallium concentrations in the mantle (4 ppm) are too high to be only brought by the late veneer; and neither pressure, nor temperature, nor silicate composition has a large enough effect on gallium partitioning to make it lithophile. Wemore » therefore systematically investigated the effect of core composition (light element content) on the partitioning of gallium by carrying out metal–silicate partitioning experiments in a piston–cylinder press at 2 GPa between 1673 K and 2073 K. Four light elements (Si, O, S, C) were considered, and their effect was found to be sufficiently strong to make gallium lithophile. The partitioning of gallium was then modeled and parameterized as a function of pressure, temperature, redox and core composition. A continuous core formation model was used to track the evolution of gallium partitioning during core formation, for various magma ocean depths, geotherms, core light element contents, and magma ocean composition (redox) during accretion. The only model for which the final gallium concentration in the silicate Earth matched the observed value is the one involving a light-element rich core equilibrating in a FeO-rich deep magma ocean (>1300 km) with a final pressure of at least 50 GPa. More specifically, the incorporation of S and C in the core provided successful models only for concentrations that lie far beyond their allowable cosmochemical or geophysical limits, whereas realistic O and Si amounts (less than 5 wt.%) in the core provided successful models for magma oceans deeper that 1300 km. In conclusion, these results offer a strong argument for an O- and Si-rich core, formed in a deep terrestrial magma ocean, along with oxidizing conditions.« less

Effects of gas-wall partitioning in Teflon tubing and instrumentation on time-resolved measurements of gas-phase organic compounds

NASA Astrophysics Data System (ADS)

Pagonis, Demetrios; Krechmer, Jordan E.; de Gouw, Joost; Jimenez, Jose L.; Ziemann, Paul J.

2017-12-01

Recent studies have demonstrated that organic compounds can partition from the gas phase to the walls in Teflon environmental chambers and that the process can be modeled as absorptive partitioning. Here these studies were extended to investigate gas-wall partitioning of organic compounds in Teflon tubing and inside a proton-transfer-reaction mass spectrometer (PTR-MS) used to monitor compound concentrations. Rapid partitioning of C8-C14 2-ketones and C11-C16 1-alkenes was observed for compounds with saturation concentrations (c∗) in the range of 3 × 104 to 1 × 107 µg m-3, causing delays in instrument response to step-function changes in the concentration of compounds being measured. These delays vary proportionally with tubing length and diameter and inversely with flow rate and c∗. The gas-wall partitioning process that occurs in tubing is similar to what occurs in a gas chromatography column, and the measured delay times (analogous to retention times) were accurately described using a linear chromatography model where the walls were treated as an equivalent absorbing mass that is consistent with values determined for Teflon environmental chambers. The effect of PTR-MS surfaces on delay times was also quantified and incorporated into the model. The model predicts delays of an hour or more for semivolatile compounds measured under commonly employed conditions. These results and the model can enable better quantitative design of sampling systems, in particular when fast response is needed, such as for rapid transients, aircraft, or eddy covariance measurements. They may also allow estimation of c∗ values for unidentified organic compounds detected by mass spectrometry and could be employed to introduce differences in time series of compounds for use with factor analysis methods. Best practices are suggested for sampling organic compounds through Teflon tubing.

DNA denaturation through a model of the partition points on a one-dimensional lattice

NASA Astrophysics Data System (ADS)

Mejdani, R.; Huseini, H.

1994-08-01

We have shown that by using a model of the partition points gas on a one-dimensional lattice, we can study, besides the saturation curves obtained before for the enzyme kinetics, also the denaturation process, i.e. the breaking of the hydrogen bonds connecting the two strands, under treatment by heat of DNA. We think that this model, as a very simple model and mathematically transparent, can be advantageous for pedagogic goals or other theoretical investigations in chemistry or modern biology.

PAH concentrations simulated with the AURAMS-PAH chemical transport model over Canada and the USA

NASA Astrophysics Data System (ADS)

Galarneau, E.; Makar, P. A.; Zheng, Q.; Narayan, J.; Zhang, J.; Moran, M. D.; Bari, M. A.; Pathela, S.; Chen, A.; Chlumsky, R.

2013-07-01

The off-line Eulerian AURAMS chemical transport model was adapted to simulate the atmospheric fate of seven PAHs: phenanthrene, anthracene, fluoranthene, pyrene, benz[a]anthracene, chrysene + triphenylene, and benzo[a]pyrene. The model was then run for the year 2002 with hourly output on a~grid covering southern Canada and the continental USA with 42 km horizontal grid spacing. Model predictions were compared to ~ 5000 24 h average PAH measurements from 45 sites, eight of which also provided data on particle/gas partitioning which had been modelled using two alternative schemes. This is the first known regional modelling study for PAHs over a North American domain and the first modelling study at any scale to compare alternative particle/gas partitioning schemes against paired field measurements. Annual average modelled total (gas + particle) concentrations were statistically indistinguishable from measured values for fluoranthene, pyrene and benz[a]anthracene whereas the model underestimated concentrations of phenanthrene, anthracene and chrysene + triphenylene. Significance for benzo[a]pyrene performance was close to the statistical threshold and depended on the particle/gas partitioning scheme employed. On a day-to-day basis, the model simulated total PAH concentrations to the correct order of magnitude the majority of the time. Model performance differed substantially between measurement locations and the limited available evidence suggests that the model spatial resolution was too coarse to capture the distribution of concentrations in densely populated areas. A more detailed analysis of the factors influencing modelled particle/gas partitioning is warranted based on the findings in this study.

Environmental degradation of 316 stainless steel in high temperature low cycle fatigue

NASA Technical Reports Server (NTRS)

Kalluri, Sreeramesh; Manson, S. Stanford; Halford, Gary R.

1987-01-01

Procedures based on modification of the conventional Strainrange Partitioning method are proposed to characterize the time-dependent degradation of engineering alloys in high-temperature, low-cycle fatigue. Creep-fatigue experiments were conducted in air using different waveforms of loading on 316 stainless steel at 816 C (1500 F) to determine the effect of exposure time on cyclic life. Reductions in the partitioned cyclic lives were observed with an increase in the time of exposure (or with the corresponding decrease in the steady-state creep rate) for all the waveforms involving creep strain. Excellent correlations of the experimental data were obtained by modifying the Conventional Strainrange Partitioning life relationships involving creep strain using a power-law term of either: (1) time of exposure, or (2) steady-state creep rate of the creep-fatigue test. Environmental degradation due to oxidation, material degradation due to the precipitation of carbides along the grain boundaries and detrimental deformation modes associated with the prolonged periods of creep were observed to be the main mechanisms responsible for life reductions at long exposure times.

Partition coefficients of organic compounds in lipid-water systems and correlations with fish bioconcentration factors

USGS Publications Warehouse

Chiou, C.T.

1985-01-01

Triolein-water partition coefficients (KtW) have been determined for 38 slightly water-soluble organic compounds, and their magnitudes have been compared with the corresponding octanol-water partition coefficients (KOW). In the absence of major solvent-solute interaction effects in the organic solvent phase, the conventional treatment (based on Raoult's law) predicts sharply lower partition coefficients for most of the solutes in triolein because of its considerably higher molecular weight, whereas the Flory-Huggins treatment predicts higher partition coefficients with triolein. The data are in much better agreement with the Flory-Huggins model. As expected from the similarity in the partition coefficients, the water solubility (which was previously found to be the major determinant of the KOW) is also the major determinant for the Ktw. When the published BCF values (bioconcentration factors) of organic compounds in fish are based on the lipid content rather than on total mass, they are approximately equal to the Ktw, which suggests at least near equilibrium for solute partitioning between water and fish lipid. The close correlation between Ktw and Kow suggests that Kow is also a good predictor for lipid-water partition coefficients and bioconcentration factors.

Evapotranspiration partitioning for three agro-ecosystems with contrasting moisture conditions: a comparison of an isotope method and a two-source model calculation

NASA Astrophysics Data System (ADS)

Wei, Z.; Lee, X.; Wen, X.; Xiao, W.

2017-12-01

Quantification of the contribution of transpiration (T) to evapotranspiration (ET) is a requirement for understanding changes in carbon assimilation and water cycling in a changing environment. So far, few studies have examined seasonal variability of T/ET and compared different ET partitioning methods under natural conditions across diverse agro-ecosystems. In this study, we apply a two-source model to partition ET for three agro-ecosystems (rice, wheat and corn). The model-estimated T/ET ranges from 0 to 1, with a near continuous increase over time in the early growing season when leaf area index (LAI) is less than 2.5 and then convergence towards a stable value beyond LAI of 2.5. The seasonal change in T/ET can be described well as a function of LAI, implying that LAI is a first-order factor affecting ET partitioning. The two-source model results show that the growing-season (May - September for rice, April - June for wheat and June to September for corn) T/ET is 0.50, 0.84 and 0.64, while an isotopic approach shows that T/ET is 0.74, 0.93 and 0.81 for rice, wheat and maize, respectively. The two-source model results are supported by soil lysimeter and eddy covariance measurements made during the same time period for wheat (0.87). Uncertainty analysis suggests that further improvements to the Craig-Gordon model prediction of the evaporation isotope composition and to measurement of the isotopic composition of ET are necessary to achieve accurate flux partitioning at the ecosystem scale using water isotopes as tracers.

Field-scale Prediction of Enhanced DNAPL Dissolution Using Partitioning Tracers and Flow Pattern Effects

NASA Astrophysics Data System (ADS)

Wang, F.; Annable, M. D.; Jawitz, J. W.

2012-12-01

The equilibrium streamtube model (EST) has demonstrated the ability to accurately predict dense nonaqueous phase liquid (DNAPL) dissolution in laboratory experiments and numerical simulations. Here the model is applied to predict DNAPL dissolution at a PCE-contaminated dry cleaner site, located in Jacksonville, Florida. The EST is an analytical solution with field-measurable input parameters. Here, measured data from a field-scale partitioning tracer test were used to parameterize the EST model and the predicted PCE dissolution was compared to measured data from an in-situ alcohol (ethanol) flood. In addition, a simulated partitioning tracer test from a calibrated spatially explicit multiphase flow model (UTCHEM) was also used to parameterize the EST analytical solution. The ethanol prediction based on both the field partitioning tracer test and the UTCHEM tracer test simulation closely matched the field data. The PCE EST prediction showed a peak shift to an earlier arrival time that was concluded to be caused by well screen interval differences between the field tracer test and alcohol flood. This observation was based on a modeling assessment of potential factors that may influence predictions by using UTCHEM simulations. The imposed injection and pumping flow pattern at this site for both the partitioning tracer test and alcohol flood was more complex than the natural gradient flow pattern (NGFP). Both the EST model and UTCHEM were also used to predict PCE dissolution under natural gradient conditions, with much simpler flow patterns than the forced-gradient double five spot of the alcohol flood. The NGFP predictions based on parameters determined from tracer tests conducted with complex flow patterns underestimated PCE concentrations and total mass removal. This suggests that the flow patterns influence aqueous dissolution and that the aqueous dissolution under the NGFP is more efficient than dissolution under complex flow patterns.

A Human Rights and History Education Model for Teaching about Historical Events of Mass Violence: The 1947 British India Partition

ERIC Educational Resources Information Center

Chhabra, Meenakshi

2017-01-01

This article examines singular historical narratives of the 1947 British India Partition in four history textbooks from India, Pakistan, Bangladesh, and Britain, respectively. Drawing on analysis and work in the field, this study proposes a seven-module "integrated snail model" with a human rights orientation that can be applied to…

Developing QSPR model of gas/particle partition coefficients of neutral poly-/perfluoroalkyl substances

NASA Astrophysics Data System (ADS)

Yuan, Quan; Ma, Guangcai; Xu, Ting; Serge, Bakire; Yu, Haiying; Chen, Jianrong; Lin, Hongjun

2016-10-01

Poly-/perfluoroalkyl substances (PFASs) are a class of synthetic fluorinated organic substances that raise increasing concern because of their environmental persistence, bioaccumulation and widespread presence in various environment media and organisms. PFASs can be released into the atmosphere through both direct and indirect sources, and the gas/particle partition coefficient (KP) is an important parameter that helps us to understand their atmospheric behavior. In this study, we developed a temperature-dependent predictive model for log KP of PFASs and analyzed the molecular mechanism that governs their partitioning equilibrium between gas phase and particle phase. All theoretical computation was carried out at B3LYP/6-31G (d, p) level based on neutral molecular structures by Gaussian 09 program package. The regression model has a good statistical performance and robustness. The application domain has also been defined according to OECD guidance. The mechanism analysis shows that electrostatic interaction and dispersion interaction play the most important role in the partitioning equilibrium. The developed model can be used to predict log KP values of neutral fluorotelomer alcohols and perfluor sulfonamides/sulfonamidoethanols with different substitutions at nitrogen atoms, providing basic data for their ecological risk assessment.

A comparison of two methods for determining copper partitioning in oxidized sediments

USGS Publications Warehouse

Luoma, S.N.

1986-01-01

Model estimations of the proportion of Cu in oxidized sediments associated with extractable organic materials show some agreement with the proportion of Cu extracted from those sediments with ammonium hydroxide. Data were from 17 estuaries of widely differing sediment chemistry. The modelling and extraction methods agreed best where concentrations of organic materials were either in very high concentrations, relative to other sediment components, or in very low concentrations. In the range of component concentrations where the model predicted Cu should be distributed among a variety of components, agreement between the methods was poor. Both approaches indicated that Cu was predominantly partitioned to organic materials in some sediments, and predominantly partitioned to other components (most probably iron oxides and manganese oxides) in other sediments, and that these differences were related to the relative abundances of the specific components in the sediment. Although the results of the two methods of estimating Cu partitioning to organics correlated significantly among 24 stations from the 17 estuaries, the variability in the relationship suggested refinement of parameter values and verification of some important assumptions were essential to the further development of a reasonable model. ?? 1986.

Copula-based prediction of economic movements

NASA Astrophysics Data System (ADS)

García, J. E.; González-López, V. A.; Hirsh, I. D.

2016-06-01

In this paper we model the discretized returns of two paired time series BM&FBOVESPA Dividend Index and BM&FBOVESPA Public Utilities Index using multivariate Markov models. The discretization corresponds to three categories, high losses, high profits and the complementary periods of the series. In technical terms, the maximal memory that can be considered for a Markov model, can be derived from the size of the alphabet and dataset. The number of parameters needed to specify a discrete multivariate Markov chain grows exponentially with the order and dimension of the chain. In this case the size of the database is not large enough for a consistent estimation of the model. We apply a strategy to estimate a multivariate process with an order greater than the order achieved using standard procedures. The new strategy consist on obtaining a partition of the state space which is constructed from a combination, of the partitions corresponding to the two marginal processes and the partition corresponding to the multivariate Markov chain. In order to estimate the transition probabilities, all the partitions are linked using a copula. In our application this strategy provides a significant improvement in the movement predictions.

Determining metal origins and availability in fluvial deposits by analysis of geochemical baselines and solid-solution partitioning measurements and modelling.

PubMed

Vijver, Martina G; Spijker, Job; Vink, Jos P M; Posthuma, Leo

2008-12-01

Metals in floodplain soils and sediments (deposits) can originate from lithogenic and anthropogenic sources, and their availability for uptake in biota is hypothesized to depend on both origin and local sediment conditions. In criteria-based environmental risk assessments, these issues are often neglected, implying local risks to be often over-estimated. Current problem definitions in river basin management tend to require a refined, site-specific focus, resulting in a need to address both aspects. This paper focuses on the determination of local environmental availabilities of metals in fluvial deposits by addressing both the origins of the metals and their partitioning over the solid and solution phases. The environmental availability of metals is assumed to be a key force influencing exposure levels in field soils and sediments. Anthropogenic enrichments of Cu, Zn and Pb in top layers could be distinguished from lithogenic background concentrations and described using an aluminium-proxy. Cd in top layers was attributed to anthropogenic enrichment almost fully. Anthropogenic enrichments for Cu and Zn appeared further to be also represented by cold 2M HNO3 extraction of site samples. For Pb the extractions over-estimated the enrichments. Metal partitioning was measured, and measurements were compared to predictions generated by an empirical regression model and by a mechanistic-kinetic model. The partitioning models predicted metal partitioning in floodplain deposits within about one order of magnitude, though a large inter-sample variability was found for Pb.

Revisiting the choice of the driving temperature for eddy covariance CO2 flux partitioning

PubMed Central

Wohlfahrt, Georg; Galvagno, Marta

2017-01-01

So-called CO2 flux partitioning algorithms are widely used to partition the net ecosystem CO2 exchange into the two component fluxes, gross primary productivity and ecosystem respiration. Common CO2 flux partitioning algorithms conceptualize ecosystem respiration to originate from a single source, requiring the choice of a corresponding driving temperature. Using a conceptual dual-source respiration model, consisting of an above- and a below-ground respiration source each driven by a corresponding temperature, we demonstrate that the typical phase shift between air and soil temperature gives rise to a hysteresis relationship between ecosystem respiration and temperature. The hysteresis proceeds in a clockwise fashion if soil temperature is used to drive ecosystem respiration, while a counter-clockwise response is observed when ecosystem respiration is related to air temperature. As a consequence, nighttime ecosystem respiration is smaller than daytime ecosystem respiration when referenced to soil temperature, while the reverse is true for air temperature. We confirm these qualitative modelling results using measurements of day and night ecosystem respiration made with opaque chambers in a short-statured mountain grassland. Inferring daytime from nighttime ecosystem respiration or vice versa, as attempted by CO2 flux partitioning algorithms, using a single-source respiration model is thus an oversimplification resulting in biased estimates of ecosystem respiration. We discuss the likely magnitude of the bias, options for minimizing it and conclude by emphasizing that the systematic uncertainty of gross primary productivity and ecosystem respiration inferred through CO2 flux partitioning needs to be better quantified and reported. PMID:28439145

MTR WING, TRA604. ONE OF THE LABORATORY UNITS ALONG THE ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

MTR WING, TRA-604. ONE OF THE LABORATORY UNITS ALONG THE SOUTH SIDE WALL. NOTE SINK, CABINET, TABLE, AND HOOD UNITS. DUCT ABOVE RECEIVES CONTAMINATED AIR AND SENDS IT TO FAN HOUSE AND STACK. NOTE PARTITION WALL BEHIND WORK UNITS. THE HEALTH PHYSICS LAB WAS SIMILARLY EQUIPPED. WINDOW AT LEFT EDGE OF VIEW. CARD IN LOWER RIGHT WAS INSERTED BY INL PHOTOGRAPHER TO COVER AN OBSOLETE SECURITY RESTRICTION PRINTED ON ORIGINAL NEGATIVE. INL NEGATIVE NO. 4225. Unknown Photographer, 2/13/1952 - Idaho National Engineering Laboratory, Test Reactor Area, Materials & Engineering Test Reactors, Scoville, Butte County, ID

Robust operative diagnosis as problem solving in a hypothesis space

NASA Technical Reports Server (NTRS)

Abbott, Kathy H.

1988-01-01

This paper describes an approach that formulates diagnosis of physical systems in operation as problem solving in a hypothesis space. Such a formulation increases robustness by: (1) incremental hypotheses construction via dynamic inputs, (2) reasoning at a higher level of abstraction to construct hypotheses, and (3) partitioning the space by grouping fault hypotheses according to the type of physical system representation and problem solving techniques used in their construction. It was implemented for a turbofan engine and hydraulic subsystem. Evaluation of the implementation on eight actual aircraft accident cases involving engine faults provided very promising results.

Design of a Dual Waveguide Normal Incidence Tube (DWNIT) Utilizing Energy and Modal Methods

NASA Technical Reports Server (NTRS)

Betts, Juan F.; Jones, Michael G. (Technical Monitor)

2002-01-01

This report investigates the partition design of the proposed Dual Waveguide Normal Incidence Tube (DWNIT). Some advantages provided by the DWNIT are (1) Assessment of coupling relationships between resonators in close proximity, (2) Evaluation of "smart liners", (3) Experimental validation for parallel element models, and (4) Investigation of effects of simulated angles of incidence of acoustic waves. Energy models of the two chambers were developed to determine the Sound Pressure Level (SPL) drop across the two chambers, through the use of an intensity transmission function for the chamber's partition. The models allowed the chamber's lengthwise end samples to vary. The initial partition design (2" high, 16" long, 0.25" thick) was predicted to provide at least 160 dB SPL drop across the partition with a compressive model, and at least 240 dB SPL drop with a bending model using a damping loss factor of 0.01. The end chamber sample transmissions coefficients were set to 0.1. Since these results predicted more SPL drop than required, a plate thickness optimization algorithm was developed. The results of the algorithm routine indicated that a plate with the same height and length, but with a thickness of 0.1" and 0.05 structural damping loss, would provide an adequate SPL isolation between the chambers.

Bayesian clustering of DNA sequences using Markov chains and a stochastic partition model.

PubMed

Jääskinen, Väinö; Parkkinen, Ville; Cheng, Lu; Corander, Jukka

2014-02-01

In many biological applications it is necessary to cluster DNA sequences into groups that represent underlying organismal units, such as named species or genera. In metagenomics this grouping needs typically to be achieved on the basis of relatively short sequences which contain different types of errors, making the use of a statistical modeling approach desirable. Here we introduce a novel method for this purpose by developing a stochastic partition model that clusters Markov chains of a given order. The model is based on a Dirichlet process prior and we use conjugate priors for the Markov chain parameters which enables an analytical expression for comparing the marginal likelihoods of any two partitions. To find a good candidate for the posterior mode in the partition space, we use a hybrid computational approach which combines the EM-algorithm with a greedy search. This is demonstrated to be faster and yield highly accurate results compared to earlier suggested clustering methods for the metagenomics application. Our model is fairly generic and could also be used for clustering of other types of sequence data for which Markov chains provide a reasonable way to compress information, as illustrated by experiments on shotgun sequence type data from an Escherichia coli strain.

Native oxy-PAHs, N-PACs, and PAHs in historically contaminated soils from Sweden, Belgium, and France: their soil-porewater partitioning behavior, bioaccumulation in Enchytraeus crypticus, and bioavailability.

PubMed

Arp, Hans Peter H; Lundstedt, Staffan; Josefsson, Sarah; Cornelissen, Gerard; Enell, Anja; Allard, Ann-Sofie; Kleja, Dan Berggren

2014-10-07

Soil quality standards are based on partitioning and toxicity data for laboratory-spiked reference soils, instead of real world, historically contaminated soils, which would be more representative. Here 21 diverse historically contaminated soils from Sweden, Belgium, and France were obtained, and the soil-porewater partitioning along with the bioaccumulation in exposed worms (Enchytraeus crypticus) of native polycyclic aromatic compounds (PACs) were quantified. The native PACs investigated were polycyclic aromatic hydrocarbons (PAHs) and, for the first time to be included in such a study, oxygenated-PAHs (oxy-PAHs) and nitrogen containing heterocyclic PACs (N-PACs). The passive sampler polyoxymethylene (POM) was used to measure the equilibrium freely dissolved porewater concentration, Cpw, of all PACs. The obtained organic carbon normalized partitioning coefficients, KTOC, show that sorption of these native PACs is much stronger than observed in laboratory-spiked soils (typically by factors 10 to 100), which has been reported previously for PAHs but here for the first time for oxy-PAHs and N-PACs. A recently developed KTOC model for historically contaminated sediments predicted the 597 unique, native KTOC values in this study within a factor 30 for 100% of the data and a factor 3 for 58% of the data, without calibration. This model assumes that TOC in pyrogenic-impacted areas sorbs similarly to coal tar, rather than octanol as typically assumed. Black carbon (BC) inclusive partitioning models exhibited substantially poorer performance. Regarding bioaccumulation, Cpw combined with liposome-water partition coefficients corresponded better with measured worm lipid concentrations, Clipid (within a factor 10 for 85% of all PACs and soils), than Cpw combined with octanol-water partition coefficients (within a factor 10 for 76% of all PACs and soils). E. crypticus mortality and reproducibility were also quantified. No enhanced mortality was observed in the 21 historically contaminated soils despite expectations from PAH spiked reference soils. Worm reproducibility weakly correlated to Clipid of PACs, though the contributing influence of metal concentrations and soil texture could not be taken into account. The good agreement of POM-derived Cpw with independent soil and lipid partitioning models further supports that soil risk assessments would improve by accounting for bioavailability. Strategies for including bioavailability in soil risk assessment are presented.

Computation of liquid-liquid equilibria and phase stabilities: implications for RH-dependent gas/particle partitioning of organic-inorganic aerosols

NASA Astrophysics Data System (ADS)

Zuend, A.; Marcolli, C.; Peter, T.; Seinfeld, J. H.

2010-08-01

Semivolatile organic and inorganic aerosol species partition between the gas and aerosol particle phases to maintain thermodynamic equilibrium. Liquid-liquid phase separation into an organic-rich and an aqueous electrolyte phase can occur in the aerosol as a result of the salting-out effect. Such liquid-liquid equilibria (LLE) affect the gas/particle partitioning of the different semivolatile compounds and might significantly alter both particle mass and composition as compared to a one-phase particle. We present a new liquid-liquid equilibrium and gas/particle partitioning model, using as a basis the group-contribution model AIOMFAC (Zuend et al., 2008). This model allows the reliable computation of the liquid-liquid coexistence curve (binodal), corresponding tie-lines, the limit of stability/metastability (spinodal), and further thermodynamic properties of multicomponent systems. Calculations for ternary and multicomponent alcohol/polyol-water-salt mixtures suggest that LLE are a prevalent feature of organic-inorganic aerosol systems. A six-component polyol-water-ammonium sulphate system is used to simulate effects of relative humidity (RH) and the presence of liquid-liquid phase separation on the gas/particle partitioning. RH, salt concentration, and hydrophilicity (water-solubility) are identified as key features in defining the region of a miscibility gap and govern the extent to which compound partitioning is affected by changes in RH. The model predicts that liquid-liquid phase separation can lead to either an increase or decrease in total particulate mass, depending on the overall composition of a system and the particle water content, which is related to the hydrophilicity of the different organic and inorganic compounds. Neglecting non-ideality and liquid-liquid phase separations by assuming an ideal mixture leads to an overestimation of the total particulate mass by up to 30% for the composition and RH range considered in the six-component system simulation. For simplified partitioning parametrizations, we suggest a modified definition of the effective saturation concentration, Cj*, by including water and other inorganics in the absorbing phase. Such a Cj* definition reduces the RH-dependency of the gas/particle partitioning of semivolatile organics in organic-inorganic aerosols by an order of magnitude as compared to the currently accepted definition, which considers the organic species only.

Computation of liquid-liquid equilibria and phase stabilities: implications for RH-dependent gas/particle partitioning of organic-inorganic aerosols

NASA Astrophysics Data System (ADS)

Zuend, A.; Marcolli, C.; Peter, T.; Seinfeld, J. H.

2010-05-01

Semivolatile organic and inorganic aerosol species partition between the gas and aerosol particle phases to maintain thermodynamic equilibrium. Liquid-liquid phase separation into an organic-rich and an aqueous electrolyte phase can occur in the aerosol as a result of the salting-out effect. Such liquid-liquid equilibria (LLE) affect the gas/particle partitioning of the different semivolatile compounds and might significantly alter both particle mass and composition as compared to a one-phase particle. We present a new liquid-liquid equilibrium and gas/particle partitioning model, using as a basis the group-contribution model AIOMFAC (Zuend et al., 2008). This model allows the reliable computation of the liquid-liquid coexistence curve (binodal), corresponding tie-lines, the limit of stability/metastability (spinodal), and further thermodynamic properties of the phase diagram. Calculations for ternary and multicomponent alcohol/polyol-water-salt mixtures suggest that LLE are a prevalent feature of organic-inorganic aerosol systems. A six-component polyol-water-ammonium sulphate system is used to simulate effects of relative humidity (RH) and the presence of liquid-liquid phase separation on the gas/particle partitioning. RH, salt concentration, and hydrophilicity (water-solubility) are identified as key features in defining the region of a miscibility gap and govern the extent to which compound partitioning is affected by changes in RH. The model predicts that liquid-liquid phase separation can lead to either an increase or decrease in total particulate mass, depending on the overall composition of a system and the particle water content, which is related to the hydrophilicity of the different organic and inorganic compounds. Neglecting non-ideality and liquid-liquid phase separations by assuming an ideal mixture leads to an overestimation of the total particulate mass by up to 30% for the composition and RH range considered in the six-component system simulation. For simplified partitioning parametrizations, we suggest a modified definition of the effective saturation concentration, C*j, by including water and other inorganics in the absorbing phase. Such a C*j definition reduces the RH-dependency of the gas/particle partitioning of semivolatile organics in organic-inorganic aerosols by an order of magnitude as compared to the currently accepted definition, which considers the organic species only.

Deformation Partitioning: The Missing Link Between Outcrop-Scale Observations And Orogen-Scale Processes

NASA Astrophysics Data System (ADS)

Attia, S.; Paterson, S. R.; Jiang, D.; Miller, R. B.

2017-12-01

Structural studies of orogenic deformation fields are mostly based on small-scale structures ubiquitous in field exposures, hand samples, and under microscopes. Relating deformation histories derived from such structures to changing lithospheric-scale deformation and boundary conditions is not trivial due to vast scale separation (10-6 107 m) between characteristic lengths of small-scale structures and lithospheric plates. Rheological heterogeneity over the range of orogenic scales will lead to deformation partitioning throughout intervening scales of structural development. Spectacular examples of structures documenting deformation partitioning are widespread within hot (i.e., magma-rich) orogens such as the well-studied central Sierra Nevada and Cascades core of western North America: (1) deformation partitioned into localized, narrow, triclinic shear zones separated by broad domains of distributed pure shear at micro- to 10 km scales; (2) deformation partitioned between plutons and surrounding metamorphic host rocks as shown by pluton-wide magmatic fabrics consistently oriented differently than coeval host rock fabrics; (3) partitioning recorded by different fabric intensities, styles, and orientations established from meter-scale grid mapping to 100 km scale domainal analyses; and (4) variations in the causes of strain and kinematics within fold-dominated domains. These complex, partitioned histories require synthesized mapping, geochronology, and structural data at all scales to evaluate partitioning and in the absence of correct scaling can lead to incorrect interpretations of histories. Forward modeling capable of addressing deformation partitioning in materials containing multiple scales of rheologically heterogeneous elements of varying characteristic lengths provides the ability to upscale the large synthesized datasets described above to plate-scale tectonic processes and boundary conditions. By comparing modeling predictions from the recently developed self-consistent Multi-Order Power-Law Approach (MOPLA) to multi-scale field observations, we constrain likely paleo-tectonic controls of orogenic structural evolution rather than predicting a unique, but likely incorrect deformation history.

Partition coefficients for REE between garnets and liquids - Implications of non-Henry's Law behaviour for models of basalt origin and evolution

NASA Technical Reports Server (NTRS)

Harrison, W. J.

1981-01-01

An experimental investigation of Ce, Sm and Tm rare earth element (REE) partition coefficients between coexisting garnets (both natural and synthetic) and hydrous liquids shows that Henry's Law may not be obeyed over a range of REE concentrations of geological relevance. Systematic differences between the three REE and the two garnet compositions may be explained in terms of the differences between REE ionic radii and those of the dodecahedral site into which they substitute, substantiating the Harrison and Wood (1980) model of altervalent substitution. Model calculations demonstrate that significant variation can occur in the rare earth contents of melts produced from a garnet lherzolite, if Henry's Law partition coefficients do not apply for the garnet phase.

Thermodynamic limit of random partitions and dispersionless Toda hierarchy

NASA Astrophysics Data System (ADS)

Takasaki, Kanehisa; Nakatsu, Toshio

2012-01-01

We study the thermodynamic limit of random partition models for the instanton sum of 4D and 5D supersymmetric U(1) gauge theories deformed by some physical observables. The physical observables correspond to external potentials in the statistical model. The partition function is reformulated in terms of the density function of Maya diagrams. The thermodynamic limit is governed by a limit shape of Young diagrams associated with dominant terms in the partition function. The limit shape is characterized by a variational problem, which is further converted to a scalar-valued Riemann-Hilbert problem. This Riemann-Hilbert problem is solved with the aid of a complex curve, which may be thought of as the Seiberg-Witten curve of the deformed U(1) gauge theory. This solution of the Riemann-Hilbert problem is identified with a special solution of the dispersionless Toda hierarchy that satisfies a pair of generalized string equations. The generalized string equations for the 5D gauge theory are shown to be related to hidden symmetries of the statistical model. The prepotential and the Seiberg-Witten differential are also considered.

The effects of composition and temperature on chalcophile and lithophile element partitioning into magmatic sulphides

NASA Astrophysics Data System (ADS)

Kiseeva, Ekaterina S.; Wood, Bernard J.

2015-08-01

We develop a comprehensive model to describe trace and minor element partitioning between sulphide liquids and anhydrous silicate liquids of approximately basaltic composition. We are able thereby to account completely for the effects of temperature and sulphide composition on the partitioning of Ag, Cd, Co, Cr, Cu, Ga, Ge, In, Mn, Ni, Pb, Sb, Ti, Tl, V and Zn. The model was developed from partitioning experiments performed in a piston-cylinder apparatus at 1.5 GPa and 1300 to 1700 °C with sulphide compositions covering the quaternary FeSsbnd NiSsbnd CuS0.5sbnd FeO. Partitioning of most elements is a strong function of the oxygen (or FeO) content of the sulphide. This increases linearly with the FeO content of the silicate melt and decreases with Ni content of the sulphide. As expected, lithophile elements partition more strongly into sulphide as its oxygen content increases, while chalcophile elements enter sulphide less readily with increasing oxygen. We parameterised the effects by using the ε-model of non-ideal interactions in metallic liquids. The resulting equation for partition coefficient of an element M between sulphide and silicate liquids can be expressed as We used our model to calculate the amount of sulphide liquid precipitated along the liquid line of descent of MORB melts and find that 70% of silicate crystallisation is accompanied by ∼0.23% of sulphide precipitation. The latter is sufficient to control the melt concentrations of chalcophile elements such as Cu, Ag and Pb. Our partition coefficients and observed chalcophile element concentrations in MORB glasses were used to estimate sulphur solubility in MORB liquids. We obtained between ∼800 ppm (for primitive MORB) and ∼2000 ppm (for evolved MORB), values in reasonable agreement with experimentally-derived models. The experimental data also enable us to reconsider Ce/Pb and Nd/Pb ratios in MORB. We find that constant Ce/Pb and Nd/Pb ratios of 25 and 20, respectively, can be achieved during fractional crystallisation of magmas generated by 10% melting of depleted mantle provided the latter contains >100 ppm S and about 650 ppm Ce, 550 ppm Nd and 27.5 ppb Pb. Finally, we investigated the hypothesis that the pattern of chalcophile element abundances in the mantle was established by segregation of a late sulphide matte. Taking the elements Cu, Ag, Pb and Zn as examples we find that the Pb/Zn and Cu/Ag ratios of the mantle can, in principle, be explained by segregation of ∼0.4% sulphide matte to the core.

Impacts of environmental conditions on the sorption of volatile organic compounds onto tire powder.

PubMed

Oh, Dong I; Nam, Kyongphile; Park, Jae W; Khim, Jee H; Kim, Yong K; Kim, Jae Y

2008-05-01

A series of batch tests were performed and the impacts of environmental conditions and phase change on the sorption of volatile organic compounds (VOCs) were investigated. Benzene, trichloroethylene, tetrachloroethylene, and ethylbenzene were selected as target VOCs. Sorption of VOCs onto tire powder was well demonstrated by a linear-partitioning model. Water-tire partition coefficients of VOCs (not tested in this study) could be estimated using a logarithmic relationship between observed water-tire partition coefficients and octanol-water partition coefficients of the VOCs tested. The target VOCs did not seem to compete with other VOCs significantly when sorbed onto the tire powder for the range of concentrations tested. The influence of environmental conditions, such as pH and ionic strength also did not seem to be significant. Water-tire partition coefficients of benzene, trichloroethylene, tetrachloroethylene, and ethylbenzene decreased as the sorbent dosage increased. However, they showed stable values when the sorbent dosage was greater than 10 g/L. Air-tire partition coefficient could be extrapolated from Henry's law constants and water-tire partition coefficient of VOCs.

Development of polyparameter linear free energy relationship models for octanol-air partition coefficients of diverse chemicals.

PubMed

Jin, Xiaochen; Fu, Zhiqiang; Li, Xuehua; Chen, Jingwen

2017-03-22

The octanol-air partition coefficient (K OA ) is a key parameter describing the partition behavior of organic chemicals between air and environmental organic phases. As the experimental determination of K OA is costly, time-consuming and sometimes limited by the availability of authentic chemical standards for the compounds to be determined, it becomes necessary to develop credible predictive models for K OA . In this study, a polyparameter linear free energy relationship (pp-LFER) model for predicting K OA at 298.15 K and a novel model incorporating pp-LFERs with temperature (pp-LFER-T model) were developed from 795 log K OA values for 367 chemicals at different temperatures (263.15-323.15 K), and were evaluated with the OECD guidelines on QSAR model validation and applicability domain description. Statistical results show that both models are well-fitted, robust and have good predictive capabilities. Particularly, the pp-LFER model shows a strong predictive ability for polyfluoroalkyl substances and organosilicon compounds, and the pp-LFER-T model maintains a high predictive accuracy within a wide temperature range (263.15-323.15 K).

Radiant heat exchange calculations in radiantly heated and cooled enclosures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chapman, K.S.; Zhang, P.

1995-08-01

This paper presents the development of a three-dimensional mathematical model to compute the radiant heat exchange between surfaces separated by a transparent and/or opaque medium. The model formulation accommodates arbitrary arrangements of the interior surfaces, as well as arbitrary placement of obstacles within the enclosure. The discrete ordinates radiation model is applied and has the capability to analyze the effect of irregular geometries and diverse surface temperatures and radiative properties. The model is verified by comparing calculated heat transfer rates to heat transfer rates determined from the exact radiosity method for four different enclosures. The four enclosures were selected tomore » provide a wide range of verification. This three-dimensional model based on the discrete ordinates method can be applied to a building to assist the design engineer in sizing a radiant heating system. By coupling this model with a convective and conductive heat transfer model and a thermal comfort model, the comfort levels throughout the room can be easily and efficiently mapped for a given radiant heater location. In addition, objects such as airplanes, trucks, furniture, and partitions can be easily incorporated to determine their effect on the performance of the radiant heating system.« less

Exact partition functions for gauge theories on Rλ3

NASA Astrophysics Data System (ADS)

Wallet, Jean-Christophe

2016-11-01

The noncommutative space Rλ3, a deformation of R3, supports a 3-parameter family of gauge theory models with gauge-invariant harmonic term, stable vacuum and which are perturbatively finite to all orders. Properties of this family are discussed. The partition function factorizes as an infinite product of reduced partition functions, each one corresponding to the reduced gauge theory on one of the fuzzy spheres entering the decomposition of Rλ3. For a particular sub-family of gauge theories, each reduced partition function is exactly expressible as a ratio of determinants. A relation with integrable 2-D Toda lattice hierarchy is indicated.

DOE Office of Scientific and Technical Information (OSTI.GOV)

M. L. Abbott; K. N. Keck; R. E. Schindler

This screening level risk assessment evaluates potential adverse human health and ecological impacts resulting from continued operations of the calciner at the New Waste Calcining Facility (NWCF) at the Idaho Nuclear Technology and Engineering Center (INTEC), Idaho National Engineering and Environmental Laboratory (INEEL). The assessment was conducted in accordance with the Environmental Protection Agency (EPA) report, Guidance for Performing Screening Level Risk Analyses at Combustion Facilities Burning Hazardous Waste. This screening guidance is intended to give a conservative estimate of the potential risks to determine whether a more refined assessment is warranted. The NWCF uses a fluidized-bed combustor to solidifymore » (calcine) liquid radioactive mixed waste from the INTEC Tank Farm facility. Calciner off volatilized metal species, trace organic compounds, and low-levels of radionuclides. Conservative stack emission rates were calculated based on maximum waste solution feed samples, conservative assumptions for off gas partitioning of metals and organics, stack gas sampling for mercury, and conservative measurements of contaminant removal (decontamination factors) in the off gas treatment system. Stack emissions were modeled using the ISC3 air dispersion model to predict maximum particulate and vapor air concentrations and ground deposition rates. Results demonstrate that NWCF emissions calculated from best-available process knowledge would result in maximum onsite and offsite health and ecological impacts that are less then EPA-established criteria for operation of a combustion facility.« less

Laboratory study of PCB transport from primary sources to ...

EPA Pesticide Factsheets

Transport of house dust and Arizona Test Dust on polychlorinated biphenyl (PCB)-containing panels and PCB-free panels was investigated in a 30-m3 stainless steel chamber. The PCB-containing panels were aluminum sheets coated with a PCB-spiked, oil-based primer or two-part polysulfide caulk. The PCB-free panels were coated with the same materials but they were not spiked with PCBs. The dust was weighed and spread on the panels as evenly as possible. The dust on each panel was collected at different times to determine its PCB content. The dust data collected from the PCB panels were used to evaluate the PCB migration from the source to the dust through direct contact, and the data from the PCB-free panels were used to evaluate the sorption of PCBs through the dust/air partition. Settled dust can adsorb PCBs from air. The sorption concentration was dependent on the congener concentration in the air and favored less volatile congeners. When the house dust was in direct contact with a primary source, PCBs migrated into the dust at a much faster rate than the PCB transfer rate due to the dust/air partition. Unlike the dust/air partition, the dust/source partition was not significantly affected by the volatility of the congener. This research is important to decision makers, environmental engineers, and researchers who are concerned with risk assessment and risk management for PCB contamination.

Predicting Salt Permeability Coefficients in Highly Swollen, Highly Charged Ion Exchange Membranes.

PubMed

Kamcev, Jovan; Paul, Donald R; Manning, Gerald S; Freeman, Benny D

2017-02-01

This study presents a framework for predicting salt permeability coefficients in ion exchange membranes in contact with an aqueous salt solution. The model, based on the solution-diffusion mechanism, was tested using experimental salt permeability data for a series of commercial ion exchange membranes. Equilibrium salt partition coefficients were calculated using a thermodynamic framework (i.e., Donnan theory), incorporating Manning's counterion condensation theory to calculate ion activity coefficients in the membrane phase and the Pitzer model to calculate ion activity coefficients in the solution phase. The model predicted NaCl partition coefficients in a cation exchange membrane and two anion exchange membranes, as well as MgCl 2 partition coefficients in a cation exchange membrane, remarkably well at higher external salt concentrations (>0.1 M) and reasonably well at lower external salt concentrations (<0.1 M) with no adjustable parameters. Membrane ion diffusion coefficients were calculated using a combination of the Mackie and Meares model, which assumes ion diffusion in water-swollen polymers is affected by a tortuosity factor, and a model developed by Manning to account for electrostatic effects. Agreement between experimental and predicted salt diffusion coefficients was good with no adjustable parameters. Calculated salt partition and diffusion coefficients were combined within the framework of the solution-diffusion model to predict salt permeability coefficients. Agreement between model and experimental data was remarkably good. Additionally, a simplified version of the model was used to elucidate connections between membrane structure (e.g., fixed charge group concentration) and salt transport properties.

Design and engineering of water-soluble light-harvesting protein maquettes

DOE PAGES

Kodali, Goutham; Mancini, Joshua A.; Solomon, Lee A.; ...

2017-01-01

Natural selection in photosynthesis has engineered tetrapyrrole based, nanometer scale, light harvesting and energy capture in light-induced charge separation. By designing and creating nanometer scale artificial light harvesting and charge separating proteins, we have the opportunity to reengineer and overcome the limitations of natural selection to extend energy capture to new wavelengths and to tailor efficient systems that better meet human as opposed to cellular energetic needs. While tetrapyrrole cofactor incorporation in natural proteins is complex and often assisted by accessory proteins for cofactor transport and insertion, artificial protein functionalization relies on a practical understanding of the basic physical chemistrymore » of protein and cofactors that drive nanometer scale self-assembly. Patterning and balancing of hydrophobic and hydrophilic tetrapyrrole substituents is critical to avoid natural or synthetic porphyrin and chlorin aggregation in aqueous media and speed cofactor partitioning into the non-polar core of a man-made water soluble protein designed according to elementary first principles of protein folding. In conclusion, this partitioning is followed by site-specific anchoring of tetrapyrroles to histidine ligands strategically placed for design control of rates and efficiencies of light energy and electron transfer while orienting at least one polar group towards the aqueous phase.« less

The aerodynamic characteristics of vortex ingestion for the F/A-18 inlet duct

NASA Technical Reports Server (NTRS)

Anderson, Bernhard H.

1991-01-01

A Reduced Navier-Stokes (RNS) solution technique was successfully combined with the concept of partitioned geometry and mesh generation to form a very efficient 3D RNS code aimed at the analysis-design engineering environment. Partitioned geometry and mesh generation is a pre-processor to augment existing geometry and grid generation programs which allows the solver to (1) recluster an existing gridlife mesh lattice, and (2) perturb an existing gridfile definition to alter the cross-sectional shape and inlet duct centerline distribution without returning to the external geometry and grid generator. The present results provide a quantitative validation of the initial value space marching 3D RNS procedure and demonstrates accurate predictions of the engine face flow field, with a separation present in the inlet duct as well as when vortex generators are installed to supress flow separation. The present results also demonstrate the ability of the 3D RNS procedure to analyze the flow physics associated with vortex ingestion in general geometry ducts such as the F/A-18 inlet. At the conditions investigated, these interactions are basically inviscid like, i.e., the dominant aerodynamic characteristics have their origin in inviscid flow theory.

Knowledge engineering for PACES, the particle accelerator control expert system

NASA Astrophysics Data System (ADS)

Lind, P. C.; Poehlman, W. F. S.; Stark, J. W.; Cousins, T.

1992-04-01

The KN-3000 used at Defense Research Establishment Ottawa is a Van de Graaff particle accelerator employed primarily to produce monoenergetic neutrons for calibrating radiation detectors. To provide training and assistance for new operators, it was decided to develop an expert system for accelerator operation. Knowledge engineering aspects of the expert system are reviewed. Two important issues are involved: the need to encapsulate expert knowledge into the system in a form that facilitates automatic accelerator operation and to partition the system so that time-consuming inferencing is minimized in favor of faster, more algorithmic control. It is seen that accelerator control will require fast, narrowminded decision making for rapid fine tuning, but slower and broader reasoning for machine startup, shutdown, fault diagnosis, and correction. It is also important to render the knowledge base in a form conducive to operator training. A promising form of the expert system involves a hybrid system in which high level reasoning is performed on the host machine that interacts with the user, while an embedded controller employs neural networks for fast but limited adjustment of accelerator performance. This partitioning of duty facilitates a hierarchical chain of command yielding an effective mixture of speed and reasoning ability.

Design and engineering of water-soluble light-harvesting protein maquettes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kodali, Goutham; Mancini, Joshua A.; Solomon, Lee A.

Natural selection in photosynthesis has engineered tetrapyrrole based, nanometer scale, light harvesting and energy capture in light-induced charge separation. By designing and creating nanometer scale artificial light harvesting and charge separating proteins, we have the opportunity to reengineer and overcome the limitations of natural selection to extend energy capture to new wavelengths and to tailor efficient systems that better meet human as opposed to cellular energetic needs. While tetrapyrrole cofactor incorporation in natural proteins is complex and often assisted by accessory proteins for cofactor transport and insertion, artificial protein functionalization relies on a practical understanding of the basic physical chemistrymore » of protein and cofactors that drive nanometer scale self-assembly. Patterning and balancing of hydrophobic and hydrophilic tetrapyrrole substituents is critical to avoid natural or synthetic porphyrin and chlorin aggregation in aqueous media and speed cofactor partitioning into the non-polar core of a man-made water soluble protein designed according to elementary first principles of protein folding. In conclusion, this partitioning is followed by site-specific anchoring of tetrapyrroles to histidine ligands strategically placed for design control of rates and efficiencies of light energy and electron transfer while orienting at least one polar group towards the aqueous phase.« less

Five-dimensional gauge theory and compactification on a torus

NASA Astrophysics Data System (ADS)

Haghighat, Babak; Vandoren, Stefan

2011-09-01

We study five-dimensional minimally supersymmetric gauge theory compactified on a torus down to three dimensions, and its embedding into string/M-theory using geometric engineering. The moduli space on the Coulomb branch is hyperkähler equipped with a metric with modular transformation properties. We determine the one-loop corrections to the metric and show that they can be interpreted as worldsheet and D1-brane instantons in type IIB string theory. Furthermore, we analyze instanton corrections coming from the solitonic BPS magnetic string wrapped over the torus. In particular, we show how to compute the path-integral for the zero-modes from the partition function of the M5 brane, or, using a 2d/4d correspondence, from the partition function of N=4 SYM theory on a Hirzebruch surface.

Equivalence of partition properties and determinacy

PubMed Central

Kechris, Alexander S.; Woodin, W. Hugh

1983-01-01

It is shown that, within L(ℝ), the smallest inner model of set theory containing the reals, the axiom of determinacy is equivalent to the existence of arbitrarily large cardinals below Θ with the strong partition property κ → (κ)κ. PMID:16593299

Dry matter partitioning models for the simulation of individual fruit growth in greenhouse cucumber canopies

PubMed Central

Wiechers, Dirk; Kahlen, Katrin; Stützel, Hartmut

2011-01-01

Background and Aims Growth imbalances between individual fruits are common in indeterminate plants such as cucumber (Cucumis sativus). In this species, these imbalances can be related to differences in two growth characteristics, fruit growth duration until reaching a given size and fruit abortion. Both are related to distribution, and environmental factors as well as canopy architecture play a key role in their differentiation. Furthermore, events leading to a fruit reaching its harvestable size before or simultaneously with a prior fruit can be observed. Functional–structural plant models (FSPMs) allow for interactions between environmental factors, canopy architecture and physiological processes. Here, we tested hypotheses which account for these interactions by introducing dominance and abortion thresholds for the partitioning of assimilates between growing fruits. Methods Using the L-System formalism, an FSPM was developed which combined a model for architectural development, a biochemical model of photosynthesis and a model for assimilate partitioning, the last including a fruit growth model based on a size-related potential growth rate (RP). Starting from a distribution proportional to RP, the model was extended by including abortion and dominance. Abortion was related to source strength and dominance to sink strength. Both thresholds were varied to test their influence on fruit growth characteristics. Simulations were conducted for a dense row and a sparse isometric canopy. Key Results The simple partitioning models failed to simulate individual fruit growth realistically. The introduction of abortion and dominance thresholds gave the best results. Simulations of fruit growth durations and abortion rates were in line with measurements, and events in which a fruit was harvestable earlier than an older fruit were reproduced. Conclusions Dominance and abortion events need to be considered when simulating typical fruit growth traits. By integrating environmental factors, the FSPM can be a valuable tool to analyse and improve existing knowledge about the dynamics of assimilates partitioning. PMID:21715366

Golgi apparatus partitioning during cell division.

PubMed

Rabouille, Catherine; Jokitalo, Eija

2003-01-01

This review discusses the mitotic segregation of the Golgi apparatus. The results from classical biochemical and morphological studies have suggested that in mammalian cells this organelle remains distinct during mitosis, although highly fragmented through the formation of mitotic Golgi clusters of small tubules and vesicles. Shedding of free Golgi-derived vesicles would consume Golgi clusters and disperse this organelle throughout the cytoplasm. Vesicles could be partitioned in a stochastic and passive way between the two daughter cells and act as a template for the reassembly of this key organelle. This model has recently been modified by results obtained using GFP- or HRP-tagged Golgi resident enzymes, live cell imaging and electron microscopy. Results obtained with these techniques show that the mitotic Golgi clusters are stable entities throughout mitosis that partition in a microtubule spindle-dependent fashion. Furthermore, a newer model proposes that at the onset of mitosis, the Golgi apparatus completely loses its identity and is reabsorbed into the endoplasmic reticulum. This suggests that the partitioning of the Golgi apparatus is entirely dependent on the partitioning of the endoplasmic reticulum. We critically discuss both models and summarize what is known about the molecular mechanisms underlying the Golgi disassembly and reassembly during and after mitosis. We will also review how the study of the Golgi apparatus during mitosis in other organisms can answer current questions and perhaps reveal novel mechanisms.

Along-strike variations of the partitioning of convergence across the Haiyuan fault system detected by InSAR

NASA Astrophysics Data System (ADS)

Daout, S.; Jolivet, R.; Lasserre, C.; Doin, M.-P.; Barbot, S.; Tapponnier, P.; Peltzer, G.; Socquet, A.; Sun, J.

2016-04-01

Oblique convergence across Tibet leads to slip partitioning with the coexistence of strike-slip, normal and thrust motion on major fault systems. A key point is to understand and model how faults interact and accumulate strain at depth. Here, we extract ground deformation across the Haiyuan Fault restraining bend, at the northeastern boundary of the Tibetan plateau, from Envisat radar data spanning the 2001-2011 period. We show that the complexity of the surface displacement field can be explained by the partitioning of a uniform deep-seated convergence. Mountains and sand dunes in the study area make the radar data processing challenging and require the latest developments in processing procedures for Synthetic Aperture Radar interferometry. The processing strategy is based on a small baseline approach. Before unwrapping, we correct for atmospheric phase delays from global atmospheric models and digital elevation model errors. A series of filtering steps is applied to improve the signal-to-noise ratio across high ranges of the Tibetan plateau and the phase unwrapping capability across the fault, required for reliable estimate of fault movement. We then jointly invert our InSAR time-series together with published GPS displacements to test a proposed long-term slip-partitioning model between the Haiyuan and Gulang left-lateral Faults and the Qilian Shan thrusts. We explore the geometry of the fault system at depth and associated slip rates using a Bayesian approach and test the consistency of present-day geodetic surface displacements with a long-term tectonic model. We determine a uniform convergence rate of 10 [8.6-11.5] mm yr-1 with an N89 [81-97]°E across the whole fault system, with a variable partitioning west and east of a major extensional fault-jog (the Tianzhu pull-apart basin). Our 2-D model of two profiles perpendicular to the fault system gives a quantitative understanding of how crustal deformation is accommodated by the various branches of this thrust/strike-slip fault system and demonstrates how the geometry of the Haiyuan fault system controls the partitioning of the deep secular motion.

Trace element partitioning between ionic crystal and liquid

NASA Technical Reports Server (NTRS)

Tsang, T.; Philpotts, J. A.; Yin, L.

1978-01-01

The partitioning of trace elements between ionic crystals and the melt has been correlated with lattice energy of the host. The solid-liquid partition coefficient has been expressed in terms of the difference in relative ionic radius of the trace element and the homogeneous and heterogeneous strain of the host lattice. Predictions based on this model appear to be in general agreement with data for alkali nitrates and for rare-earth elements in natural garnet phenocrysts.

Prediction of gas/particle partitioning of polybrominated diphenyl ethers (PBDEs) in global air: a theoretical study

NASA Astrophysics Data System (ADS)

Li, Y.-F.; Ma, W.-L.; Yang, M.

2014-09-01

Gas/particle (G / P) partitioning for most semivolatile organic compounds (SVOCs) is an important process that primarily governs their atmospheric fate, long-range atmospheric transport potential, and their routs to enter human body. All previous studies on this issue have been hypothetically derived from equilibrium conditions, the results of which do not predict results from monitoring studies well in most cases. In this study, a steady-state model instead of an equilibrium-state model for the investigation of the G / P partitioning behavior for polybrominated diphenyl ethers (PBDEs) was established, and an equation for calculating the partition coefficients under steady state (KPS) for PBDE congeners (log KPS = log KPE + logα) was developed, in which an equilibrium term (log KPE = log KOA + logfOM -11.91, where fOM is organic matter content of the particles) and a nonequilibrium term (logα, mainly caused by dry and wet depositions of particles), both being functions of log KOA (octanol-air partition coefficient), are included, and the equilibrium is a special case of steady state when the nonequilibrium term equals to zero. A criterion to classify the equilibrium and nonequilibrium status for PBDEs was also established using two threshold values of log KOA, log KOA1 and log KOA2, which divide the range of log KOA into 3 domains: equilibrium, nonequilibrium, and maximum partition domains; and accordingly, two threshold values of temperature t, tTH1 when log KOA = log KOA1 and tTH2 when log KOA = log KOA2, were identified, which divide the range of temperature also into the same 3 domains for each BDE congener. We predicted the existence of the maximum partition domain (the values of log KPS reach a maximum constant of -1.53) that every PBDE congener can reach when log KOA ≥ log KOA2, or t ≤ tTH2. The novel equation developed in this study was applied to predict the G / P partition coefficients of PBDEs for the published monitoring data worldwide, including Asia, Europe, North America, and the Arctic, and the results matched well with all the monitoring data, except those obtained at e-waste sites due to the unpredictable PBDE emissions at these sites. This study provided evidence that, the new developed steady-state-based equation is superior to the equilibrium-state-based equation that has been used in describing the G / P partitioning behavior in decades. We suggest that, the investigation on G / P partitioning behavior for PBDEs should be based on steady state, not equilibrium state, and equilibrium is just a special case of steady state when nonequilibrium factors can be ignored. We also believe that our new equation provides a useful tool for environmental scientists in both monitoring and modeling research on G / P partitioning for PBDEs and can be extended to predict G / P partitioning behavior for other SVOCs as well.

Improved partition equilibrium model for predicting analyte response in electrospray ionization mass spectrometry.

PubMed

Du, Lihong; White, Robert L

2009-02-01

A previously proposed partition equilibrium model for quantitative prediction of analyte response in electrospray ionization mass spectrometry is modified to yield an improved linear relationship. Analyte mass spectrometer response is modeled by a competition mechanism between analyte and background electrolytes that is based on partition equilibrium considerations. The correlation between analyte response and solution composition is described by the linear model over a wide concentration range and the improved model is shown to be valid for a wide range of experimental conditions. The behavior of an analyte in a salt solution, which could not be explained by the original model, is correctly predicted. The ion suppression effects of 16:0 lysophosphatidylcholine (LPC) on analyte signals are attributed to a combination of competition for excess charge and reduction of total charge due to surface tension effects. In contrast to the complicated mathematical forms that comprise the original model, the simplified model described here can more easily be employed to predict analyte mass spectrometer responses for solutions containing multiple components. Copyright (c) 2008 John Wiley & Sons, Ltd.

Partition-free approach to open quantum systems in harmonic environments: An exact stochastic Liouville equation

NASA Astrophysics Data System (ADS)

McCaul, G. M. G.; Lorenz, C. D.; Kantorovich, L.

2017-03-01

We present a partition-free approach to the evolution of density matrices for open quantum systems coupled to a harmonic environment. The influence functional formalism combined with a two-time Hubbard-Stratonovich transformation allows us to derive a set of exact differential equations for the reduced density matrix of an open system, termed the extended stochastic Liouville-von Neumann equation. Our approach generalizes previous work based on Caldeira-Leggett models and a partitioned initial density matrix. This provides a simple, yet exact, closed-form description for the evolution of open systems from equilibriated initial conditions. The applicability of this model and the potential for numerical implementations are also discussed.

Structural partitioning of complex structures in the medium-frequency range. An application to an automotive vehicle

NASA Astrophysics Data System (ADS)

Kassem, M.; Soize, C.; Gagliardini, L.

2011-02-01

In a recent work [ Journal of Sound and Vibration 323 (2009) 849-863] the authors presented an energy-density field approach for the vibroacoustic analysis of complex structures in the low and medium frequency ranges. In this approach, a local vibroacoustic energy model as well as a simplification of this model were constructed. In this paper, firstly an extension of the previous theory is performed in order to include the case of general input forces and secondly, a structural partitioning methodology is presented along with a set of tools used for the construction of a partitioning. Finally, an application is presented for an automotive vehicle.

Model-based recursive partitioning to identify risk clusters for metabolic syndrome and its components: findings from the International Mobility in Aging Study

PubMed Central

Pirkle, Catherine M; Wu, Yan Yan; Zunzunegui, Maria-Victoria; Gómez, José Fernando

2018-01-01

Objective Conceptual models underpinning much epidemiological research on ageing acknowledge that environmental, social and biological systems interact to influence health outcomes. Recursive partitioning is a data-driven approach that allows for concurrent exploration of distinct mixtures, or clusters, of individuals that have a particular outcome. Our aim is to use recursive partitioning to examine risk clusters for metabolic syndrome (MetS) and its components, in order to identify vulnerable populations. Study design Cross-sectional analysis of baseline data from a prospective longitudinal cohort called the International Mobility in Aging Study (IMIAS). Setting IMIAS includes sites from three middle-income countries—Tirana (Albania), Natal (Brazil) and Manizales (Colombia)—and two from Canada—Kingston (Ontario) and Saint-Hyacinthe (Quebec). Participants Community-dwelling male and female adults, aged 64–75 years (n=2002). Primary and secondary outcome measures We apply recursive partitioning to investigate social and behavioural risk factors for MetS and its components. Model-based recursive partitioning (MOB) was used to cluster participants into age-adjusted risk groups based on variabilities in: study site, sex, education, living arrangements, childhood adversities, adult occupation, current employment status, income, perceived income sufficiency, smoking status and weekly minutes of physical activity. Results 43% of participants had MetS. Using MOB, the primary partitioning variable was participant sex. Among women from middle-incomes sites, the predicted proportion with MetS ranged from 58% to 68%. Canadian women with limited physical activity had elevated predicted proportions of MetS (49%, 95% CI 39% to 58%). Among men, MetS ranged from 26% to 41% depending on childhood social adversity and education. Clustering for MetS components differed from the syndrome and across components. Study site was a primary partitioning variable for all components except HDL cholesterol. Sex was important for most components. Conclusion MOB is a promising technique for identifying disease risk clusters (eg, vulnerable populations) in modestly sized samples. PMID:29500203

Partition coefficients of methylated DNA bases obtained from free energy calculations with molecular electron density derived atomic charges.

PubMed

Lara, A; Riquelme, M; Vöhringer-Martinez, E

2018-05-11

Partition coefficients serve in various areas as pharmacology and environmental sciences to predict the hydrophobicity of different substances. Recently, they have also been used to address the accuracy of force fields for various organic compounds and specifically the methylated DNA bases. In this study, atomic charges were derived by different partitioning methods (Hirshfeld and Minimal Basis Iterative Stockholder) directly from the electron density obtained by electronic structure calculations in a vacuum, with an implicit solvation model or with explicit solvation taking the dynamics of the solute and the solvent into account. To test the ability of these charges to describe electrostatic interactions in force fields for condensed phases, the original atomic charges of the AMBER99 force field were replaced with the new atomic charges and combined with different solvent models to obtain the hydration and chloroform solvation free energies by molecular dynamics simulations. Chloroform-water partition coefficients derived from the obtained free energies were compared to experimental and previously reported values obtained with the GAFF or the AMBER-99 force field. The results show that good agreement with experimental data is obtained when the polarization of the electron density by the solvent has been taken into account, and when the energy needed to polarize the electron density of the solute has been considered in the transfer free energy. These results were further confirmed by hydration free energies of polar and aromatic amino acid side chain analogs. Comparison of the two partitioning methods, Hirshfeld-I and Minimal Basis Iterative Stockholder (MBIS), revealed some deficiencies in the Hirshfeld-I method related to the unstable isolated anionic nitrogen pro-atom used in the method. Hydration free energies and partitioning coefficients obtained with atomic charges from the MBIS partitioning method accounting for polarization by the implicit solvation model are in good agreement with the experimental values. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

State-dependent metabolic partitioning and energy conservation: A theoretical framework for understanding the function of sleep.

PubMed

Schmidt, Markus H; Swang, Theodore W; Hamilton, Ian M; Best, Janet A

2017-01-01

Metabolic rate reduction has been considered the mechanism by which sleep conserves energy, similar to torpor or hibernation. This mechanism of energy savings is in conflict with the known upregulation (compared to wake) of diverse functions during sleep and neglects a potential role in energy conservation for partitioning of biological operations by behavioral state. Indeed, energy savings as derived from state-dependent resource allocations have yet to be examined. A mathematical model is presented based on relative rates of energy deployment for biological processes upregulated during either wake or sleep. Using this model, energy savings from sleep-wake cycling over constant wakefulness is computed by comparing stable limit cycles for systems of differential equations. A primary objective is to compare potential energy savings derived from state-dependent metabolic partitioning versus metabolic rate reduction. Additionally, energy conservation from sleep quota and the circadian system are also quantified in relation to a continuous wake condition. As a function of metabolic partitioning, our calculations show that coupling of metabolic operations with behavioral state may provide comparatively greater energy savings than the measured decrease in metabolic rate, suggesting that actual energy savings derived from sleep may be more than 4-fold greater than previous estimates. A combination of state-dependent metabolic partitioning and modest metabolic rate reduction during sleep may enhance energy savings beyond what is achievable through metabolic partitioning alone; however, the relative contribution from metabolic partitioning diminishes as metabolic rate is decreased during the rest phase. Sleep quota and the circadian system further augment energy savings in the model. Finally, we propose that state-dependent resource allocation underpins both sleep homeostasis and the optimization of daily energy conservation across species. This new paradigm identifies an evolutionary selective advantage for the upregulation of central and peripheral biological processes during sleep, presenting a unifying construct to understand sleep function.

Inference and Analysis of Population Structure Using Genetic Data and Network Theory.

PubMed

Greenbaum, Gili; Templeton, Alan R; Bar-David, Shirli

2016-04-01

Clustering individuals to subpopulations based on genetic data has become commonplace in many genetic studies. Inference about population structure is most often done by applying model-based approaches, aided by visualization using distance-based approaches such as multidimensional scaling. While existing distance-based approaches suffer from a lack of statistical rigor, model-based approaches entail assumptions of prior conditions such as that the subpopulations are at Hardy-Weinberg equilibria. Here we present a distance-based approach for inference about population structure using genetic data by defining population structure using network theory terminology and methods. A network is constructed from a pairwise genetic-similarity matrix of all sampled individuals. The community partition, a partition of a network to dense subgraphs, is equated with population structure, a partition of the population to genetically related groups. Community-detection algorithms are used to partition the network into communities, interpreted as a partition of the population to subpopulations. The statistical significance of the structure can be estimated by using permutation tests to evaluate the significance of the partition's modularity, a network theory measure indicating the quality of community partitions. To further characterize population structure, a new measure of the strength of association (SA) for an individual to its assigned community is presented. The strength of association distribution (SAD) of the communities is analyzed to provide additional population structure characteristics, such as the relative amount of gene flow experienced by the different subpopulations and identification of hybrid individuals. Human genetic data and simulations are used to demonstrate the applicability of the analyses. The approach presented here provides a novel, computationally efficient model-free method for inference about population structure that does not entail assumption of prior conditions. The method is implemented in the software NetStruct (available at https://giligreenbaum.wordpress.com/software/). Copyright © 2016 by the Genetics Society of America.

[Analytic methods for seed models with genotype x environment interactions].

PubMed

Zhu, J

1996-01-01

Genetic models with genotype effect (G) and genotype x environment interaction effect (GE) are proposed for analyzing generation means of seed quantitative traits in crops. The total genetic effect (G) is partitioned into seed direct genetic effect (G0), cytoplasm genetic of effect (C), and maternal plant genetic effect (Gm). Seed direct genetic effect (G0) can be further partitioned into direct additive (A) and direct dominance (D) genetic components. Maternal genetic effect (Gm) can also be partitioned into maternal additive (Am) and maternal dominance (Dm) genetic components. The total genotype x environment interaction effect (GE) can also be partitioned into direct genetic by environment interaction effect (G0E), cytoplasm genetic by environment interaction effect (CE), and maternal genetic by environment interaction effect (GmE). G0E can be partitioned into direct additive by environment interaction (AE) and direct dominance by environment interaction (DE) genetic components. GmE can also be partitioned into maternal additive by environment interaction (AmE) and maternal dominance by environment interaction (DmE) genetic components. Partitions of genetic components are listed for parent, F1, F2 and backcrosses. A set of parents, their reciprocal F1 and F2 seeds is applicable for efficient analysis of seed quantitative traits. MINQUE(0/1) method can be used for estimating variance and covariance components. Unbiased estimation for covariance components between two traits can also be obtained by the MINQUE(0/1) method. Random genetic effects in seed models are predictable by the Adjusted Unbiased Prediction (AUP) approach with MINQUE(0/1) method. The jackknife procedure is suggested for estimation of sampling variances of estimated variance and covariance components and of predicted genetic effects, which can be further used in a t-test for parameter. Unbiasedness and efficiency for estimating variance components and predicting genetic effects are tested by Monte Carlo simulations.

The role of branch architecture in assimilate production and partitioning: the example of apple (Malus domestica)

PubMed Central

Fanwoua, Julienne; Bairam, Emna; Delaire, Mickael; Buck-Sorlin, Gerhard

2014-01-01

Understanding the role of branch architecture in carbon production and allocation is essential to gain more insight into the complex process of assimilate partitioning in fruit trees. This mini review reports on the current knowledge of the role of branch architecture in carbohydrate production and partitioning in apple. The first-order carrier branch of apple illustrates the complexity of branch structure emerging from bud activity events and encountered in many fruit trees. Branch architecture influences carbon production by determining leaf exposure to light and by affecting leaf internal characteristics related to leaf photosynthetic capacity. The dynamics of assimilate partitioning between branch organs depends on the stage of development of sources and sinks. The sink strength of various branch organs and their relative positioning on the branch also affect partitioning. Vascular connections between branch organs determine major pathways for branch assimilate transport. We propose directions for employing a modeling approach to further elucidate the role of branch architecture on assimilate partitioning. PMID:25071813

The influence of hydrogen bonding on partition coefficients

NASA Astrophysics Data System (ADS)

Borges, Nádia Melo; Kenny, Peter W.; Montanari, Carlos A.; Prokopczyk, Igor M.; Ribeiro, Jean F. R.; Rocha, Josmar R.; Sartori, Geraldo Rodrigues

2017-02-01

This Perspective explores how consideration of hydrogen bonding can be used to both predict and better understand partition coefficients. It is shown how polarity of both compounds and substructures can be estimated from measured alkane/water partition coefficients. When polarity is defined in this manner, hydrogen bond donors are typically less polar than hydrogen bond acceptors. Analysis of alkane/water partition coefficients in conjunction with molecular electrostatic potential calculations suggests that aromatic chloro substituents may be less lipophilic than is generally believed and that some of the effect of chloro-substitution stems from making the aromatic π-cloud less available to hydrogen bond donors. Relationships between polarity and calculated hydrogen bond basicity are derived for aromatic nitrogen and carbonyl oxygen. Aligned hydrogen bond acceptors appear to present special challenges for prediction of alkane/water partition coefficients and this may reflect `frustration' of solvation resulting from overlapping hydration spheres. It is also shown how calculated hydrogen bond basicity can be used to model the effect of aromatic aza-substitution on octanol/water partition coefficients.

Analysis of red blood cell partitioning at bifurcations in simulated microvascular networks

NASA Astrophysics Data System (ADS)

Balogh, Peter; Bagchi, Prosenjit

2018-05-01

Partitioning of red blood cells (RBCs) at vascular bifurcations has been studied over many decades using in vivo, in vitro, and theoretical models. These studies have shown that RBCs usually do not distribute to the daughter vessels with the same proportion as the blood flow. Such disproportionality occurs, whereby the cell distribution fractions are either higher or lower than the flow fractions and have been referred to as classical partitioning and reverse partitioning, respectively. The current work presents a study of RBC partitioning based on, for the first time, a direct numerical simulation (DNS) of a flowing cell suspension through modeled vascular networks that are comprised of multiple bifurcations and have topological similarity to microvasculature in vivo. The flow of deformable RBCs at physiological hematocrits is considered through the networks, and the 3D dynamics of each individual cell are accurately resolved. The focus is on the detailed analysis of the partitioning, based on the DNS data, as it develops naturally in successive bifurcations, and the underlying mechanisms. We find that while the time-averaged partitioning at a bifurcation manifests in one of two ways, namely, the classical or reverse partitioning, the time-dependent behavior can cycle between these two types. We identify and analyze four different cellular-scale mechanisms underlying the time-dependent partitioning. These mechanisms arise, in general, either due to an asymmetry in the RBC distribution in the feeding vessels caused by the events at an upstream bifurcation or due to a temporary increase in cell concentration near capillary bifurcations. Using the DNS results, we show that a positive skewness in the hematocrit profile in the feeding vessel is associated with the classical partitioning, while a negative skewness is associated with the reverse one. We then present a detailed analysis of the two components of disproportionate partitioning as identified in prior studies, namely, plasma skimming and cell screening. The plasma skimming component is shown to under-predict the disproportionality, leaving the cell screening component to make up for the difference. The crossing of the separation surface by the cells is observed to be a dominant mechanism underlying the cell screening, which is shown to mitigate extreme heterogeneity in RBC distribution across the networks.

Partition coefficients of organic compounds between water and imidazolium-, pyridinium-, and phosphonium-based ionic liquids.

PubMed

Padró, Juan M; Pellegrino Vidal, Rocío B; Reta, Mario

2014-12-01

The partition coefficients, P IL/w, of several compounds, some of them of biological and pharmacological interest, between water and room-temperature ionic liquids based on the imidazolium, pyridinium, and phosphonium cations, namely 1-octyl-3-methylimidazolium hexafluorophosphate, N-octylpyridinium tetrafluorophosphate, trihexyl(tetradecyl)phosphonium chloride, trihexyl(tetradecyl)phosphonium bromide, trihexyl(tetradecyl)phosphonium bis(trifluoromethylsulfonyl)imide, and trihexyl(tetradecyl)phosphonium dicyanamide, were accurately measured. In this way, we extended our database of partition coefficients in room-temperature ionic liquids previously reported. We employed the solvation parameter model with different probe molecules (the training set) to elucidate the chemical interactions involved in the partition process and discussed the most relevant differences among the three types of ionic liquids. The multiparametric equations obtained with the aforementioned model were used to predict the partition coefficients for compounds (the test set) not present in the training set, most being of biological and pharmacological interest. An excellent agreement between calculated and experimental log P IL/w values was obtained. Thus, the obtained equations can be used to predict, a priori, the extraction efficiency for any compound using these ionic liquids as extraction solvents in liquid-liquid extractions.

Blue Water Trade-Offs With Vegetation in a CO2-Enriched Climate

NASA Astrophysics Data System (ADS)

Mankin, Justin S.; Seager, Richard; Smerdon, Jason E.; Cook, Benjamin I.; Williams, A. Park; Horton, Radley M.

2018-04-01

Present and future freshwater availability and drought risks are physically tied to the responses of surface vegetation to increasing CO2. A single-model large ensemble identifies the occurrence of colocated warming- and CO2-induced leaf area index increases with summer soil moisture declines. This pattern of "greening" and "drying," which occurs over 42% of global vegetated land area, is largely attributable to changes in the partitioning of precipitation at the land surface away from runoff and toward terrestrial vegetation ecosystems. Changes in runoff and ecosystem partitioning are inversely related, with changes in runoff partitioning being governed by changes in precipitation (mean and extremes) and ecosystem partitioning being governed by ecosystem water use and surface resistance to evapotranspiration (ET). Projections show that warming-influenced and CO2-enriched terrestrial vegetation ecosystems use water that historically would have been partitioned to runoff over 48% of global vegetated land areas, largely in Western North America, the Amazon, and Europe, many of the same regions with colocated greening and drying. These results have implications for how water available for people will change in response to anthropogenic warming and raise important questions about model representations of vegetation water responses to high CO2.

A Sharp methodology for VLSI layout

NASA Astrophysics Data System (ADS)

Bapat, Shekhar

1993-01-01

The layout problem for VLSI circuits is recognized as a very difficult problem and has been traditionally decomposed into the several seemingly independent sub-problems of placement, global routing, and detailed routing. Although this structure achieves a reduction in programming complexity, it is also typically accompanied by a reduction in solution quality. Most current placement research recognizes that the separation is artificial, and that the placement and routing problems should be solved ideally in tandem. We propose a new interconnection model, Sharp and an associated partitioning algorithm. The Sharp interconnection model uses a partitioning shape that roughly resembles the musical sharp 'number sign' and makes extensive use of pre-computed rectilinear Steiner trees. The model is designed to generate strategic routing information along with the partitioning results. Additionally, the Sharp model also generates estimates of the routing congestion. We also propose the Sharp layout heuristic that solves the layout problem in its entirety. The Sharp layout heuristic makes extensive use of the Sharp partitioning model. The use of precomputed Steiner tree forms enables the method to model accurately net characteristics. For example, the Steiner tree forms can model both the length of the net and more importantly its route. In fact, the tree forms are also appropriate for modeling the timing delays of nets. The Sharp heuristic works to minimize both the total layout area by minimizing total net length (thus reducing the total wiring area), and the congestion imbalances in the various channels (thus reducing the unused or wasted channel area). Our heuristic uses circuit element movements amongst the different partitioning blocks and selection of alternate minimal Steiner tree forms to achieve this goal. The objective function for the algorithm can be modified readily to include other important circuit constraints like propagation delays. The layout technique first computes a very high-level approximation of the layout solution (i.e., the positions of the circuit elements and the associated net routes). The approximate solution is alternately refined, objective function. The technique creates well defined sub-problems and offers intermediary steps that can be solved in parallel, as well as a parallel mechanism to merge the sub-problem solutions.

Coupling Surfactants/Cosolvents with Oxidants: Effects on Site Characterization and DNAPL Remediation

NASA Astrophysics Data System (ADS)

Dugan, P. J.; Siegrist, R. L.; Crimi, M. L.

2004-12-01

Within the last decade, surfactant-enhanced aquifer remediation \\(SEAR\\), and more recently, in-situ chemical oxidation \\(ISCO\\) show promise for remediation of dense nonaqueous phase liquid \\(DNAPL\\) contamination in the subsurface. DNAPL removal is typically difficult to achieve with one remedial technique; however, coupling of treatments can be a highly effective method for remediation of DNAPL contamination. Little research has been completed to date to evaluate such coupling and the factors that impact appropriate engineering design and remediation performance assessment. Partitioning tracer tests (PTTs) are a promising method for estimating the volume and distribution of DNAPL. PTTs have several useful purposes: locating subsurface DNAPL zones, estimating NAPL saturation or volume within these contaminated zones, and providing a quantitative and qualitative means of assessing remediation performance. PTT theory permits direct calculation of the NAPL saturation from the chromatographic separation of a tracer pulse consisting of suites of partitioning and non-partitioning tracers that travel with the advecting groundwater. The PTT has been used with limited success after surfactant/cosolvent recovery but has not been assessed as a performance assessment tool after ISCO. There are several factors that could potentially impact the feasibility of the PTT after ISCO. First, previous batch experiments indicate that partitioning tracers degrade in the presence of the oxidant potassium permanganate. Secondly, tracer partitioning could be inhibited by manganese dioxide film formation after chemical oxidation of DNAPL. Both of these factors have potential to influence partitioning tracer transport, which could lead to inaccurate estimates of the post-remediation NAPL saturation, and therefore remediation efficiency. There is a need for researching PTTs after surfactant/cosolvent coupling with ISCO. In general, DNAPL-zone characterization methods have significant uncertainty, and assessing remediation efficiency is difficult. Effluent concentrations can be monitored in the extraction fluid during surfactant/cosolvent flushing, as an independent measure of mass removed. However, a challenge with ISCO in terms of performance assessment is that there is no way to directly measure mass destroyed, except through post-remediation characterization (i.e., PTTs or soil cores). Column and 2-D cell studies were conducted to investigate removal of DNAPL with surfactant/cosolvent flushing coupled with ISCO using the oxidant potassium permanganate. Partitioning and non-partitioning tracers were used in the pre- and post-remediation studies to investigate the effect of these remedial techniques on the viability of PTT.

Z/sub n/ Baxter model: symmetries and the Belavin parametrization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Richey, M.P.; Tracy, C.A.

1986-02-01

The Z/sub n/ Baxter model is an exactly solvable lattice model in the special case of the Belavin parametrization. For this parametrization the authors calculate the partition function in an antiferromagnetic region and the order parameter in a ferromagnetic region. They find that the order parameter is expressible in terms of a modular function of level n which for n=2 is the Onsager-Yang-Baxter result. In addition they determine the symmetry group of the finite lattice partition function for the general Z/sub n/ Baxter model.

ITFITS model for vibration--translation energy partitioning in atom-- polyatomic molecule collisions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shobatake, K.; Rice, S.A.; Lee, Y.T.

1973-09-01

A model for vibration-translation energy partitioning in the collinear collision of an atom and an axially symmetric polyatonaic molecule is proposed. The model is based on an extension of the ideas of Mahan and Heidrich, Wilson, and Rapp. Comparison of energy transfers computed from classical trajesctory calculations and the model proposed indicate good agreement when the mass of the free atom is small relative to the mass of the bound atom it strikes. The agreement is less satisfactory when that mass ratio becomes large. (auth)

A physically based catchment partitioning method for hydrological analysis

NASA Astrophysics Data System (ADS)

Menduni, Giovanni; Riboni, Vittoria

2000-07-01

We propose a partitioning method for the topographic surface, which is particularly suitable for hydrological distributed modelling and shallow-landslide distributed modelling. The model provides variable mesh size and appears to be a natural evolution of contour-based digital terrain models. The proposed method allows the drainage network to be derived from the contour lines. The single channels are calculated via a search for the steepest downslope lines. Then, for each network node, the contributing area is determined by means of a search for both steepest upslope and downslope lines. This leads to the basin being partitioned into physically based finite elements delimited by irregular polygons. In particular, the distributed computation of local geomorphological parameters (i.e. aspect, average slope and elevation, main stream length, concentration time, etc.) can be performed easily for each single element. The contributing area system, together with the information on the distribution of geomorphological parameters provide a useful tool for distributed hydrological modelling and simulation of environmental processes such as erosion, sediment transport and shallow landslides.

Separation of very hydrophobic analytes by micellar electrokinetic chromatography IV. Modeling of the effective electrophoretic mobility from carbon number equivalents and octanol-water partition coefficients.

PubMed

Huhn, Carolin; Pyell, Ute

2008-07-11

It is investigated whether those relationships derived within an optimization scheme developed previously to optimize separations in micellar electrokinetic chromatography can be used to model effective electrophoretic mobilities of analytes strongly differing in their properties (polarity and type of interaction with the pseudostationary phase). The modeling is based on two parameter sets: (i) carbon number equivalents or octanol-water partition coefficients as analyte descriptors and (ii) four coefficients describing properties of the separation electrolyte (based on retention data for a homologous series of alkyl phenyl ketones used as reference analytes). The applicability of the proposed model is validated comparing experimental and calculated effective electrophoretic mobilities. The results demonstrate that the model can effectively be used to predict effective electrophoretic mobilities of neutral analytes from the determined carbon number equivalents or from octanol-water partition coefficients provided that the solvation parameters of the analytes of interest are similar to those of the reference analytes.

Desorption modeling of hydrophobic organic chemicals from plastic sheets using experimentally determined diffusion coefficients in plastics.

PubMed

Lee, Hwang; Byun, Da-Eun; Kim, Ju Min; Kwon, Jung-Hwan

2018-01-01

To evaluate rate of migration from plastic debris, desorption of model hydrophobic organic chemicals (HOCs) from polyethylene (PE)/polypropylene (PP) films to water was measured using PE/PP films homogeneously loaded with the HOCs. The HOCs fractions remaining in the PE/PP films were compared with those predicted using a model characterized by the mass transfer Biot number. The experimental data agreed with the model simulation, indicating that HOCs desorption from plastic particles can generally be described by the model. For hexachlorocyclohexanes with lower plastic-water partition coefficients, desorption was dominated by diffusion in the plastic film, whereas desorption of chlorinated benzenes with higher partition coefficients was determined by diffusion in the aqueous boundary layer. Evaluation of the fraction of HOCs remaining in plastic films with respect to film thickness and desorption time showed that the partition coefficient between plastic and water is the most important parameter influencing the desorption half-life. Copyright © 2017 Elsevier Ltd. All rights reserved.

Shear Stress Partitioning in Large Patches of Roughness in the Atmospheric Inertial Sublayer

NASA Technical Reports Server (NTRS)

Gillies, John A.; Nickling, William G.; King, James

2007-01-01

Drag partition measurements were made in the atmospheric inertial sublayer for six roughness configurations made up of solid elements in staggered arrays of different roughness densities. The roughness was in the form of a patch within a large open area and in the shape of an equilateral triangle with 60 m long sides. Measurements were obtained of the total shear stress (tau) acting on the surfaces, the surface shear stress on the ground between the elements (tau(sub S)) and the drag force on the elements for each roughness array. The measurements indicated that tau(sub S) quickly reduced near the leading edge of the roughness compared with tau, and a tau(sub S) minimum occurs at a normalized distance (x/h, where h is element height) of approx. -42 (downwind of the roughness leading edge is negative), then recovers to a relatively stable value. The location of the minimum appears to scale with element height and not roughness density. The force on the elements decreases exponentially with normalized downwind distance and this rate of change scales with the roughness density, with the rate of change increasing as roughness density increases. Average tau(sub S): tau values for the six roughness surfaces scale predictably as a function of roughness density and in accordance with a shear stress partitioning model. The shear stress partitioning model performed very well in predicting the amount of surface shear stress, given knowledge of the stated input parameters for these patches of roughness. As the shear stress partitioning relationship within the roughness appears to come into equilibrium faster for smaller roughness element sizes it would also appear the shear stress partitioning model can be applied with confidence for smaller patches of smaller roughness elements than those used in this experiment.

DOE Office of Scientific and Technical Information (OSTI.GOV)

McCoy, Daniel T.; Hartmann, Dennis L.; Zelinka, Mark D.

Increasing optical depth poleward of 45° is a robust response to warming in global climate models. Much of this cloud optical depth increase has been hypothesized to be due to transitions from ice-dominated to liquid-dominated mixed-phase cloud. In this study, the importance of liquid-ice partitioning for the optical depth feedback is quantified for 19 Coupled Model Intercomparison Project Phase 5 models. All models show a monotonic partitioning of ice and liquid as a function of temperature, but the temperature at which ice and liquid are equally mixed (the glaciation temperature) varies by as much as 40 K across models. Modelsmore » that have a higher glaciation temperature are found to have a smaller climatological liquid water path (LWP) and condensed water path and experience a larger increase in LWP as the climate warms. The ice-liquid partitioning curve of each model may be used to calculate the response of LWP to warming. It is found that the repartitioning between ice and liquid in a warming climate contributes at least 20% to 80% of the increase in LWP as the climate warms, depending on model. Intermodel differences in the climatological partitioning between ice and liquid are estimated to contribute at least 20% to the intermodel spread in the high-latitude LWP response in the mixed-phase region poleward of 45°S. As a result, it is hypothesized that a more thorough evaluation and constraint of global climate model mixed-phase cloud parameterizations and validation of the total condensate and ice-liquid apportionment against observations will yield a substantial reduction in model uncertainty in the high-latitude cloud response to warming.« less

Screening-level models to estimate partition ratios of organic chemicals between polymeric materials, air and water.

PubMed

Reppas-Chrysovitsinos, Efstathios; Sobek, Anna; MacLeod, Matthew

2016-06-15

Polymeric materials flowing through the technosphere are repositories of organic chemicals throughout their life cycle. Equilibrium partition ratios of organic chemicals between these materials and air (KMA) or water (KMW) are required for models of fate and transport, high-throughput exposure assessment and passive sampling. KMA and KMW have been measured for a growing number of chemical/material combinations, but significant data gaps still exist. We assembled a database of 363 KMA and 910 KMW measurements for 446 individual compounds and nearly 40 individual polymers and biopolymers, collected from 29 studies. We used the EPI Suite and ABSOLV software packages to estimate physicochemical properties of the compounds and we employed an empirical correlation based on Trouton's rule to adjust the measured KMA and KMW values to a standard reference temperature of 298 K. Then, we used a thermodynamic triangle with Henry's law constant to calculate a complete set of 1273 KMA and KMW values. Using simple linear regression, we developed a suite of single parameter linear free energy relationship (spLFER) models to estimate KMA from the EPI Suite-estimated octanol-air partition ratio (KOA) and KMW from the EPI Suite-estimated octanol-water (KOW) partition ratio. Similarly, using multiple linear regression, we developed a set of polyparameter linear free energy relationship (ppLFER) models to estimate KMA and KMW from ABSOLV-estimated Abraham solvation parameters. We explored the two LFER approaches to investigate (1) their performance in estimating partition ratios, and (2) uncertainties associated with treating all different polymers as a single "bulk" polymeric material compartment. The models we have developed are suitable for screening assessments of the tendency for organic chemicals to be emitted from materials, and for use in multimedia models of the fate of organic chemicals in the indoor environment. In screening applications we recommend that KMA and KMW be modeled as 0.06 ×KOA and 0.06 ×KOW respectively, with an uncertainty range of a factor of 15.

Field-scale prediction of enhanced DNAPL dissolution based on partitioning tracers.

PubMed

Wang, Fang; Annable, Michael D; Jawitz, James W

2013-09-01

The equilibrium streamtube model (EST) has demonstrated the ability to accurately predict dense nonaqueous phase liquid (DNAPL) dissolution in laboratory experiments and numerical simulations. Here the model is applied to predict DNAPL dissolution at a tetrachloroethylene (PCE)-contaminated dry cleaner site, located in Jacksonville, Florida. The EST model is an analytical solution with field-measurable input parameters. Measured data from a field-scale partitioning tracer test were used to parameterize the EST model and the predicted PCE dissolution was compared to measured data from an in-situ ethanol flood. In addition, a simulated partitioning tracer test from a calibrated, three-dimensional, spatially explicit multiphase flow model (UTCHEM) was also used to parameterize the EST analytical solution. The EST ethanol prediction based on both the field partitioning tracer test and the simulation closely matched the total recovery well field ethanol data with Nash-Sutcliffe efficiency E=0.96 and 0.90, respectively. The EST PCE predictions showed a peak shift to earlier arrival times for models based on either field-measured or simulated partitioning tracer tests, resulting in poorer matches to the field PCE data in both cases. The peak shifts were concluded to be caused by well screen interval differences between the field tracer test and ethanol flood. Both the EST model and UTCHEM were also used to predict PCE aqueous dissolution under natural gradient conditions, which has a much less complex flow pattern than the forced-gradient double five spot used for the ethanol flood. The natural gradient EST predictions based on parameters determined from tracer tests conducted with a complex flow pattern underestimated the UTCHEM-simulated natural gradient total mass removal by 12% after 170 pore volumes of water flushing indicating that some mass was not detected by the tracers likely due to stagnation zones in the flow field. These findings highlight the important influence of well configuration and the associated flow patterns on dissolution. © 2013.

Field-scale prediction of enhanced DNAPL dissolution based on partitioning tracers

NASA Astrophysics Data System (ADS)

Wang, Fang; Annable, Michael D.; Jawitz, James W.

2013-09-01

The equilibrium streamtube model (EST) has demonstrated the ability to accurately predict dense nonaqueous phase liquid (DNAPL) dissolution in laboratory experiments and numerical simulations. Here the model is applied to predict DNAPL dissolution at a tetrachloroethylene (PCE)-contaminated dry cleaner site, located in Jacksonville, Florida. The EST model is an analytical solution with field-measurable input parameters. Measured data from a field-scale partitioning tracer test were used to parameterize the EST model and the predicted PCE dissolution was compared to measured data from an in-situ ethanol flood. In addition, a simulated partitioning tracer test from a calibrated, three-dimensional, spatially explicit multiphase flow model (UTCHEM) was also used to parameterize the EST analytical solution. The EST ethanol prediction based on both the field partitioning tracer test and the simulation closely matched the total recovery well field ethanol data with Nash-Sutcliffe efficiency E = 0.96 and 0.90, respectively. The EST PCE predictions showed a peak shift to earlier arrival times for models based on either field-measured or simulated partitioning tracer tests, resulting in poorer matches to the field PCE data in both cases. The peak shifts were concluded to be caused by well screen interval differences between the field tracer test and ethanol flood. Both the EST model and UTCHEM were also used to predict PCE aqueous dissolution under natural gradient conditions, which has a much less complex flow pattern than the forced-gradient double five spot used for the ethanol flood. The natural gradient EST predictions based on parameters determined from tracer tests conducted with a complex flow pattern underestimated the UTCHEM-simulated natural gradient total mass removal by 12% after 170 pore volumes of water flushing indicating that some mass was not detected by the tracers likely due to stagnation zones in the flow field. These findings highlight the important influence of well configuration and the associated flow patterns on dissolution.

Estimation of Survival Probabilities for Use in Cost-effectiveness Analyses: A Comparison of a Multi-state Modeling Survival Analysis Approach with Partitioned Survival and Markov Decision-Analytic Modeling

PubMed Central

Williams, Claire; Lewsey, James D.; Mackay, Daniel F.; Briggs, Andrew H.

2016-01-01

Modeling of clinical-effectiveness in a cost-effectiveness analysis typically involves some form of partitioned survival or Markov decision-analytic modeling. The health states progression-free, progression and death and the transitions between them are frequently of interest. With partitioned survival, progression is not modeled directly as a state; instead, time in that state is derived from the difference in area between the overall survival and the progression-free survival curves. With Markov decision-analytic modeling, a priori assumptions are often made with regard to the transitions rather than using the individual patient data directly to model them. This article compares a multi-state modeling survival regression approach to these two common methods. As a case study, we use a trial comparing rituximab in combination with fludarabine and cyclophosphamide v. fludarabine and cyclophosphamide alone for the first-line treatment of chronic lymphocytic leukemia. We calculated mean Life Years and QALYs that involved extrapolation of survival outcomes in the trial. We adapted an existing multi-state modeling approach to incorporate parametric distributions for transition hazards, to allow extrapolation. The comparison showed that, due to the different assumptions used in the different approaches, a discrepancy in results was evident. The partitioned survival and Markov decision-analytic modeling deemed the treatment cost-effective with ICERs of just over £16,000 and £13,000, respectively. However, the results with the multi-state modeling were less conclusive, with an ICER of just over £29,000. This work has illustrated that it is imperative to check whether assumptions are realistic, as different model choices can influence clinical and cost-effectiveness results. PMID:27698003

Estimation of Survival Probabilities for Use in Cost-effectiveness Analyses: A Comparison of a Multi-state Modeling Survival Analysis Approach with Partitioned Survival and Markov Decision-Analytic Modeling.

PubMed

Williams, Claire; Lewsey, James D; Mackay, Daniel F; Briggs, Andrew H

2017-05-01

Modeling of clinical-effectiveness in a cost-effectiveness analysis typically involves some form of partitioned survival or Markov decision-analytic modeling. The health states progression-free, progression and death and the transitions between them are frequently of interest. With partitioned survival, progression is not modeled directly as a state; instead, time in that state is derived from the difference in area between the overall survival and the progression-free survival curves. With Markov decision-analytic modeling, a priori assumptions are often made with regard to the transitions rather than using the individual patient data directly to model them. This article compares a multi-state modeling survival regression approach to these two common methods. As a case study, we use a trial comparing rituximab in combination with fludarabine and cyclophosphamide v. fludarabine and cyclophosphamide alone for the first-line treatment of chronic lymphocytic leukemia. We calculated mean Life Years and QALYs that involved extrapolation of survival outcomes in the trial. We adapted an existing multi-state modeling approach to incorporate parametric distributions for transition hazards, to allow extrapolation. The comparison showed that, due to the different assumptions used in the different approaches, a discrepancy in results was evident. The partitioned survival and Markov decision-analytic modeling deemed the treatment cost-effective with ICERs of just over £16,000 and £13,000, respectively. However, the results with the multi-state modeling were less conclusive, with an ICER of just over £29,000. This work has illustrated that it is imperative to check whether assumptions are realistic, as different model choices can influence clinical and cost-effectiveness results.

The use of acoustically tuned resonators to improve the sound transmission loss of double panel partitions

NASA Astrophysics Data System (ADS)

Mason, J. M.; Fahy, F. J.

1986-10-01

The effectiveness of tuned Helmholtz resonators connected to the partition cavity in double-leaf partitions utilized in situations requiring low weight structures with high transmission loss is investigated as a method of improving sound transmission loss. This is demonstrated by a simple theoretical model and then experimentally verified. Results show that substantial improvements may be obtained at and around the mass-air-mass frequency for a total resonator volume 15 percent of the cavity volume.

Sarment: Python modules for HMM analysis and partitioning of sequences.

PubMed

Guéguen, Laurent

2005-08-15

Sarment is a package of Python modules for easy building and manipulation of sequence segmentations. It provides efficient implementation of usual algorithms for hidden Markov Model computation, as well as for maximal predictive partitioning. Owing to its very large variety of criteria for computing segmentations, Sarment can handle many kinds of models. Because of object-oriented programming, the results of the segmentation are very easy tomanipulate.

Performance of chromatographic systems to model soil-water sorption.

PubMed

Hidalgo-Rodríguez, Marta; Fuguet, Elisabet; Ràfols, Clara; Rosés, Martí

2012-08-24

A systematic approach for evaluating the goodness of chromatographic systems to model the sorption of neutral organic compounds by soil from water is presented in this work. It is based on the examination of the three sources of error that determine the overall variance obtained when soil-water partition coefficients are correlated against chromatographic retention factors: the variance of the soil-water sorption data, the variance of the chromatographic data, and the variance attributed to the dissimilarity between the two systems. These contributions of variance are easily predicted through the characterization of the systems by the solvation parameter model. According to this method, several chromatographic systems besides the reference octanol-water partition system have been selected to test their performance in the emulation of soil-water sorption. The results from the experimental correlations agree with the predicted variances. The high-performance liquid chromatography system based on an immobilized artificial membrane and the micellar electrokinetic chromatography systems of sodium dodecylsulfate and sodium taurocholate provide the most precise correlation models. They have shown to predict well soil-water sorption coefficients of several tested herbicides. Octanol-water partitions and high-performance liquid chromatography measurements using C18 columns are less suited for the estimation of soil-water partition coefficients. Copyright © 2012 Elsevier B.V. All rights reserved.

Efficient iteration in data-parallel programs with irregular and dynamically distributed data structures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Littlefield, R.J.

1990-02-01

To implement an efficient data-parallel program on a non-shared memory MIMD multicomputer, data and computations must be properly partitioned to achieve good load balance and locality of reference. Programs with irregular data reference patterns often require irregular partitions. Although good partitions may be easy to determine, they can be difficult or impossible to implement in programming languages that provide only regular data distributions, such as blocked or cyclic arrays. We are developing Onyx, a programming system that provides a shared memory model of distributed data structures and extends the concept of data distribution to include irregular and dynamic distributions. Thismore » provides a powerful means to specify irregular partitions. Perhaps surprisingly, programs using it can also execute efficiently. In this paper, we describe and evaluate the Onyx implementation of a model problem that repeatedly executes an irregular but fixed data reference pattern. On an NCUBE hypercube, the speed of the Onyx implementation is comparable to that of carefully handwritten message-passing code.« less

A double-panel active segmented partition module using decoupled analog feedback controllers: numerical model.

PubMed

Sagers, Jason D; Leishman, Timothy W; Blotter, Jonathan D

2009-06-01

Low-frequency sound transmission has long plagued the sound isolation performance of lightweight partitions. Over the past 2 decades, researchers have investigated actively controlled structures to prevent sound transmission from a source space into a receiving space. An approach using active segmented partitions (ASPs) seeks to improve low-frequency sound isolation capabilities. An ASP is a partition which has been mechanically and acoustically segmented into a number of small individually controlled modules. This paper provides a theoretical and numerical development of a single ASP module configuration, wherein each panel of the double-panel structure is independently actuated and controlled by an analog feedback controller. A numerical model is developed to estimate frequency response functions for the purpose of controller design, to understand the effects of acoustic coupling between the panels, to predict the transmission loss of the module in both passive and active states, and to demonstrate that the proposed ASP module will produce bidirectional sound isolation.

Toward prediction of alkane/water partition coefficients.

PubMed

Toulmin, Anita; Wood, J Matthew; Kenny, Peter W

2008-07-10

Partition coefficients were measured for 47 compounds in the hexadecane/water ( P hxd) and 1-octanol/water ( P oct) systems. Some types of hydrogen bond acceptor presented by these compounds to the partitioning systems are not well represented in the literature of alkane/water partitioning. The difference, DeltalogP, between logP oct and logP hxd is a measure of the hydrogen bonding potential of a molecule and is identified as a target for predictive modeling. Minimized molecular electrostatic potential ( V min) was shown to be an effective predictor of the contribution of hydrogen bond acceptors to DeltalogP. Carbonyl oxygen atoms were found to be stronger hydrogen bond acceptors for their electrostatic potential than heteroaromatic nitrogen or oxygen bound to hypervalent sulfur or nitrogen. Values of V min calculated for hydrogen-bonded complexes were used to explore polarization effects. Predicted logP hxd and DeltalogP were shown to be more effective than logP oct for modeling brain penetration for a data set of 18 compounds.

A multiple-time-scale turbulence model based on variable partitioning of turbulent kinetic energy spectrum

NASA Technical Reports Server (NTRS)

Kim, S.-W.; Chen, C.-P.

1987-01-01

A multiple-time-scale turbulence model of a single point closure and a simplified split-spectrum method is presented. In the model, the effect of the ratio of the production rate to the dissipation rate on eddy viscosity is modeled by use of the multiple-time-scales and a variable partitioning of the turbulent kinetic energy spectrum. The concept of a variable partitioning of the turbulent kinetic energy spectrum and the rest of the model details are based on the previously reported algebraic stress turbulence model. Example problems considered include: a fully developed channel flow, a plane jet exhausting into a moving stream, a wall jet flow, and a weakly coupled wake-boundary layer interaction flow. The computational results compared favorably with those obtained by using the algebraic stress turbulence model as well as experimental data. The present turbulence model, as well as the algebraic stress turbulence model, yielded significantly improved computational results for the complex turbulent boundary layer flows, such as the wall jet flow and the wake boundary layer interaction flow, compared with available computational results obtained by using the standard kappa-epsilon turbulence model.

A multiple-time-scale turbulence model based on variable partitioning of the turbulent kinetic energy spectrum

NASA Technical Reports Server (NTRS)

Kim, S.-W.; Chen, C.-P.

1989-01-01

A multiple-time-scale turbulence model of a single point closure and a simplified split-spectrum method is presented. In the model, the effect of the ratio of the production rate to the dissipation rate on eddy viscosity is modeled by use of the multiple-time-scales and a variable partitioning of the turbulent kinetic energy spectrum. The concept of a variable partitioning of the turbulent kinetic energy spectrum and the rest of the model details are based on the previously reported algebraic stress turbulence model. Example problems considered include: a fully developed channel flow, a plane jet exhausting into a moving stream, a wall jet flow, and a weakly coupled wake-boundary layer interaction flow. The computational results compared favorably with those obtained by using the algebraic stress turbulence model as well as experimental data. The present turbulence model, as well as the algebraic stress turbulence model, yielded significantly improved computational results for the complex turbulent boundary layer flows, such as the wall jet flow and the wake boundary layer interaction flow, compared with available computational results obtained by using the standard kappa-epsilon turbulence model.

The characterisation of diesel exhaust particles - composition, size distribution and partitioning.

PubMed

Alam, Mohammed S; Zeraati-Rezaei, Soheil; Stark, Christopher P; Liang, Zhirong; Xu, Hongming; Harrison, Roy M

2016-07-18

A number of major research questions remain concerning the sources and properties of road traffic generated particulate matter. A full understanding of the composition of primary vehicle exhaust aerosol and its contribution to secondary organic aerosol (SOA) formation still remains elusive, and many uncertainties exist relating to the semi-volatile component of the particles. Semi-Volatile Organic Compounds (SVOCs) are compounds which partition directly between the gas and aerosol phases under ambient conditions. The SVOCs in engine exhaust are typically hydrocarbons in the C15-C35 range, and are largely uncharacterised because they are unresolved by traditional gas chromatography, forming a large hump in the chromatogram referred to as Unresolved Complex Mixture (UCM). In this study, thermal desorption coupled to comprehensive Two Dimensional Gas-Chromatography Time-of-Flight Mass-Spectrometry (TD-GC × GC-ToF-MS) was exploited to characterise and quantify the composition of SVOCs from the exhaust emission. Samples were collected from the exhaust of a diesel engine, sampling before and after a diesel oxidation catalyst (DOC), while testing at steady state conditions. Engine exhaust was diluted with air and collected using both filter and impaction (nano-MOUDI), to resolve total mass and size resolved mass respectively. Adsorption tubes were utilised to collect SVOCs in the gas phase and they were then analysed using thermal desorption, while particle size distribution was evaluated by sampling with a DMS500. The SVOCs were observed to contain predominantly n-alkanes, branched alkanes, alkyl-cycloalkanes, alkyl-benzenes, PAHs and various cyclic aromatics. Particle phase compounds identified were similar to those observed in engine lubricants, while vapour phase constituents were similar to those measured in fuels. Preliminary results are presented illustrating differences in the particle size distribution and SVOCs composition when collecting samples with and without a DOC. The results indicate that the DOC tested is of very limited efficiency, under the studied engine operating conditions, for removal of SVOCs, especially at the upper end of the molecular weight range.

Anionic Pt in Silicate Melts at Low Oxygen Fugacity: Speciation, Partitioning and Implications for Core Formation Processes on Asteroids

NASA Technical Reports Server (NTRS)

Medard, E.; Martin, A. M.; Righter, K.; Malouta, A.; Lee, C.-T.

2017-01-01

Most siderophile element concentrations in planetary mantles can be explained by metal/ silicate equilibration at high temperature and pressure during core formation. Highly siderophile elements (HSE = Au, Re, and the Pt-group elements), however, usually have higher mantle abundances than predicted by partitioning models, suggesting that their concentrations have been set by late accretion of material that did not equilibrate with the core. The partitioning of HSE at the low oxygen fugacities relevant for core formation is however poorly constrained due to the lack of sufficient experimental constraints to describe the variations of partitioning with key variables like temperature, pressure, and oxygen fugacity. To better understand the relative roles of metal/silicate partitioning and late accretion, we performed a self-consistent set of experiments that parameterizes the influence of oxygen fugacity, temperature and melt composition on the partitioning of Pt, one of the HSE, between metal and silicate melts. The major outcome of this project is the fact that Pt dissolves in an anionic form in silicate melts, causing a dependence of partitioning on oxygen fugacity opposite to that reported in previous studies.

Cylindric partitions, {{\\boldsymbol{ W }}}_{r} characters and the Andrews-Gordon-Bressoud identities

NASA Astrophysics Data System (ADS)

Foda, O.; Welsh, T. A.

2016-04-01

We study the Andrews-Gordon-Bressoud (AGB) generalisations of the Rogers-Ramanujan q-series identities in the context of cylindric partitions. We recall the definition of r-cylindric partitions, and provide a simple proof of Borodin’s product expression for their generating functions, that can be regarded as a limiting case of an unpublished proof by Krattenthaler. We also recall the relationships between the r-cylindric partition generating functions, the principal characters of {\\hat{{sl}}}r algebras, the {{\\boldsymbol{ M }}}r r,r+d minimal model characters of {{\\boldsymbol{ W }}}r algebras, and the r-string abaci generating functions, providing simple proofs for each. We then set r = 2, and use two-cylindric partitions to re-derive the AGB identities as follows. Firstly, we use Borodin’s product expression for the generating functions of the two-cylindric partitions with infinitely long parts, to obtain the product sides of the AGB identities, times a factor {(q;q)}∞ -1, which is the generating function of ordinary partitions. Next, we obtain a bijection from the two-cylindric partitions, via two-string abaci, into decorated versions of Bressoud’s restricted lattice paths. Extending Bressoud’s method of transforming between restricted paths that obey different restrictions, we obtain sum expressions with manifestly non-negative coefficients for the generating functions of the two-cylindric partitions which contains a factor {(q;q)}∞ -1. Equating the product and sum expressions of the same two-cylindric partitions, and canceling a factor of {(q;q)}∞ -1 on each side, we obtain the AGB identities.

Visual Basic, Excel-based fish population modeling tool - The pallid sturgeon example

USGS Publications Warehouse

Moran, Edward H.; Wildhaber, Mark L.; Green, Nicholas S.; Albers, Janice L.

2016-02-10

The model presented in this report is a spreadsheet-based model using Visual Basic for Applications within Microsoft Excel (http://dx.doi.org/10.5066/F7057D0Z) prepared in cooperation with the U.S. Army Corps of Engineers and U.S. Fish and Wildlife Service. It uses the same model structure and, initially, parameters as used by Wildhaber and others (2015) for pallid sturgeon. The difference between the model structure used for this report and that used by Wildhaber and others (2015) is that variance is not partitioned. For the model of this report, all variance is applied at the iteration and time-step levels of the model. Wildhaber and others (2015) partition variance into parameter variance (uncertainty about the value of a parameter itself) applied at the iteration level and temporal variance (uncertainty caused by random environmental fluctuations with time) applied at the time-step level. They included implicit individual variance (uncertainty caused by differences between individuals) within the time-step level.The interface developed for the model of this report is designed to allow the user the flexibility to change population model structure and parameter values and uncertainty separately for every component of the model. This flexibility makes the modeling tool potentially applicable to any fish species; however, the flexibility inherent in this modeling tool makes it possible for the user to obtain spurious outputs. The value and reliability of the model outputs are only as good as the model inputs. Using this modeling tool with improper or inaccurate parameter values, or for species for which the structure of the model is inappropriate, could lead to untenable management decisions. By facilitating fish population modeling, this modeling tool allows the user to evaluate a range of management options and implications. The goal of this modeling tool is to be a user-friendly modeling tool for developing fish population models useful to natural resource managers to inform their decision-making processes; however, as with all population models, caution is needed, and a full understanding of the limitations of a model and the veracity of user-supplied parameters should always be considered when using such model output in the management of any species.

On models of the genetic code generated by binary dichotomic algorithms.

PubMed

Gumbel, Markus; Fimmel, Elena; Danielli, Alberto; Strüngmann, Lutz

2015-02-01

In this paper we introduce the concept of a BDA-generated model of the genetic code which is based on binary dichotomic algorithms (BDAs). A BDA-generated model is based on binary dichotomic algorithms (BDAs). Such a BDA partitions the set of 64 codons into two disjoint classes of size 32 each and provides a generalization of known partitions like the Rumer dichotomy. We investigate what partitions can be generated when a set of different BDAs is applied sequentially to the set of codons. The search revealed that these models are able to generate code tables with very different numbers of classes ranging from 2 to 64. We have analyzed whether there are models that map the codons to their amino acids. A perfect matching is not possible. However, we present models that describe the standard genetic code with only few errors. There are also models that map all 64 codons uniquely to 64 classes showing that BDAs can be used to identify codons precisely. This could serve as a basis for further mathematical analysis using coding theory, for example. The hypothesis that BDAs might reflect a molecular mechanism taking place in the decoding center of the ribosome is discussed. The scan demonstrated that binary dichotomic partitions are able to model different aspects of the genetic code very well. The search was performed with our tool Beady-A. This software is freely available at http://mi.informatik.hs-mannheim.de/beady-a. It requires a JVM version 6 or higher. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.

Climatic and physiographic controls of spatial variability in surface water balance over the contiguous United States using the Budyko relationship

NASA Astrophysics Data System (ADS)

Abatzoglou, John T.; Ficklin, Darren L.

2017-09-01

The geographic variability in the partitioning of precipitation into surface runoff (Q) and evapotranspiration (ET) is fundamental to understanding regional water availability. The Budyko equation suggests this partitioning is strictly a function of aridity, yet observed deviations from this relationship for individual watersheds impede using the framework to model surface water balance in ungauged catchments and under future climate and land use scenarios. A set of climatic, physiographic, and vegetation metrics were used to model the spatial variability in the partitioning of precipitation for 211 watersheds across the contiguous United States (CONUS) within Budyko's framework through the free parameter ω. A generalized additive model found that four widely available variables, precipitation seasonality, the ratio of soil water holding capacity to precipitation, topographic slope, and the fraction of precipitation falling as snow, explained 81.2% of the variability in ω. The ω model applied to the Budyko equation explained 97% of the spatial variability in long-term Q for an independent set of watersheds. The ω model was also applied to estimate the long-term water balance across the CONUS for both contemporary and mid-21st century conditions. The modeled partitioning of observed precipitation to Q and ET compared favorably across the CONUS with estimates from more sophisticated land-surface modeling efforts. For mid-21st century conditions, the model simulated an increase in the fraction of precipitation used by ET across the CONUS with declines in Q for much of the eastern CONUS and mountainous watersheds across the western United States.

Improved image decompression for reduced transform coding artifacts

NASA Technical Reports Server (NTRS)

Orourke, Thomas P.; Stevenson, Robert L.

1994-01-01

The perceived quality of images reconstructed from low bit rate compression is severely degraded by the appearance of transform coding artifacts. This paper proposes a method for producing higher quality reconstructed images based on a stochastic model for the image data. Quantization (scalar or vector) partitions the transform coefficient space and maps all points in a partition cell to a representative reconstruction point, usually taken as the centroid of the cell. The proposed image estimation technique selects the reconstruction point within the quantization partition cell which results in a reconstructed image which best fits a non-Gaussian Markov random field (MRF) image model. This approach results in a convex constrained optimization problem which can be solved iteratively. At each iteration, the gradient projection method is used to update the estimate based on the image model. In the transform domain, the resulting coefficient reconstruction points are projected to the particular quantization partition cells defined by the compressed image. Experimental results will be shown for images compressed using scalar quantization of block DCT and using vector quantization of subband wavelet transform. The proposed image decompression provides a reconstructed image with reduced visibility of transform coding artifacts and superior perceived quality.

Time and Space Partition Platform for Safe and Secure Flight Software

NASA Astrophysics Data System (ADS)

Esquinas, Angel; Zamorano, Juan; de la Puente, Juan A.; Masmano, Miguel; Crespo, Alfons

2012-08-01

There are a number of research and development activities that are exploring Time and Space Partition (TSP) to implement safe and secure flight software. This approach allows to execute different real-time applications with different levels of criticality in the same computer board. In order to do that, flight applications must be isolated from each other in the temporal and spatial domains. This paper presents the first results of a partitioning platform based on the Open Ravenscar Kernel (ORK+) and the XtratuM hypervisor. ORK+ is a small, reliable realtime kernel supporting the Ada Ravenscar Computational model that is central to the ASSERT development process. XtratuM supports multiple virtual machines, i.e. partitions, on a single computer and is being used in the Integrated Modular Avionics for Space study. ORK+ executes in an XtratuM partition enabling Ada applications to share the computer board with other applications.

A financial market model with two discontinuities: Bifurcation structures in the chaotic domain

NASA Astrophysics Data System (ADS)

Panchuk, Anastasiia; Sushko, Iryna; Westerhoff, Frank

2018-05-01

We continue the investigation of a one-dimensional piecewise linear map with two discontinuity points. Such a map may arise from a simple asset-pricing model with heterogeneous speculators, which can help us to explain the intricate bull and bear behavior of financial markets. Our focus is on bifurcation structures observed in the chaotic domain of the map's parameter space, which is associated with robust multiband chaotic attractors. Such structures, related to the map with two discontinuities, have been not studied before. We show that besides the standard bandcount adding and bandcount incrementing bifurcation structures, associated with two partitions, there exist peculiar bandcount adding and bandcount incrementing structures involving all three partitions. Moreover, the map's three partitions may generate intriguing bistability phenomena.

Model‐based analysis of the influence of catchment properties on hydrologic partitioning across five mountain headwater subcatchments

PubMed Central

Wagener, Thorsten; McGlynn, Brian

2015-01-01

Abstract Ungauged headwater basins are an abundant part of the river network, but dominant influences on headwater hydrologic response remain difficult to predict. To address this gap, we investigated the ability of a physically based watershed model (the Distributed Hydrology‐Soil‐Vegetation Model) to represent controls on metrics of hydrologic partitioning across five adjacent headwater subcatchments. The five study subcatchments, located in Tenderfoot Creek Experimental Forest in central Montana, have similar climate but variable topography and vegetation distribution. This facilitated a comparative hydrology approach to interpret how parameters that influence partitioning, detected via global sensitivity analysis, differ across catchments. Model parameters were constrained a priori using existing regional information and expert knowledge. Influential parameters were compared to perceptions of catchment functioning and its variability across subcatchments. Despite between‐catchment differences in topography and vegetation, hydrologic partitioning across all metrics and all subcatchments was sensitive to a similar subset of snow, vegetation, and soil parameters. Results also highlighted one subcatchment with low certainty in parameter sensitivity, indicating that the model poorly represented some complexities in this subcatchment likely because an important process is missing or poorly characterized in the mechanistic model. For use in other basins, this method can assess parameter sensitivities as a function of the specific ungauged system to which it is applied. Overall, this approach can be employed to identify dominant modeled controls on catchment response and their agreement with system understanding. PMID:27642197

Data-driven reduced order models for effective yield strength and partitioning of strain in multiphase materials

NASA Astrophysics Data System (ADS)

Latypov, Marat I.; Kalidindi, Surya R.

2017-10-01

There is a critical need for the development and verification of practically useful multiscale modeling strategies for simulating the mechanical response of multiphase metallic materials with heterogeneous microstructures. In this contribution, we present data-driven reduced order models for effective yield strength and strain partitioning in such microstructures. These models are built employing the recently developed framework of Materials Knowledge Systems that employ 2-point spatial correlations (or 2-point statistics) for the quantification of the heterostructures and principal component analyses for their low-dimensional representation. The models are calibrated to a large collection of finite element (FE) results obtained for a diverse range of microstructures with various sizes, shapes, and volume fractions of the phases. The performance of the models is evaluated by comparing the predictions of yield strength and strain partitioning in two-phase materials with the corresponding predictions from a classical self-consistent model as well as results of full-field FE simulations. The reduced-order models developed in this work show an excellent combination of accuracy and computational efficiency, and therefore present an important advance towards computationally efficient microstructure-sensitive multiscale modeling frameworks.

The partitioning of heavy metals in incineration of sludges and waste in a bubbling fluidized bed 2. Interpretation of results with a conceptual model.

PubMed

Toledo, José M; Corella, José; Corella, Luis M

2005-11-11

This work addresses the behavior, fate and/or partitioning of six targeted (Cd, Pb, Cr, Cu, Zn and Ni) heavy metals (HMs) in the incineration of sludges and waste in a bubbling fluidized bed (BFB) of 15 cm i.d. and 5.2m high followed by a filter chamber operated at 750-760 degrees C with a commercial ceramic filter. This paper presents three different things: (1) an in depth review of the published work relating to the problem of partitioning of the HMs in BFBs, (2) some more experimental incineration tests regarding the influence of the temperature of the bed of the BFB and the effect of the chlorine content in the feedstock on the partitioning of the HMs, and (3) the modelling of the partitioning of the HMs in the exit flows: bottom ash, coarse fly ashes, fine fly ash and vapour phase. The partitioning of the HMs is governed by fluid dynamic principles together with the kinetics of the diffusion of the HMs inside the ash particles and the kinetics of the reactions between the HMs and the components of the matrix of the ash. Some thermodynamic predictions do not fit the results from the BFB incinerator well enough because equilibria are not reached in at least three exit ash flows: coarse fly ash, fine fly ash and submicron particles. The residence time of these ash particles in these type of incinerators is very short and most of the HMs have no time to diffuse out of the ash particle. Finally, an examination was made on how in the ceramic hot filter the partition coefficients for the HMs increased, mainly for Cd and Pb, when the Cl-content in the feedstock was increased.

Partitioning Behavior of Organic Contaminants in Carbon Storage Environments: A Critical Review

DOE Office of Scientific and Technical Information (OSTI.GOV)

Burant, Aniela; Lowry, Gregory V; Karamalidis, Athanasios K

2012-12-04

Carbon capture and storage is a promising strategy for mitigating the CO{sub 2} contribution to global climate change. The large scale implementation of the technology mandates better understanding of the risks associated with CO{sub 2} injection into geologic formations and the subsequent interactions with groundwater resources. The injected supercritical CO{sub 2} (sc-CO{sub 2}) is a nonpolar solvent that can potentially mobilize organic compounds that exist at residual saturation in the formation. Here, we review the partitioning behavior of selected organic compounds typically found in depleted oil reservoirs in the residual oil–brine–sc-CO{sub 2} system under carbon storage conditions. The solubility ofmore » pure phase organic compounds in sc-CO{sub 2} and partitioning of organic compounds between water and sc-CO{sub 2} follow trends predicted based on thermodynamics. Compounds with high volatility and low aqueous solubility have the highest potential to partition to sc-CO{sub 2}. The partitioning of low volatility compounds to sc-CO{sub 2} can be enhanced by co-solvency due to the presence of higher volatility compounds in the sc-CO{sub 2}. The effect of temperature, pressure, salinity, pH, and dissolution of water molecules into sc-CO{sub 2} on the partitioning behavior of organic compounds in the residual oil-brine-sc-CO{sub 2} system is discussed. Data gaps and research needs for models to predict the partitioning of organic compounds in brines and from complex mixtures of oils are presented. Models need to be able to better incorporate the effect of salinity and co-solvency, which will require more experimental data from key classes of organic compounds.« less

Kinetic limitations on tracer partitioning in ganglia dominated source zones.

PubMed

Ervin, Rhiannon E; Boroumand, Ali; Abriola, Linda M; Ramsburg, C Andrew

2011-11-01

Quantification of the relationship between dense nonaqueous phase liquid (DNAPL) source strength, source longevity and spatial distribution is increasingly recognized as important for effective remedial design. Partitioning tracers are one tool that may permit interrogation of DNAPL architecture. Tracer data are commonly analyzed under the assumption of linear, equilibrium partitioning, although the appropriateness of these assumptions has not been fully explored. Here we focus on elucidating the nonlinear and nonequilibrium partitioning behavior of three selected alcohol tracers - 1-pentanol, 1-hexanol and 2-octanol in a series of batch and column experiments. Liquid-liquid equilibria for systems comprising water, TCE and the selected alcohol illustrate the nonlinear distribution of alcohol between the aqueous and organic phases. Complete quantification of these equilibria facilitates delineation of the limits of applicability of the linear partitioning assumption, and assessment of potential inaccuracies associated with measurement of partition coefficients at a single concentration. Column experiments were conducted under conditions of non-equilibrium to evaluate the kinetics of the reversible absorption of the selected tracers in a sandy medium containing a uniform entrapped saturation of TCE-DNAPL. Experimental tracer breakthrough data were used, in conjunction with mathematical models and batch measurements, to evaluate alternative hypotheses for observed deviations from linear equilibrium partitioning behavior. Analyses suggest that, although all tracers accumulate at the TCE-DNAPL/aqueous interface, surface accumulation does not influence transport at concentrations typically employed for tracer tests. Moreover, results reveal that the kinetics of the reversible absorption process are well described using existing mass transfer correlations originally developed to model aqueous boundary layer resistance for pure-component NAPL dissolution. Copyright © 2011 Elsevier B.V. All rights reserved.

What are the structural features that drive partitioning of proteins in aqueous two-phase systems?

PubMed

Wu, Zhonghua; Hu, Gang; Wang, Kui; Zaslavsky, Boris Yu; Kurgan, Lukasz; Uversky, Vladimir N

2017-01-01

Protein partitioning in aqueous two-phase systems (ATPSs) represents a convenient, inexpensive, and easy to scale-up protein separation technique. Since partition behavior of a protein dramatically depends on an ATPS composition, it would be highly beneficial to have reliable means for (even qualitative) prediction of partitioning of a target protein under different conditions. Our aim was to understand which structural features of proteins contribute to partitioning of a query protein in a given ATPS. We undertook a systematic empirical analysis of relations between 57 numerical structural descriptors derived from the corresponding amino acid sequences and crystal structures of 10 well-characterized proteins and the partition behavior of these proteins in 29 different ATPSs. This analysis revealed that just a few structural characteristics of proteins can accurately determine behavior of these proteins in a given ATPS. However, partition behavior of proteins in different ATPSs relies on different structural features. In other words, we could not find a unique set of protein structural features derived from their crystal structures that could be used for the description of the protein partition behavior of all proteins in all ATPSs analyzed in this study. We likely need to gain better insight into relationships between protein-solvent interactions and protein structure peculiarities, in particular given limitations of the used here crystal structures, to be able to construct a model that accurately predicts protein partition behavior across all ATPSs. Copyright © 2016 Elsevier B.V. All rights reserved.

Semivolatile POA and parameterized total combustion SOA in CMAQv5.2: impacts on source strength and partitioning

EPA Science Inventory

Mounting evidence from field and laboratory observations coupled with atmospheric model analyses shows that primary combustion emissions of organic compounds dynamically partition between the vapor and particulate phases, especially as near-source emissions dilute and cool to amb...

Impact of water use efficiency on eddy covariance flux partitioning using correlation structure analysis

USDA-ARS?s Scientific Manuscript database

Partitioned land surfaces fluxes (e.g. evaporation, transpiration, photosynthesis, and ecosystem respiration) are needed as input, calibration, and validation data for numerous hydrological and land surface models. However, one of the most commonly used techniques for measuring land surface fluxes,...

PAH sorption mechanism and partitioning behavior in lampblack-impacted soils from former oil-gas plant sites.

PubMed

Hong, Lei; Ghosh, Upal; Mahajan, Tania; Zare, Richard N; Luthy, Richard G

2003-08-15

This study assessed polycyclic aromatic hydrocarbon (PAH) association and aqueous partitioning in lampblack-impacted field soils from five sites in California that formerly housed oil-gas process operations. Lampblack is the solid residue resulting from the decomposition of crude oil at high temperatures in the gas-making operation and is coated or impregnated with oil gasification byproducts, among which PAHs are the compounds of the greatest regulatory concern. A suite of complementary measurements investigated the character of lampblack particles and PAH location and the associated effects on PAH partitioning between lampblack and water. PAH analyses on both whole samples and density-separated components demonstrated that 81-100% of PAHs in the lampblack-impacted soils was associated with lampblack particles. FTIR, 13C NMR, and SEM analyses showed that oil-gas lampblack solids comprise primarily aromatic carbon with soot-like structures. A free-phase aromatic oil may be present in some of the lampblack soils containing high PAH concentrations. Comparable long-term aqueous partitioning measurements were obtained with an air-bridge technique and with a centrifugation/alum flocculation procedure. Large solid/water partition coefficient (Kd) values were observed in samples exhibiting lower PAH and oil levels, whereas smaller Kd values were measured in lampblack samples containing high PAH levels. The former result is in agreement with an oil-soot partitioning model, and the latter is in agreement with a coal tar-water partitioning model. Lampblack containing high PAH levels appears to exhaust the sorption capacity of the soot-carbon, creating a free aromatic oil phase that exhibits partitioning behavior similar to PAHs in coal tar. This study improves mechanistic understanding of PAH sorption on aged lampblack residuals at former oil-gas sites and provides a framework for mechanistic assessment of PAH leaching potential and risk from such site materials.

A linear solvation energy relationship model of organic chemical partitioning to dissolved organic carbon.

PubMed

Kipka, Undine; Di Toro, Dominic M

2011-09-01

Predicting the association of contaminants with both particulate and dissolved organic matter is critical in determining the fate and bioavailability of chemicals in environmental risk assessment. To date, the association of a contaminant to particulate organic matter is considered in many multimedia transport models, but the effect of dissolved organic matter is typically ignored due to a lack of either reliable models or experimental data. The partition coefficient to dissolved organic carbon (K(DOC)) may be used to estimate the fraction of a contaminant that is associated with dissolved organic matter. Models relating K(DOC) to the octanol-water partition coefficient (K(OW)) have not been successful for many types of dissolved organic carbon in the environment. Instead, linear solvation energy relationships are proposed to model the association of chemicals with dissolved organic matter. However, more chemically diverse K(DOC) data are needed to produce a more robust model. For humic acid dissolved organic carbon, the linear solvation energy relationship predicts log K(DOC) with a root mean square error of 0.43. Copyright © 2011 SETAC.

Evaluating the environmental fate of pharmaceuticals using a level III model based on poly-parameter linear free energy relationships.

PubMed

Zukowska, Barbara; Breivik, Knut; Wania, Frank

2006-04-15

We recently proposed how to expand the applicability of multimedia models towards polar organic chemicals by expressing environmental phase partitioning with the help of poly-parameter linear free energy relationships (PP-LFERs). Here we elaborate on this approach by applying it to three pharmaceutical substances. A PP-LFER-based version of a Level III fugacity model calculates overall persistence, concentrations and intermedia fluxes of polar and non-polar organic chemicals between air, water, soil and sediments at steady-state. Illustrative modeling results for the pharmaceuticals within a defined coastal region are presented and discussed. The model results are highly sensitive to the degradation rate in water and the equilibrium partitioning between organic carbon and water, suggesting that an accurate description of this particular partitioning equilibrium is essential in order to obtain reliable predictions of environmental fate. The PP-LFER based modeling approach furthermore illustrates that the greatest mobility in aqueous phases may be experienced by pharmaceuticals that combines a small molecular size with strong H-acceptor properties.

Partitioning net ecosystem exchange of CO2 into gross primary production and ecosystem respiration in northern high-latitude ecosystems

NASA Astrophysics Data System (ADS)

Lund, M.; Zona, D.; Jackowicz-Korczynski, M.; Xu, X.

2017-12-01

The eddy covariance methodology is the primary tool for studying landscape-scale land-atmosphere exchange of greenhouse gases. Since the choice of instrumental setup and processing algorithms may influence the results, efforts within the international flux community have been made towards methodological harmonization and standardization. Performing eddy covariance measurements in high-latitude, Arctic tundra sites involves several challenges, related not only to remoteness and harsh climate conditions but also to the choice of processing algorithms. Partitioning of net ecosystem exchange (NEE) of CO2 into gross primary production (GPP) and ecosystem respiration (Reco) in the FLUXNET2015 dataset is made using either Nighttime or Daytime methods. These variables, GPP and Reco, are essential for calibration and validation of Earth system models. North of the Arctic Circle, sun remains visible at local midnight for a period of time, the number of days per year with midnight sun being dependent on latitude. The absence of nighttime conditions during Arctic summers renders the Nighttime method uncertain, however, no extensive assessment on the implications for flux partitioning has yet been made. In this study, we will assess the performance and validity of both partitioning methods along a latitudinal transect of northern sites included in the FLUXNET2015 dataset. We will evaluate the partitioned flux components against model simulations using the Community Land Model (CLM). Our results will be valuable for users interested in simulating Arctic and global carbon cycling.

Mixed-phase cloud physics and Southern Ocean cloud feedback in climate models

DOE PAGES

McCoy, Daniel T.; Hartmann, Dennis L.; Zelinka, Mark D.; ...

2015-08-21

Increasing optical depth poleward of 45° is a robust response to warming in global climate models. Much of this cloud optical depth increase has been hypothesized to be due to transitions from ice-dominated to liquid-dominated mixed-phase cloud. In this study, the importance of liquid-ice partitioning for the optical depth feedback is quantified for 19 Coupled Model Intercomparison Project Phase 5 models. All models show a monotonic partitioning of ice and liquid as a function of temperature, but the temperature at which ice and liquid are equally mixed (the glaciation temperature) varies by as much as 40 K across models. Modelsmore » that have a higher glaciation temperature are found to have a smaller climatological liquid water path (LWP) and condensed water path and experience a larger increase in LWP as the climate warms. The ice-liquid partitioning curve of each model may be used to calculate the response of LWP to warming. It is found that the repartitioning between ice and liquid in a warming climate contributes at least 20% to 80% of the increase in LWP as the climate warms, depending on model. Intermodel differences in the climatological partitioning between ice and liquid are estimated to contribute at least 20% to the intermodel spread in the high-latitude LWP response in the mixed-phase region poleward of 45°S. As a result, it is hypothesized that a more thorough evaluation and constraint of global climate model mixed-phase cloud parameterizations and validation of the total condensate and ice-liquid apportionment against observations will yield a substantial reduction in model uncertainty in the high-latitude cloud response to warming.« less

A computing method for spatial accessibility based on grid partition

NASA Astrophysics Data System (ADS)

Ma, Linbing; Zhang, Xinchang

2007-06-01

An accessibility computing method and process based on grid partition was put forward in the paper. As two important factors impacting on traffic, density of road network and relative spatial resistance for difference land use was integrated into computing traffic cost in each grid. A* algorithms was inducted to searching optimum traffic cost of grids path, a detailed searching process and definition of heuristic evaluation function was described in the paper. Therefore, the method can be implemented more simply and its data source is obtained more easily. Moreover, by changing heuristic searching information, more reasonable computing result can be obtained. For confirming our research, a software package was developed with C# language under ArcEngine9 environment. Applying the computing method, a case study on accessibility of business districts in Guangzhou city was carried out.

Prediction of gas/particle partitioning of polybrominated diphenyl ethers (PBDEs) in global air: A theoretical study

NASA Astrophysics Data System (ADS)

Li, Y.-F.; Ma, W.-L.; Yang, M.

2015-02-01

Gas/particle (G/P) partitioning of semi-volatile organic compounds (SVOCs) is an important process that primarily governs their atmospheric fate, long-range atmospheric transport, and their routes of entering the human body. All previous studies on this issue are hypothetically based on equilibrium conditions, the results of which do not predict results from monitoring studies well in most cases. In this study, a steady-state model instead of an equilibrium-state model for the investigation of the G/P partitioning behavior of polybrominated diphenyl ethers (PBDEs) was established, and an equation for calculating the partition coefficients under steady state (KPS) of PBDEs (log KPS = log KPE + logα) was developed in which an equilibrium term (log KPE = log KOA + logfOM -11.91 where fOM is organic matter content of the particles) and a non-equilibrium term (log α, caused by dry and wet depositions of particles), both being functions of log KOA (octanol-air partition coefficient), are included. It was found that the equilibrium is a special case of steady state when the non-equilibrium term equals zero. A criterion to classify the equilibrium and non-equilibrium status of PBDEs was also established using two threshold values of log KOA, log KOA1, and log KOA2, which divide the range of log KOA into three domains: equilibrium, non-equilibrium, and maximum partition domain. Accordingly, two threshold values of temperature t, tTH1 when log KOA = log KOA1 and tTH2 when log KOA = log KOA2, were identified, which divide the range of temperature also into the same three domains for each PBDE congener. We predicted the existence of the maximum partition domain (the values of log KPS reach a maximum constant of -1.53) that every PBDE congener can reach when log KOA ≥ log KOA2, or t ≤ tTH2. The novel equation developed in this study was applied to predict the G/P partition coefficients of PBDEs for our Chinese persistent organic pollutants (POPs) Soil and Air Monitoring Program, Phase 2 (China-SAMP-II) program and other monitoring programs worldwide, including in Asia, Europe, North America, and the Arctic, and the results matched well with all the monitoring data, except those obtained at e-waste sites due to the unpredictable PBDE emissions at these sites. This study provided evidence that the newly developed steady-state-based equation is superior to the equilibrium-state-based equation that has been used in describing the G/P partitioning behavior over decades. We suggest that the investigation on G/P partitioning behavior for PBDEs should be based onsteady-state, not equilibrium state, and equilibrium is just a special case of steady-state when non-equilibrium factors can be ignored. We also believe that our new equation provides a useful tool for environmental scientists in both monitoring and modeling research on G/P partitioning of PBDEs and can be extended to predict G/P partitioning behavior for other SVOCs as well.

Critical Evaluation of Prediction Models for Phosphorus Partition between CaO-based Slags and Iron-based Melts during Dephosphorization Processes

NASA Astrophysics Data System (ADS)

Yang, Xue-Min; Li, Jin-Yan; Chai, Guo-Ming; Duan, Dong-Ping; Zhang, Jian

2016-08-01

According to the experimental results of hot metal dephosphorization by CaO-based slags at a commercial-scale hot metal pretreatment station, the collected 16 models of equilibrium quotient k_{{P}} or phosphorus partition L_{{P}} between CaO-based slags and iron-based melts from the literature have been evaluated. The collected 16 models for predicting equilibrium quotient k_{{P}} can be transferred to predict phosphorus partition L_{{P}} . The predicted results by the collected 16 models cannot be applied to be criteria for evaluating k_{{P}} or L_{{P}} due to various forms or definitions of k_{{P}} or L_{{P}} . Thus, the measured phosphorus content [pct P] in a hot metal bath at the end point of the dephosphorization pretreatment process is applied to be the fixed criteria for evaluating the collected 16 models. The collected 16 models can be described in the form of linear functions as y = c0 + c1 x , in which independent variable x represents the chemical composition of slags, intercept c0 including the constant term depicts the temperature effect and other unmentioned or acquiescent thermodynamic factors, and slope c1 is regressed by the experimental results of k_{{P}} or L_{{P}} . Thus, a general approach to developing the thermodynamic model for predicting equilibrium quotient k_{{P}} or phosphorus partition L P or [pct P] in iron-based melts during the dephosphorization process is proposed by revising the constant term in intercept c0 for the summarized 15 models except for Suito's model (M3). The better models with an ideal revising possibility or flexibility among the collected 16 models have been selected and recommended. Compared with the predicted result by the revised 15 models and Suito's model (M3), the developed IMCT- L_{{P}} model coupled with the proposed dephosphorization mechanism by the present authors can be applied to accurately predict phosphorus partition L_{{P}} with the lowest mean deviation δ_{{L_{{P}} }} of log L_{{P}} as 2.33, as well as to predict [pct P] in a hot metal bath with the smallest mean deviation δ_{{[% {{ P}}]}} of [pct P] as 12.31.

A Group Theoretic Approach to Metaheuristic Local Search for Partitioning Problems

DTIC Science & Technology

2005-05-01

Tabu Search. Mathematical and Computer Modeling 39: 599-616. 107 Daskin , M.S., E. Stern. 1981. A Hierarchical Objective Set Covering Model for EMS... A Group Theoretic Approach to Metaheuristic Local Search for Partitioning Problems by Gary W. Kinney Jr., B.G.S., M.S. Dissertation Presented to the...DISTRIBUTION STATEMENT A Approved for Public Release Distribution Unlimited The University of Texas at Austin May, 2005 20050504 002 REPORT

Unsupervised Spatial, Temporal and Relational Models for Social Processes

DTIC Science & Technology

2012-02-01

Andrej Mrvar . A partitioning approach to structural balance. Social Networks, 18(2):149 – 168, 1996 . [37] Thi V. Duong, Hung H. Bui, Dinh Q. Phung, and...partitioning provided by Doreian and Mrvar [36], who demonstrate that there was increasing evidence over time that 62 CHAPTER 4. COMMUNITY DETECTION this...foursome was a genuine group. Doreian and Mrvar used a block modeling approach optimiz- ing structural balance, a measure of cohesion incorporating

ICER-3D Hyperspectral Image Compression Software

NASA Technical Reports Server (NTRS)

Xie, Hua; Kiely, Aaron; Klimesh, matthew; Aranki, Nazeeh

2010-01-01

Software has been developed to implement the ICER-3D algorithm. ICER-3D effects progressive, three-dimensional (3D), wavelet-based compression of hyperspectral images. If a compressed data stream is truncated, the progressive nature of the algorithm enables reconstruction of hyperspectral data at fidelity commensurate with the given data volume. The ICER-3D software is capable of providing either lossless or lossy compression, and incorporates an error-containment scheme to limit the effects of data loss during transmission. The compression algorithm, which was derived from the ICER image compression algorithm, includes wavelet-transform, context-modeling, and entropy coding subalgorithms. The 3D wavelet decomposition structure used by ICER-3D exploits correlations in all three dimensions of sets of hyperspectral image data, while facilitating elimination of spectral ringing artifacts, using a technique summarized in "Improving 3D Wavelet-Based Compression of Spectral Images" (NPO-41381), NASA Tech Briefs, Vol. 33, No. 3 (March 2009), page 7a. Correlation is further exploited by a context-modeling subalgorithm, which exploits spectral dependencies in the wavelet-transformed hyperspectral data, using an algorithm that is summarized in "Context Modeler for Wavelet Compression of Hyperspectral Images" (NPO-43239), which follows this article. An important feature of ICER-3D is a scheme for limiting the adverse effects of loss of data during transmission. In this scheme, as in the similar scheme used by ICER, the spatial-frequency domain is partitioned into rectangular error-containment regions. In ICER-3D, the partitions extend through all the wavelength bands. The data in each partition are compressed independently of those in the other partitions, so that loss or corruption of data from any partition does not affect the other partitions. Furthermore, because compression is progressive within each partition, when data are lost, any data from that partition received prior to the loss can be used to reconstruct that partition at lower fidelity. By virtue of the compression improvement it achieves relative to previous means of onboard data compression, this software enables (1) increased return of hyperspectral scientific data in the presence of limits on the rates of transmission of data from spacecraft to Earth via radio communication links and/or (2) reduction in spacecraft radio-communication power and/or cost through reduction in the amounts of data required to be downlinked and stored onboard prior to downlink. The software is also suitable for compressing hyperspectral images for ground storage or archival purposes.

Integrated Payload Data Handling Systems Using Software Partitioning

NASA Astrophysics Data System (ADS)

Taylor, Alun; Hann, Mark; Wishart, Alex

2015-09-01

An integrated Payload Data Handling System (I-PDHS) is one in which multiple instruments share a central payload processor for their on-board data processing tasks. This offers a number of advantages over the conventional decentralised architecture. Savings in payload mass and power can be realised because the total processing resource is matched to the requirements, as opposed to the decentralised architecture here the processing resource is in effect the sum of all the applications. Overall development cost can be reduced using a common processor. At individual instrument level the potential benefits include a standardised application development environment, and the opportunity to run the instrument data handling application on a fully redundant and more powerful processing platform [1]. This paper describes a joint program by SCISYS UK Limited, Airbus Defence and Space, Imperial College London and RAL Space to implement a realistic demonstration of an I-PDHS using engineering models of flight instruments (a magnetometer and camera) and a laboratory demonstrator of a central payload processor which is functionally representative of a flight design. The objective is to raise the Technology Readiness Level of the centralised data processing technique by address the key areas of task partitioning to prevent fault propagation and the use of a common development process for the instrument applications. The project is supported by a UK Space Agency grant awarded under the National Space Technology Program SpaceCITI scheme. [1].

Determination of key diffusion and partition parameters and their use in migration modelling of benzophenone from low-density polyethylene (LDPE) into different foodstuffs.

PubMed

Maia, Joaquim; Rodríguez-Bernaldo de Quirós, Ana; Sendón, Raquel; Cruz, José Manuel; Seiler, Annika; Franz, Roland; Simoneau, Catherine; Castle, Laurence; Driffield, Malcolm; Mercea, Peter; Oldring, Peter; Tosa, Valer; Paseiro, Perfecto

2016-01-01

The mass transport process (migration) of a model substance, benzophenone (BZP), from LDPE into selected foodstuffs at three temperatures was studied. A mathematical model based on Fick's Second Law of Diffusion was used to simulate the migration process and a good correlation between experimental and predicted values was found. The acquired results contribute to a better understanding of this phenomenon and the parameters so-derived were incorporated into the migration module of the recently launched FACET tool (Flavourings, Additives and Food Contact Materials Exposure Tool). The migration tests were carried out at different time-temperature conditions, and BZP was extracted from LDPE and analysed by HPLC-DAD. With all data, the parameters for migration modelling (diffusion and partition coefficients) were calculated. Results showed that the diffusion coefficients (within both the polymer and the foodstuff) are greatly affected by the temperature and food's physical state, whereas the partition coefficient was affected significantly only by food characteristics, particularly fat content.

A Very Large Area Network (VLAN) knowledge-base applied to space communication problems

NASA Technical Reports Server (NTRS)

Zander, Carol S.

1988-01-01

This paper first describes a hierarchical model for very large area networks (VLAN). Space communication problems whose solution could profit by the model are discussed and then an enhanced version of this model incorporating the knowledge needed for the missile detection-destruction problem is presented. A satellite network or VLAN is a network which includes at least one satellite. Due to the complexity, a compromise between fully centralized and fully distributed network management has been adopted. Network nodes are assigned to a physically localized group, called a partition. Partitions consist of groups of cell nodes with one cell node acting as the organizer or master, called the Group Master (GM). Coordinating the group masters is a Partition Master (PM). Knowledge is also distributed hierarchically existing in at least two nodes. Each satellite node has a back-up earth node. Knowledge must be distributed in such a way so as to minimize information loss when a node fails. Thus the model is hierarchical both physically and informationally.

Assessment of atmospheric distribution of polycyclic aromatic hydrocarbons using a molecular structure model

NASA Astrophysics Data System (ADS)

Turk Sekulić, Maja; Okuka, Marija; Šenk, Nevena; Radonić, Jelena; Vojinović Miloradov, Mirjana; Vidicki, Branko

2013-07-01

In this paper, a comparison of experimentally obtained and SPARC software v4.6 modelled values of gas/particle partitioning coefficients was conducted to determine whether the evaluation of atmospheric distribution of PAH molecules can be performed using a molecular structure model. Partitioning coefficients were calculated for sixteen EPA PAHs, in thirty-nine samples of ambient air collected at nineteen urban, industrial, highly contaminated and background sites in the Republic of Serbia and Bosnia and Herzegovina. For obtaining samples of ambient air, the conventional high volume (Hi-Vol) methodology was applied, whereby gaseous and particulate phase data collection was conducted simultaneously by glass fibre filters (GFFs) and polyurethane foam filters (PUFs). The best prediction was for PAHs with 5 or more rings (benzo(b)fluoranthene, benzo(k)fluoranthene, benzo(a)pyrene, indeno(1,2,3-cd)perylene and benzo(ghi)perylene). For evaluating the applicability of SPARC software predictions of gas/particle partitioning coefficients for the existing conditions, the results were compared with those obtained by applying other frequently used and highly ranked theoretical models of phase distributions, namely Junge-Pankow adsorption model, KOA absorption model, Dachs-Eisenreich dual model and PP-LFER model.

DEVELOPMENT AND APPLICATION OF EQUILIBRIUM PARTITIONING SEDIMENT GUIDELINES IN THE ASSESSMENT OF SEDIMENT PAH CONTAMINATION

EPA Science Inventory

The U.S. Environmental Protection Agency used insights and methods from its water quality criteria program to develop ESGs. The discovery that freely-dissolved contaminants were the toxic form led to equilibrium partitioning being chosen to model the distribution of contaminants...

EMPIRICAL MODELS OF PB AND CD PARTITIONING USING DATA FROM 13 SOILS, SEDIMENTS AND AQUIFER MATERIALS

EPA Science Inventory

Lead (Pb) and cadmium (Cd) are two of the most common toxicants found in contaminated environments. Because solubilization of these metallic elements from the solid phase can influence their fate, transport and bioavailability, the partitioning coefficient (Kd) for these metals ...

THE EFFECT OF METASTABLE EQUILIBRIUM STATES ON THE PARTITIONING OF NITRATE BETWEEN THE GAS AND AEROSOL PHASES. (R824793)

EPA Science Inventory

With the aid of three atmospheric aerosol equilibrium models, we quantify the effect of metastable equilibrium states (efflorescence branch) in comparison to stable (deliquescence branch) on the partitioning of total nitrate between the gas and aerosol phases. On average, efflore...

Impact of water use efficiency parameterization on partitioning evapotranspiration with the eddy covariance flux variance method

USDA-ARS?s Scientific Manuscript database

Partitioned observations of evapotranspiration (ET) into its constituent components of soil and canopy evaporation (E) and plant transpiration (T) are needed to validate many agricultural water use models. E and T observations are also useful for assessing management practices to reduce crop water ...

UNCERTAINTY IN SOURCE PARTITIONING USING STABLE ISOTOPES

EPA Science Inventory

Stable isotope analyses are often used to quantify the contribution of multiple sources to a mixture, such as proportions of food sources in an animal's diet, C3 vs. C4 plant inputs to soil organic carbon, etc. Linear mixing models can be used to partition two sources with a sin...

EVALUATING TOOLS AND MODELS USED FOR QUANTITATIVE EXTRAPOLATION OF IN VITRO TO IN VIVO DATA FOR NEUROTOXICANTS

EPA Science Inventory

Comparisons of high throughput screening data to human exposures assume that media concentrations are equivalent to steady-state blood concentrations. This assumes the partitioning of the chemical between media and cells is equivalent to the partitioning of the chemical between b...

Shift in Mass Transfer of Wastewater Contaminants from Microplastics in the Presence of Dissolved Substances.

PubMed

Seidensticker, Sven; Zarfl, Christiane; Cirpka, Olaf A; Fellenberg, Greta; Grathwohl, Peter

2017-11-07

In aqueous environments, hydrophobic organic contaminants are often associated with particles. Besides natural particles, microplastics have raised public concern. The release of pollutants from such particles depends on mass transfer, either in an aqueous boundary layer or by intraparticle diffusion. Which of these mechanisms controls the mass-transfer kinetics depends on partition coefficients, particle size, boundary conditions, and time. We have developed a semianalytical model accounting for both processes and performed batch experiments on the desorption kinetics of typical wastewater pollutants (phenanthrene, tonalide, and benzophenone) at different dissolved-organic-matter concentrations, which change the overall partitioning between microplastics and water. Initially, mass transfer is externally dominated, while finally, intraparticle diffusion controls release kinetics. Under boundary conditions typical for batch experiments (finite bath), desorption accelerates with increasing partition coefficients for intraparticle diffusion, while it becomes independent of partition coefficients if film diffusion prevails. On the contrary, under field conditions (infinite bath), the pollutant release controlled by intraparticle diffusion is not affected by partitioning of the compound while external mass transfer slows down with increasing sorption. Our results clearly demonstrate that sorption/desorption time scales observed in batch experiments may not be transferred to field conditions without an appropriate model accounting for both the mass-transfer mechanisms and the specific boundary conditions at hand.

Conjecture Regarding Posttranslational Modifications to the Arabidopsis Type I Proton-Pumping Pyrophosphatase (AVP1)

PubMed Central

Pizzio, Gaston A.; Hirschi, Kendal D.; Gaxiola, Roberto A.

2017-01-01

Agbiotechnology uses genetic engineering to improve the output and value of crops. Altering the expression of the plant Type I Proton-pumping Pyrophosphatase (H+-PPase) has already proven to be a useful tool to enhance crop productivity. Despite the effective use of this gene in translational research, information regarding the intracellular localization and functional plasticity of the pump remain largely enigmatic. Using computer modeling several putative phosphorylation, ubiquitination and sumoylation target sites were identified that may regulate Arabidopsis H+-PPase (AVP1- Arabidopsis Vacuolar Proton-pump 1) subcellular trafficking and activity. These putative regulatory sites will direct future research that specifically addresses the partitioning and transport characteristics of this pump. We posit that fine-tuning H+-PPases activity and cellular distribution will facilitate rationale strategies for further genetic improvements in crop productivity. PMID:28955362

Coupling LAMMPS with Lattice Boltzmann fluid solver: theory, implementation, and applications

NASA Astrophysics Data System (ADS)

Tan, Jifu; Sinno, Talid; Diamond, Scott

2016-11-01

Studying of fluid flow coupled with solid has many applications in biological and engineering problems, e.g., blood cell transport, particulate flow, drug delivery. We present a partitioned approach to solve the coupled Multiphysics problem. The fluid motion is solved by the Lattice Boltzmann method, while the solid displacement and deformation is simulated by Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS). The coupling is achieved through the immersed boundary method so that the expensive remeshing step is eliminated. The code can model both rigid and deformable solids. The code also shows very good scaling results. It was validated with classic problems such as migration of rigid particles, ellipsoid particle's orbit in shear flow. Examples of the applications in blood flow, drug delivery, platelet adhesion and rupture are also given in the paper. NIH.

Hepatoprotective action of various partitions of methanol extract of Bauhinia purpurea leaves against paracetamol-induced liver toxicity: involvement of the antioxidant mechanisms.

PubMed

Zakaria, Zainul Amiruddin; Yahya, Farhana; Mamat, Siti Syariah; Mahmood, Nur Diyana; Mohtarrudin, Nurhafizah; Taher, Muhammad; Hamid, Siti Selina Abdul; Teh, Lay Kek; Salleh, Mohd Zaki

2016-06-11

Methanol extract of Bauhinia purpurea L. (family Fabaceae) (MEBP) possesses high antioxidant and anti-inflammatory activities and recently reported to exert hepatoprotection against paracetamol (PCM)-induced liver injury in rats. In an attempt to identify the hepatoprotective bioactive compounds in MEBP, the extract was prepared in different partitions and subjected to the PCM-induced liver injury model in rats. Dried MEBP was partitioned successively to obtain petroleum ether (PEBP), ethylacetate (EABP) and aqueous (AQBP) partitions, respectively. All partitions were subjected to in vitro antioxidant (i.e. total phenolic content (TPC), 2,2-diphenyl-1-picrylhydrazyl (DPPH)- and superoxide-radicals scavenging assay, and oxygen radical absorbance capacity (ORAC) assay) and anti-inflammatory (i.e. lipooxygenase (LOX) and xanthine oxidase (XO) assay) analysis. The partitions, prepared in the dose range of 50, 250 and 500 mg/kg, together with a vehicle (10 % DMSO) and standard drug (200 mg/kg silymarin) were administered orally for 7 consecutive days prior to subjection to the 3 mg/kg PCM-induced liver injury model in rats. Following the hepatic injury induction, blood samples and liver were collected for the respective biochemical parameter and histopathological studies. Body weight changes and liver weight were also recorded. The partitions were also subjected to the phytochemical screening and HPLC analysis. Of all partitions, EABP possessed high TPC value and demonstrated remarkable antioxidant activity when assessed using the DPPH- and superoxide-radical scavenging assay, as well as ORAC assay, which was followed by AQBP and PEBP. All partitions also showed low anti-inflammatory activity via the LOX and XO pathways. In the hepatoprotective study, the effectiveness of the partitions is in the order of EABP>AQBP>PEBP, which is supported by the microscopic analysis and histopathological scoring. In the biochemical analysis, EABP also exerted the most effective effect by reducing the serum level of alanine transaminase (ALT) and aspartate transaminase (AST) at all doses tested in comparison to the other partitions. Phytochemical screening and HPLC analysis suggested the presence of: flavonoids, condensed tannins and triterpenes in EABP; flavonoids, condensed tannins and saponins in PEBP and; only saponins in AQBP. EABP demonstrates the most effective hepatoprotection against PCM-induced liver injury in rats. This observation could be attributed to its remarkable antioxidant activity and the presence of flavonoids that might probably act synergistically with other biocompounds to cause the hepatoprotection.

Handling of computational in vitro/in vivo correlation problems by Microsoft Excel: V. Predictive absorbability models.

PubMed

Langenbucher, Frieder

2007-08-01

This paper discusses Excel applications related to the prediction of drug absorbability from physicochemical constants. PHDISSOC provides a generalized model for pH profiles of electrolytic dissociation, water solubility, and partition coefficient. SKMODEL predicts drug absorbability, based on a log-log plot of water solubility and O/W partitioning; augmented by additional features such as electrolytic dissociation, melting point, and the dose administered. GIABS presents a mechanistic model of g.i. drug absorption. BIODATCO presents a database compiling relevant drug data to be used for quantitative predictions.

Quantitative reactive modeling and verification.

PubMed

Henzinger, Thomas A

Formal verification aims to improve the quality of software by detecting errors before they do harm. At the basis of formal verification is the logical notion of correctness , which purports to capture whether or not a program behaves as desired. We suggest that the boolean partition of software into correct and incorrect programs falls short of the practical need to assess the behavior of software in a more nuanced fashion against multiple criteria. We therefore propose to introduce quantitative fitness measures for programs, specifically for measuring the function, performance, and robustness of reactive programs such as concurrent processes. This article describes the goals of the ERC Advanced Investigator Project QUAREM. The project aims to build and evaluate a theory of quantitative fitness measures for reactive models. Such a theory must strive to obtain quantitative generalizations of the paradigms that have been success stories in qualitative reactive modeling, such as compositionality, property-preserving abstraction and abstraction refinement, model checking, and synthesis. The theory will be evaluated not only in the context of software and hardware engineering, but also in the context of systems biology. In particular, we will use the quantitative reactive models and fitness measures developed in this project for testing hypotheses about the mechanisms behind data from biological experiments.

Formal Verification of Safety Properties for Aerospace Systems Through Algorithms Based on Exhaustive State-Space Exploration

NASA Technical Reports Server (NTRS)

Ciardo, Gianfranco

2004-01-01

The Runway Safety Monitor (RSM) designed by Lockheed Martin is part of NASA's effort to reduce aviation accidents. We developed a Petri net model of the RSM protocol and used the model checking functions of our tool SMART to investigate a number of safety properties in RSM. To mitigate the impact of state-space explosion, we built a highly discretized model of the system, obtained by partitioning the monitored runway zone into a grid of smaller volumes and by considering scenarios involving only two aircraft. The model also assumes that there are no communication failures, such as bad input from radar or lack of incoming data, thus it relies on a consistent view of reality by all participants. In spite of these simplifications, we were able to expose potential problems in the RSM conceptual design. Our findings were forwarded to the design engineers, who undertook corrective action. Additionally, the results stress the efficiency attained by the new model checking algorithms implemented in SMART, and demonstrate their applicability to real-world systems. Attempts to verify RSM with NuSMV and SPIN have failed due to excessive memory consumption.

Partitioning behavior of aromatic components in jet fuel into diverse membrane-coated fibers.

PubMed

Baynes, Ronald E; Xia, Xin-Rui; Barlow, Beth M; Riviere, Jim E

2007-11-01

Jet fuel components are known to partition into skin and produce occupational irritant contact dermatitis (OICD) and potentially adverse systemic effects. The purpose of this study was to determine how jet fuel components partition (1) from solvent mixtures into diverse membrane-coated fibers (MCFs) and (2) from biological media into MCFs to predict tissue distribution. Three diverse MCFs, polydimethylsiloxane (PDMS, lipophilic), polyacrylate (PA, polarizable), and carbowax (CAR, polar), were selected to simulate the physicochemical properties of skin in vivo. Following an appropriate equilibrium time between the MCF and dosing solutions, the MCF was injected directly into a gas chromatograph/mass spectrometer (GC-MS) to quantify the amount that partitioned into the membrane. Three vehicles (water, 50% ethanol-water, and albumin-containing media solution) were studied for selected jet fuel components. The more hydrophobic the component, the greater was the partitioning into the membranes across all MCF types, especially from water. The presence of ethanol as a surrogate solvent resulted in significantly reduced partitioning into the MCFs with discernible differences across the three fibers based on their chemistries. The presence of a plasma substitute (media) also reduced partitioning into the MCF, with the CAR MCF system being better correlated to the predicted partitioning of aromatic components into skin. This study demonstrated that a single or multiple set of MCF fibers may be used as a surrogate for octanol/water systems and skin to assess partitioning behavior of nine aromatic components frequently formulated with jet fuels. These diverse inert fibers were able to assess solute partitioning from a blood substitute such as media into a membrane possessing physicochemical properties similar to human skin. This information may be incorporated into physiologically based pharmacokinetic (PBPK) models to provide a more accurate assessment of tissue dosimetry of related toxicants.

Developing a local least-squares support vector machines-based neuro-fuzzy model for nonlinear and chaotic time series prediction.

PubMed

Miranian, A; Abdollahzade, M

2013-02-01

Local modeling approaches, owing to their ability to model different operating regimes of nonlinear systems and processes by independent local models, seem appealing for modeling, identification, and prediction applications. In this paper, we propose a local neuro-fuzzy (LNF) approach based on the least-squares support vector machines (LSSVMs). The proposed LNF approach employs LSSVMs, which are powerful in modeling and predicting time series, as local models and uses hierarchical binary tree (HBT) learning algorithm for fast and efficient estimation of its parameters. The HBT algorithm heuristically partitions the input space into smaller subdomains by axis-orthogonal splits. In each partitioning, the validity functions automatically form a unity partition and therefore normalization side effects, e.g., reactivation, are prevented. Integration of LSSVMs into the LNF network as local models, along with the HBT learning algorithm, yield a high-performance approach for modeling and prediction of complex nonlinear time series. The proposed approach is applied to modeling and predictions of different nonlinear and chaotic real-world and hand-designed systems and time series. Analysis of the prediction results and comparisons with recent and old studies demonstrate the promising performance of the proposed LNF approach with the HBT learning algorithm for modeling and prediction of nonlinear and chaotic systems and time series.

Multi-allelic haplotype model based on genetic partition for genomic prediction and variance component estimation using SNP markers.

PubMed

Da, Yang

2015-12-18

The amount of functional genomic information has been growing rapidly but remains largely unused in genomic selection. Genomic prediction and estimation using haplotypes in genome regions with functional elements such as all genes of the genome can be an approach to integrate functional and structural genomic information for genomic selection. Towards this goal, this article develops a new haplotype approach for genomic prediction and estimation. A multi-allelic haplotype model treating each haplotype as an 'allele' was developed for genomic prediction and estimation based on the partition of a multi-allelic genotypic value into additive and dominance values. Each additive value is expressed as a function of h - 1 additive effects, where h = number of alleles or haplotypes, and each dominance value is expressed as a function of h(h - 1)/2 dominance effects. For a sample of q individuals, the limit number of effects is 2q - 1 for additive effects and is the number of heterozygous genotypes for dominance effects. Additive values are factorized as a product between the additive model matrix and the h - 1 additive effects, and dominance values are factorized as a product between the dominance model matrix and the h(h - 1)/2 dominance effects. Genomic additive relationship matrix is defined as a function of the haplotype model matrix for additive effects, and genomic dominance relationship matrix is defined as a function of the haplotype model matrix for dominance effects. Based on these results, a mixed model implementation for genomic prediction and variance component estimation that jointly use haplotypes and single markers is established, including two computing strategies for genomic prediction and variance component estimation with identical results. The multi-allelic genetic partition fills a theoretical gap in genetic partition by providing general formulations for partitioning multi-allelic genotypic values and provides a haplotype method based on the quantitative genetics model towards the utilization of functional and structural genomic information for genomic prediction and estimation.

Distributed Memory Parallel Computing with SEAWAT

NASA Astrophysics Data System (ADS)

Verkaik, J.; Huizer, S.; van Engelen, J.; Oude Essink, G.; Ram, R.; Vuik, K.

2017-12-01

Fresh groundwater reserves in coastal aquifers are threatened by sea-level rise, extreme weather conditions, increasing urbanization and associated groundwater extraction rates. To counteract these threats, accurate high-resolution numerical models are required to optimize the management of these precious reserves. The major model drawbacks are long run times and large memory requirements, limiting the predictive power of these models. Distributed memory parallel computing is an efficient technique for reducing run times and memory requirements, where the problem is divided over multiple processor cores. A new Parallel Krylov Solver (PKS) for SEAWAT is presented. PKS has recently been applied to MODFLOW and includes Conjugate Gradient (CG) and Biconjugate Gradient Stabilized (BiCGSTAB) linear accelerators. Both accelerators are preconditioned by an overlapping additive Schwarz preconditioner in a way that: a) subdomains are partitioned using Recursive Coordinate Bisection (RCB) load balancing, b) each subdomain uses local memory only and communicates with other subdomains by Message Passing Interface (MPI) within the linear accelerator, c) it is fully integrated in SEAWAT. Within SEAWAT, the PKS-CG solver replaces the Preconditioned Conjugate Gradient (PCG) solver for solving the variable-density groundwater flow equation and the PKS-BiCGSTAB solver replaces the Generalized Conjugate Gradient (GCG) solver for solving the advection-diffusion equation. PKS supports the third-order Total Variation Diminishing (TVD) scheme for computing advection. Benchmarks were performed on the Dutch national supercomputer (https://userinfo.surfsara.nl/systems/cartesius) using up to 128 cores, for a synthetic 3D Henry model (100 million cells) and the real-life Sand Engine model ( 10 million cells). The Sand Engine model was used to investigate the potential effect of the long-term morphological evolution of a large sand replenishment and climate change on fresh groundwater resources. Speed-ups up to 40 were obtained with the new PKS solver.

Controls on continental strain partitioning above an oblique subduction zone, Northern Andes

NASA Astrophysics Data System (ADS)

Schütt, Jorina M.; Whipp, David M., Jr.

2016-04-01

Strain partitioning is a common process at obliquely convergent plate margins dividing oblique convergence into margin-normal slip on the plate-bounding fault and horizontal shearing on a strike-slip system parallel to the subduction margin. In subduction zones, strain partitioning in the upper continental plate is mainly controlled by the shear forces acting on the plate interface and the strength of the continental crust. The plate interface forces are influenced by the subducting plate dip angle and the obliquity angle between the normal to the plate margin and the convergence velocity vector, and the crustal strength of the continent is strongly affected by the presence or absence of a volcanic arc, with the presence of the volcanic arcs being common at steep subduction zones. Along the ˜7000 km western margin of South America the convergence obliquity, subduction dip angles and presence of a volcanic arc all vary, but strain partitioning is only observed along parts of it. This raises the questions, to what extent do subduction zone characteristics control strain partitioning in the overriding continental plate, and which factors have the largest influence? We address these questions using lithospheric-scale 3D numerical geodynamic experiments to investigate the influence of subduction dip angle, convergence obliquity, and weaknesses in the crust owing to the volcanic arc on strain partitioning behavior. We base the model design on the Northern Volcanic Zone of the Andes (5° N - 2° S), characterized by steep subduction (˜ 35°), a convergence obliquity between 31° -45° and extensive arc volcanism, and where strain partitioning is observed. The numerical modelling software (DOUAR) solves the Stokes flow and heat transfer equations for a viscous-plastic creeping flow to calculate velocity fields, thermal evolution, rock uplift and strain rates in a 1600 km x 1600 km box with depth 160 km. Subduction geometry and material properties are based on a simplified, generic subduction zone similar to the northern Andes. The upper surface is initially defined to resemble the Andes, but is free to deform during the experiments. We consider two main model designs, one with and one without a volcanic arc (weak continental zone). A relatively high angle of convergence obliquity is predicted to favor strain partitioning, but preliminary model results show no strain partitioning for a uniform continental crustal strength with a friction angle of Φ = 15° . However, strain partitioning does occur when including a weak zone in the continental crust resulting from arc volcanic activity with Φ = 5° . This results in margin-parallel northeastward translation of a continental sliver at 3.2 cm/year. The presence of the sliver agrees well with observations of a continental sliver identified by GPS measurements in the Northern Volcanic Zone with a translation velocity of about 1 cm/year, though the GPS-derived velocity may not be representative of the long-term rate of translation depending on whether the observation period includes one or more seismic cycles. Regardless, the observed behavior is consistent with the observed earthquake focal mechanisms and GPS measurements, suggesting significant northeastward transport of Andean crust along the margin of the northern Andes.

PAH concentrations simulated with the AURAMS-PAH chemical transport model over Canada and the USA

NASA Astrophysics Data System (ADS)

Galarneau, E.; Makar, P. A.; Zheng, Q.; Narayan, J.; Zhang, J.; Moran, M. D.; Bari, M. A.; Pathela, S.; Chen, A.; Chlumsky, R.

2014-04-01

The offline Eulerian AURAMS (A Unified Regional Air quality Modelling System) chemical transport model was adapted to simulate airborne concentrations of seven PAHs (polycyclic aromatic hydrocarbons): phenanthrene, anthracene, fluoranthene, pyrene, benz[a]anthracene, chrysene + triphenylene, and benzo[a]pyrene. The model was then run for the year 2002 with hourly output on a grid covering southern Canada and the continental USA with 42 km horizontal grid spacing. Model predictions were compared to ~5000 24 h-average PAH measurements from 45 sites, most of which were located in urban or industrial areas. Eight of the measurement sites also provided data on particle/gas partitioning which had been modelled using two alternative schemes. This is the first known regional modelling study for PAHs over a North American domain and the first modelling study at any scale to compare alternative particle/gas partitioning schemes against paired field measurements. The goal of the study was to provide output concentration maps of use to assessing human inhalation exposure to PAHs in ambient air. Annual average modelled total (gas + particle) concentrations were statistically indistinguishable from measured values for fluoranthene, pyrene and benz[a]anthracene whereas the model underestimated concentrations of phenanthrene, anthracene and chrysene + triphenylene. Significance for benzo[a]pyrene performance was close to the statistical threshold and depended on the particle/gas partitioning scheme employed. On a day-to-day basis, the model simulated total PAH concentrations to the correct order of magnitude the majority of the time. The model showed seasonal differences in prediction quality for volatile species which suggests that a missing emission source such as air-surface exchange should be included in future versions. Model performance differed substantially between measurement locations and the limited available evidence suggests that the model's spatial resolution was too coarse to capture the distribution of concentrations in densely populated areas. A more detailed analysis of the factors influencing modelled particle/gas partitioning is warranted based on the findings in this study.

Investigation of the Factors Influencing Volatile Chemical Fate During Steady-state Accretion on Wet-growing Hail

NASA Astrophysics Data System (ADS)

Michael, R. A.; Stuart, A. L.

2007-12-01

Phase partitioning during freezing affects the transport and distribution of volatile chemical species in convective clouds. This consequently can have impacts on tropospheric chemistry, air quality, pollutant deposition, and climate change. Here, we discuss the development, evaluation, and application of a mechanistic model for the study and prediction of volatile chemical partitioning during steady-state hailstone growth. The model estimates the fraction of a chemical species retained in a two-phase freezing hailstone. It is based upon mass rate balances over water and solute for accretion under wet-growth conditions. Expressions for the calculation of model components, including the rates of super-cooled drop collection, shedding, evaporation, and hail growth were developed and implemented based on available cloud microphysics literature. Solute fate calculations assume equilibrium partitioning at air-liquid and liquid-ice interfaces. Currently, we are testing the model by performing mass balance calculations, sensitivity analyses, and comparison to available experimental data. Application of the model will improve understanding of the effects of cloud conditions and chemical properties on the fate of dissolved chemical species during hail growth.

A Bibliography of Software Engineering Terms.

DTIC Science & Technology

1979-10-01

WHAT HAPPENS TO DATA, HOW DATA IS TRANSFORMED, AND HOW ONE CAN PARTITION THE PROCESS INTO SUBPROCESSES WITH A MINIMAL NEED OF DATA TRANSFERS. (DAN 323...ANSI-X3HI) 75 p 1 PARANORMAL TERMINATION UNSTRUCTURED ESCAPES (IN CONTROL) FROM A MODULE IN RESPONSE TO NORMAL EVENTS OR CONDITIONS. MODULES HAVING... PARANORMAL TERMINATIONS MAY YET EXHIBIT A FORM OF STRUCTURED CONTROL FLOW, IF PROPERLY CONFIGURED INTO " PARANORMAL EXTENSIONS" OF STRUCTURED PROGRAMMING

Coupling of Peridynamics and Finite Element Formulation for Multiscale Simulations

DTIC Science & Technology

2012-10-16

unidirectional fiber - reinforced composites, Computer Methods in Applied Mechanics and Engineering 217 (2012) 247-261. [44] S. A. Silling, M. Epton...numerical testing for different grid widths to horizon ratios , (4) development of an approach to add another material variable in the given approach...partition of unity principle, (3) numerical testing for different grid widths to horizon ratios , (4) development of an approach to add another

Modeling the sound transmission between rooms coupled through partition walls by using a diffusion model.

PubMed

Billon, Alexis; Foy, Cédric; Picaut, Judicaël; Valeau, Vincent; Sakout, Anas

2008-06-01

In this paper, a modification of the diffusion model for room acoustics is proposed to account for sound transmission between two rooms, a source room and an adjacent room, which are coupled through a partition wall. A system of two diffusion equations, one for each room, together with a set of two boundary conditions, one for the partition wall and one for the other walls of a room, is obtained and numerically solved. The modified diffusion model is validated by numerical comparisons with the statistical theory for several coupled-room configurations by varying the coupling area surface, the absorption coefficient of each room, and the volume of the adjacent room. An experimental comparison is also carried out for two coupled classrooms. The modified diffusion model results agree very well with both the statistical theory and the experimental data. The diffusion model can then be used as an alternative to the statistical theory, especially when the statistical theory is not applicable, that is, when the reverberant sound field is not diffuse. Moreover, the diffusion model allows the prediction of the spatial distribution of sound energy within each coupled room, while the statistical theory gives only one sound level for each room.

Dynamic partitioning for hybrid simulation of the bistable HIV-1 transactivation network.

PubMed

Griffith, Mark; Courtney, Tod; Peccoud, Jean; Sanders, William H

2006-11-15

The stochastic kinetics of a well-mixed chemical system, governed by the chemical Master equation, can be simulated using the exact methods of Gillespie. However, these methods do not scale well as systems become more complex and larger models are built to include reactions with widely varying rates, since the computational burden of simulation increases with the number of reaction events. Continuous models may provide an approximate solution and are computationally less costly, but they fail to capture the stochastic behavior of small populations of macromolecules. In this article we present a hybrid simulation algorithm that dynamically partitions the system into subsets of continuous and discrete reactions, approximates the continuous reactions deterministically as a system of ordinary differential equations (ODE) and uses a Monte Carlo method for generating discrete reaction events according to a time-dependent propensity. Our approach to partitioning is improved such that we dynamically partition the system of reactions, based on a threshold relative to the distribution of propensities in the discrete subset. We have implemented the hybrid algorithm in an extensible framework, utilizing two rigorous ODE solvers to approximate the continuous reactions, and use an example model to illustrate the accuracy and potential speedup of the algorithm when compared with exact stochastic simulation. Software and benchmark models used for this publication can be made available upon request from the authors.

REE Partition Coefficients from Synthetic Diogenite-Like Enstatite and the Implications of Petrogenetic Modeling

NASA Technical Reports Server (NTRS)

Schwandt, C. S.; McKay, G. A.

1996-01-01

Determining the petrogenesis of eucrites (basaltic achondrites) and diogenites (orthopyroxenites) and the possible links between the meteorite types was initiated 30 years ago by Mason. Since then, most investigators have worked on this question. A few contrasting theories have emerged, with the important distinction being whether or not there is a direct genetic link between eucrites and diogenites. One theory suggests that diogenites are cumulates resulting from the fractional crystallization of a parent magma with the eucrites crystallizing, from the residual magma after separation from the diogenite cumulates. Another model proposes that diogenites are cumulates formed from partial melts derived from a source region depleted by the prior generation of eucrite melts. It has also been proposed that the diogenites may not be directly linked to the eucrites and that they are cumulates derived from melts that are more orthopyroxene normative than the eucrites. This last theory has recently received more analytical and experimental support. One of the difficulties with petrogenetic modeling is that it requires appropriate partition coefficients for modeling because they are dependent on temperature, pressure, and composition. For this reason, we set out to determine minor- and trace-element partition coefficients for diogenite-like orthopyroxene. We have accomplished this task and now have enstatite/melt partition coefficients for Al, Cr, Ti, La, Ce, Nd, Sm, Eu, Dy, Er, Yb, and La.

Three-dimensional representation of the human cochlea using micro-computed tomography data: presenting an anatomical model for further numerical calculations.

PubMed

Braun, Katharina; Böhnke, Frank; Stark, Thomas

2012-06-01

We present a complete geometric model of the human cochlea, including the segmentation and reconstruction of the fluid-filled chambers scala tympani and scala vestibuli, the lamina spiralis ossea and the vibrating structure (cochlear partition). Future fluid-structure coupled simulations require a reliable geometric model of the cochlea. The aim of this study was to present an anatomical model of the human cochlea, which can be used for further numerical calculations. Using high resolution micro-computed tomography (µCT), we obtained images of a cut human temporal bone with a spatial resolution of 5.9 µm. Images were manually segmented to obtain the three-dimensional reconstruction of the cochlea. Due to the high resolution of the µCT data, a detailed examination of the geometry of the twisted cochlear partition near the oval and the round window as well as the precise illustration of the helicotrema was possible. After reconstruction of the lamina spiralis ossea, the cochlear partition and the curved geometry of the scala vestibuli and the scala tympani were presented. The obtained data sets were exported as standard lithography (stl) files. These files represented a complete framework for future numerical simulations of mechanical (acoustic) wave propagation on the cochlear partition in the form of mathematical mechanical cochlea models. Additional quantitative information concerning heights, lengths and volumes of the scalae was found and compared with previous results.

Crystal-chemistry and partitioning of REE in whitlockite

NASA Technical Reports Server (NTRS)

Colson, R. O.; Jolliff, B. L.

1993-01-01

Partitioning of Rare Earth Elements (REE) in whitlockite is complicated by the fact that two or more charge-balancing substitutions are involved and by the fact that concentrations of REE in natural whitlockites are sufficiently high such that simple partition coefficients are not expected to be constant even if mixing in the system is completely ideal. The present study combines preexisting REE partitioning data in whitlockites with new experiments in the same compositional system and at the same temperature (approximately 1030 C) to place additional constraints on the complex variations of REE partition coefficients and to test theoretical models for how REE partitioning should vary with REE concentration and other compositional variables. With this data set, and by combining crystallographic and thermochemical constraints with a SAS simultaneous-equation best-fitting routine, it is possible to infer answers to the following questions: what is the speciation on the individual sites Ca(B), Mg, and Ca(IIA) (where the ideal structural formula is Ca(B)18 Mg2Ca(IIA)2P14O56); how are REE's charge-balanced in the crystal; and is mixing of REE in whitlockite ideal or non-ideal. This understanding is necessary in order to extrapolate derived partition coefficients to other compositional systems and provides a broadened understanding of the crystal chemistry of whitlockite.

Prediction of mutagenic toxicity by combination of Recursive Partitioning and Support Vector Machines.

PubMed

Liao, Quan; Yao, Jianhua; Yuan, Shengang

2007-05-01

The study of prediction of toxicity is very important and necessary because measurement of toxicity is typically time-consuming and expensive. In this paper, Recursive Partitioning (RP) method was used to select descriptors. RP and Support Vector Machines (SVM) were used to construct structure-toxicity relationship models, RP model and SVM model, respectively. The performances of the two models are different. The prediction accuracies of the RP model are 80.2% for mutagenic compounds in MDL's toxicity database, 83.4% for compounds in CMC and 84.9% for agrochemicals in in-house database respectively. Those of SVM model are 81.4%, 87.0% and 87.3% respectively.

Statistical mechanics of self-driven Carnot cycles.

PubMed

Smith, E

1999-10-01

The spontaneous generation and finite-amplitude saturation of sound, in a traveling-wave thermoacoustic engine, are derived as properties of a second-order phase transition. It has previously been argued that this dynamical phase transition, called "onset," has an equivalent equilibrium representation, but the saturation mechanism and scaling were not computed. In this work, the sound modes implementing the engine cycle are coarse-grained and statistically averaged, in a partition function derived from microscopic dynamics on criteria of scale invariance. Self-amplification performed by the engine cycle is introduced through higher-order modal interactions. Stationary points and fluctuations of the resulting phenomenological Lagrangian are analyzed and related to background dynamical currents. The scaling of the stable sound amplitude near the critical point is derived and shown to arise universally from the interaction of finite-temperature disorder, with the order induced by self-amplification.

Influence of Soil Heterogeneity on Mesoscale Land Surface Fluxes During Washita '92

NASA Technical Reports Server (NTRS)

Jasinski, Michael F.; Jin, Hao

1998-01-01

The influence of soil heterogeneity on the partitioning of mesoscale land surface energy fluxes at diurnal time scales is investigated over a 10(exp 6) sq km domain centered on the Little Washita Basin, Oklahoma, for the period June 10 - 18, 1992. The sensitivity study is carried out using MM5/PLACE, the Penn State/NCAR MM5 model enhanced with the Parameterization for Land-Atmosphere-Cloud Exchange or PLACE. PLACE is a one-dimensional land surface model possessing detailed plant and soil water physics algorithms, multiple soil layers, and the capacity to model subgrid heterogeneity. A series of 12-hour simulations were conducted with identical atmospheric initialization and land surface characterization but with different initial soil moisture and texture. A comparison then was made of the simulated land surface energy flux fields, the partitioning of net radiation into latent and sensible heat, and the soil moisture fields. Results indicate that heterogeneity in both soil moisture and texture affects the spatial distribution and partitioning of mesoscale energy balance. Spatial averaging results in an overprediction of latent heat flux, and an underestimation of sensible heat flux. In addition to the primary focus on the partitioning of the land surface energy, the modeling effort provided an opportunity to examine the issue of initializing the soil moisture fields for coupled three-dimensional models. For the present case, the initial soil moisture and temperature were determined from off-line modeling using PLACE at each grid box, driven with a combination of observed and assimilated data fields.

Total strain version of strainrange partitioning for thermomechanical fatigue at low strains

NASA Technical Reports Server (NTRS)

Halford, G. R.; Saltsman, J. F.

1987-01-01

A new method is proposed for characterizing and predicting the thermal fatigue behavior of materials. The method is based on three innovations in characterizing high temperature material behavior: (1) the bithermal concept of fatigue testing; (2) advanced, nonlinear, cyclic constitutive models; and (3) the total strain version of traditional strainrange partitioning.

THE EFFECT OF METASTABLE EQUILIBRIUM STATES ON THE PARTITIONING OF NITRATE BETWEEN THE GAS AND AEROSOL PHASES. (R826371C005)

EPA Science Inventory

With the aid of three atmospheric aerosol equilibrium models, we quantify the effect of metastable equilibrium states (efflorescence branch) in comparison to stable (deliquescence branch) on the partitioning of total nitrate between the gas and aerosol phases. On average, effl...

Evolution of a mini-scale biphasic dissolution model: Impact of model parameters on partitioning of dissolved API and modelling of in vivo-relevant kinetics.

PubMed

Locher, Kathrin; Borghardt, Jens M; Frank, Kerstin J; Kloft, Charlotte; Wagner, Karl G

2016-08-01

Biphasic dissolution models are proposed to have good predictive power for the in vivo absorption. The aim of this study was to improve our previously introduced mini-scale dissolution model to mimic in vivo situations more realistically and to increase the robustness of the experimental model. Six dissolved APIs (BCS II) were tested applying the improved mini-scale biphasic dissolution model (miBIdi-pH-II). The influence of experimental model parameters including various excipients, API concentrations, dual paddle and its rotation speed was investigated. The kinetics in the biphasic model was described applying a one- and four-compartment pharmacokinetic (PK) model. The improved biphasic dissolution model was robust related to differing APIs and excipient concentrations. The dual paddle guaranteed homogenous mixing in both phases; the optimal rotation speed was 25 and 75rpm for the aqueous and the octanol phase, respectively. A one-compartment PK model adequately characterised the data of fully dissolved APIs. A four-compartment PK model best quantified dissolution, precipitation, and partitioning also of undissolved amounts due to realistic pH profiles. The improved dissolution model is a powerful tool for investigating the interplay between dissolution, precipitation and partitioning of various poorly soluble APIs (BCS II). In vivo-relevant PK parameters could be estimated applying respective PK models. Copyright © 2016 Elsevier B.V. All rights reserved.

The role of leaf height in plant competition for sunlight: analysis of a canopy partitioning model.

PubMed

Nevai, Andrew L; Vance, Richard R

2008-01-01

A global method of nullcline endpoint analysis is employed to determine the outcome of competition for sunlight between two hypothetical plant species with clonal growth form that differ solely in the height at which they place their leaves above the ground. This difference in vertical leaf placement, or canopy partitioning, produces species differences in sunlight energy capture and stem metabolic maintenance costs. The competitive interaction between these two species is analyzed by considering a special case of a canopy partitioning model (RR Vance and AL Nevai, J. Theor. Biol. 2007, 245:210-219; AL Nevai and RR Vance, J. Math. Biol. 2007, 55:105-145). Nullcline endpoint analysis is used to partition parameter space into regions within which either competitive exclusion or competitive coexistence occurs. The principal conclusion is that two clonal plant species which compete for sunlight and place their leaves at different heights above the ground but differ in no other way can, under suitable parameter values, experience stable coexistence even though they occupy an environment which varies neither over horizontal space nor through time.

Determination of solid-liquid partition coefficients (Kd) for the herbicides isoproturon and trifluralin in five UK agricultural soils.

PubMed

Cooke, Cindy M; Shaw, George; Collins, Chris D

2004-12-01

Isoproturon and trifluralin are herbicides of contrasting chemical characters and modes of action. Standard batch sorption procedures were carried out to investigate the individual sorption behaviour of 14C-isoproturon and 14C-trifluralin in five agricultural soils (1.8-4.2% OC), and the soil solid-liquid partition coefficients (Kd values) were determined. Trifluralin exhibited strong partitioning to the soil solid phase (Kd range 106-294) and low desorption potential, thus should not pose a threat to sensitive waters via leaching, although particle erosion and preferential flow pathways may facilitate transport. For isoproturon, soil adsorption was low (Kd range 1.96-5.75) and desorption was high, suggesting a high leaching potential, consistent with isoproturon being the most frequently found pesticide in UK surface waters. Soil partitioning was directly related to soil organic carbon (OC) content. Accumulation isotherms were modelled using a dual-phase adsorption model to estimate adsorption and desorption rate coefficients. Associations between herbicides and soil humic substances were also shown using gel filtration chromatography.

Total and methylmercury partitioning between colloids and true solution: From case studies in sediment overlying and porewaters to a generalized model.

PubMed

Guédron, Stéphane; Devin, Simon; Vignati, Davide A L

2016-02-01

Tangential flow ultrafiltration was used to determine the partitioning of total mercury (THg) and monomethylmercury (MMHg) between colloids and true solution in sediment overlying and porewaters collected in Lake Geneva (Switzerland and France), Venice Lagoon (Italy), and Baihua Reservoir (China). Overlying water and porewater spanned different ranges of THg and MMHg concentrations, redox conditions, and salinity. Total Hg, MMHg, and dissolved organic carbon (DOC) concentrations were measured in filter-passing (<0.45 μm), colloidal (3 kDa-0.45 μm), and truly dissolved (<3 kDa) fractions. The percentages of filterable Hg and MMHg associated with colloids (arithmetic means ±1 standard deviation [SD]) were 29 ± 11% for THg (range, 4-60%) and 44 ± 17% for MMHg (range, 15-65%). Ultrafiltration DOC mass balances were often not satisfactory. However, this was apparently without consequences on THg/MMHg fractionation, suggesting that only a part of total DOC controlled THg/MMHg partitioning in overlying water and porewater. Linear relationships existed between filter passing and truly dissolved concentrations of THg and MMHg, suggesting that mechanisms controlling their partitioning are, at least partly, similar across aquatic systems. These linear relationships could be extended to data from published studies and ultrafilterable concentrations often could be predicted, within a factor of 2, from the measurement of filter-passing ones. The possibility to easily model THg/MMHg partitioning across aquatic systems will facilitate its consideration in general biogeochemical THg/MMHg models. © 2015 SETAC.

PAQ: Partition Analysis of Quasispecies.

PubMed

Baccam, P; Thompson, R J; Fedrigo, O; Carpenter, S; Cornette, J L

2001-01-01

The complexities of genetic data may not be accurately described by any single analytical tool. Phylogenetic analysis is often used to study the genetic relationship among different sequences. Evolutionary models and assumptions are invoked to reconstruct trees that describe the phylogenetic relationship among sequences. Genetic databases are rapidly accumulating large amounts of sequences. Newly acquired sequences, which have not yet been characterized, may require preliminary genetic exploration in order to build models describing the evolutionary relationship among sequences. There are clustering techniques that rely less on models of evolution, and thus may provide nice exploratory tools for identifying genetic similarities. Some of the more commonly used clustering methods perform better when data can be grouped into mutually exclusive groups. Genetic data from viral quasispecies, which consist of closely related variants that differ by small changes, however, may best be partitioned by overlapping groups. We have developed an intuitive exploratory program, Partition Analysis of Quasispecies (PAQ), which utilizes a non-hierarchical technique to partition sequences that are genetically similar. PAQ was used to analyze a data set of human immunodeficiency virus type 1 (HIV-1) envelope sequences isolated from different regions of the brain and another data set consisting of the equine infectious anemia virus (EIAV) regulatory gene rev. Analysis of the HIV-1 data set by PAQ was consistent with phylogenetic analysis of the same data, and the EIAV rev variants were partitioned into two overlapping groups. PAQ provides an additional tool which can be used to glean information from genetic data and can be used in conjunction with other tools to study genetic similarities and genetic evolution of viral quasispecies.

GraphMeta: Managing HPC Rich Metadata in Graphs

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dai, Dong; Chen, Yong; Carns, Philip

High-performance computing (HPC) systems face increasingly critical metadata management challenges, especially in the approaching exascale era. These challenges arise not only from exploding metadata volumes, but also from increasingly diverse metadata, which contains data provenance and arbitrary user-defined attributes in addition to traditional POSIX metadata. This ‘rich’ metadata is becoming critical to supporting advanced data management functionality such as data auditing and validation. In our prior work, we identified a graph-based model as a promising solution to uniformly manage HPC rich metadata due to its flexibility and generality. However, at the same time, graph-based HPC rich metadata anagement also introducesmore » significant challenges to the underlying infrastructure. In this study, we first identify the challenges on the underlying infrastructure to support scalable, high-performance rich metadata management. Based on that, we introduce GraphMeta, a graphbased engine designed for this use case. It achieves performance scalability by introducing a new graph partitioning algorithm and a write-optimal storage engine. We evaluate GraphMeta under both synthetic and real HPC metadata workloads, compare it with other approaches, and demonstrate its advantages in terms of efficiency and usability for rich metadata management in HPC systems.« less

Effect of electrostatic interactions on the ultrafiltration behavior of charged bacterial capsular polysaccharides.

PubMed

Hadidi, Mahsa; Buckley, John J; Zydney, Andrew L

2016-11-01

Charged polysaccharides are used in the food industry, as cosmetics, and as vaccines. The viscosity, thermodynamics, and hydrodynamic properties of these charged polysaccharides are known to be strongly dependent on the solution ionic strength because of both inter- and intramolecular electrostatic interactions. The goal of this work was to quantitatively describe the effect of these electrostatic interactions on the ultrafiltration behavior of several charged capsular polysaccharides obtained from Streptococcus pneumoniae and used in the production of Pneumococcus vaccines. Ultrafiltration data were obtained using various Biomax™ polyethersulfone membranes with different nominal molecular weight cutoffs. Polysaccharide transmission decreased with decreasing ionic strength primarily because of the expansion of the charged polysaccharide associated with intramolecular electrostatic repulsion. Data were in good agreement with a simple theoretical model based on solute partitioning in porous membranes, with the effective size of the different polysaccharide serotypes evaluated using size exclusion chromatography at the same ionic conditions. These results provide fundamental insights and practical guidelines for exploiting the effects of electrostatic interactions during the ultrafiltration of charged polysaccharides. © 2016 American Institute of Chemical Engineers Biotechnol. Prog., 32:1531-1538, 2016. © 2016 American Institute of Chemical Engineers.

The use of acoustically tuned resonators to improve the sound transmission loss of double-panel partitions

NASA Astrophysics Data System (ADS)

Mason, J. M.; Fahy, F. J.

1988-07-01

Double-leaf partitions are often utilized in situations requiring low weight structures with high transmission loss, an example of current interest being the fuselage walls of propeller-driven aircraft. In this case, acoustic excitation is periodic and, if one of the frequencies of excitation lies in the region of the fundamental mass-air-mass frequency of the partition, insulation performance is considerably less than desired. The potential effectiveness of tuned Helmholtz resonators connected to the partition cavity is investigated as a method of improving transmission loss. This is demonstrated by a simple theoretical model and then experimentally verified. Results show that substantial improvements may be obtained at and around the mass-air-mass frequency for a total resonator volume 15 percent of the cavity volume.

Meyer-Overton reforged: The origins of alcohol and anesthetic potency in membranes as determined by a new NMR partitioning probe, benzyl alcohol

DOE Office of Scientific and Technical Information (OSTI.GOV)

Janes, N.; Ma, L.; Hsu, J.W.

1992-01-01

The Meyer-Overton hypothesis--that anesthesia arises from the nonspecific action of solutes on membrane lipids--is reformulated using colligative thermodynamics. Configurational entropy, the randomness imparted by the solute through the partitioning process, is implicated as the energetic driving force that pertubs cooperative membrane equilibria. A proton NMR partitioning approach based on the anesthetic benzyl alcohol is developed to assess the reformulation. Ring resonances from the partitioned drug are shielded by 0.2 ppm and resolved from the free, aqueous drug. Free alcohol is quantitated in dilute lipid dispersions using an acetate internal standard. Cooperative equilibria in model dipalmitoyl lecithin membranes are examined withmore » changes in temperature and alcohol concentration. The L[sub [beta][prime

A Novel Coarsening Method for Scalable and Efficient Mesh Generation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yoo, A; Hysom, D; Gunney, B

2010-12-02

In this paper, we propose a novel mesh coarsening method called brick coarsening method. The proposed method can be used in conjunction with any graph partitioners and scales to very large meshes. This method reduces problem space by decomposing the original mesh into fixed-size blocks of nodes called bricks, layered in a similar way to conventional brick laying, and then assigning each node of the original mesh to appropriate brick. Our experiments indicate that the proposed method scales to very large meshes while allowing simple RCB partitioner to produce higher-quality partitions with significantly less edge cuts. Our results further indicatemore » that the proposed brick-coarsening method allows more complicated partitioners like PT-Scotch to scale to very large problem size while still maintaining good partitioning performance with relatively good edge-cut metric. Graph partitioning is an important problem that has many scientific and engineering applications in such areas as VLSI design, scientific computing, and resource management. Given a graph G = (V,E), where V is the set of vertices and E is the set of edges, (k-way) graph partitioning problem is to partition the vertices of the graph (V) into k disjoint groups such that each group contains roughly equal number of vertices and the number of edges connecting vertices in different groups is minimized. Graph partitioning plays a key role in large scientific computing, especially in mesh-based computations, as it is used as a tool to minimize the volume of communication and to ensure well-balanced load across computing nodes. The impact of graph partitioning on the reduction of communication can be easily seen, for example, in different iterative methods to solve a sparse system of linear equation. Here, a graph partitioning technique is applied to the matrix, which is basically a graph in which each edge is a non-zero entry in the matrix, to allocate groups of vertices to processors in such a way that many of matrix-vector multiplication can be performed locally on each processor and hence to minimize communication. Furthermore, a good graph partitioning scheme ensures the equal amount of computation performed on each processor. Graph partitioning is a well known NP-complete problem, and thus the most commonly used graph partitioning algorithms employ some forms of heuristics. These algorithms vary in terms of their complexity, partition generation time, and the quality of partitions, and they tend to trade off these factors. A significant challenge we are currently facing at the Lawrence Livermore National Laboratory is how to partition very large meshes on massive-size distributed memory machines like IBM BlueGene/P, where scalability becomes a big issue. For example, we have found that the ParMetis, a very popular graph partitioning tool, can only scale to 16K processors. An ideal graph partitioning method on such an environment should be fast and scale to very large meshes, while producing high quality partitions. This is an extremely challenging task, as to scale to that level, the partitioning algorithm should be simple and be able to produce partitions that minimize inter-processor communications and balance the load imposed on the processors. Our goals in this work are two-fold: (1) To develop a new scalable graph partitioning method with good load balancing and communication reduction capability. (2) To study the performance of the proposed partitioning method on very large parallel machines using actual data sets and compare the performance to that of existing methods. The proposed method achieves the desired scalability by reducing the mesh size. For this, it coarsens an input mesh into a smaller size mesh by coalescing the vertices and edges of the original mesh into a set of mega-vertices and mega-edges. A new coarsening method called brick algorithm is developed in this research. In the brick algorithm, the zones in a given mesh are first grouped into fixed size blocks called bricks. These brick are then laid in a way similar to conventional brick laying technique, which reduces the number of neighboring blocks each block needs to communicate. Contributions of this research are as follows: (1) We have developed a novel method that scales to a really large problem size while producing high quality mesh partitions; (2) We measured the performance and scalability of the proposed method on a machine of massive size using a set of actual large complex data sets, where we have scaled to a mesh with 110 million zones using our method. To the best of our knowledge, this is the largest complex mesh that a partitioning method is successfully applied to; and (3) We have shown that proposed method can reduce the number of edge cuts by as much as 65%.« less

Inference and Analysis of Population Structure Using Genetic Data and Network Theory

PubMed Central

Greenbaum, Gili; Templeton, Alan R.; Bar-David, Shirli

2016-01-01

Clustering individuals to subpopulations based on genetic data has become commonplace in many genetic studies. Inference about population structure is most often done by applying model-based approaches, aided by visualization using distance-based approaches such as multidimensional scaling. While existing distance-based approaches suffer from a lack of statistical rigor, model-based approaches entail assumptions of prior conditions such as that the subpopulations are at Hardy-Weinberg equilibria. Here we present a distance-based approach for inference about population structure using genetic data by defining population structure using network theory terminology and methods. A network is constructed from a pairwise genetic-similarity matrix of all sampled individuals. The community partition, a partition of a network to dense subgraphs, is equated with population structure, a partition of the population to genetically related groups. Community-detection algorithms are used to partition the network into communities, interpreted as a partition of the population to subpopulations. The statistical significance of the structure can be estimated by using permutation tests to evaluate the significance of the partition’s modularity, a network theory measure indicating the quality of community partitions. To further characterize population structure, a new measure of the strength of association (SA) for an individual to its assigned community is presented. The strength of association distribution (SAD) of the communities is analyzed to provide additional population structure characteristics, such as the relative amount of gene flow experienced by the different subpopulations and identification of hybrid individuals. Human genetic data and simulations are used to demonstrate the applicability of the analyses. The approach presented here provides a novel, computationally efficient model-free method for inference about population structure that does not entail assumption of prior conditions. The method is implemented in the software NetStruct (available at https://giligreenbaum.wordpress.com/software/). PMID:26888080

Real-Time Measurements of Gas/Particle Partitioning of Semivolatile Organic Compounds into Different Probe Particles in a Teflon Chamber

NASA Astrophysics Data System (ADS)

Liu, X.; Day, D. A.; Ziemann, P. J.; Krechmer, J. E.; Jimenez, J. L.

2017-12-01

The partitioning of semivolatile organic compounds (SVOCs) into and out of particles plays an essential role in secondary organic aerosol (SOA) formation and evolution. Most atmospheric models treat the gas/particle partitioning as an equilibrium between bulk gas and particle phases, despite potential kinetic limitations and differences in thermodynamics as a function of SOA and pre-existing OA composition. This study directly measures the partitioning of oxidized compounds in a Teflon chamber in the presence of single component seeds of different phases and polarities, including oleic acid, squalane, dioctyl sebacate, pentaethylene glycol, dry/wet ammonium sulfate, and dry/wet sucrose. The oxidized compounds are generated by a fast OH oxidation of a series of alkanols under high nitric oxide conditions. The observed SOA mass enhancements are highest with oleic acid, and lowest with wet ammonium sulfate and sucrose. A chemical ionization mass spectrometer (CIMS) was used to measure the decay of gas-phase organic nitrates, which reflects uptake by particles and chamber walls. We observed clear changes in equilibrium timescales with varying seed concentrations and in equilibrium gas-phase concentrations across different seeds. In general, the gas evolution can be reproduced by a kinetic box model that considers partitioning and evaporation with particles and chamber walls, except for the wet sucrose system. The accommodation coefficient and saturation mass concentration of each species in the presence of each seed are derived using the model. The changes in particle size distributions and composition monitored by a scanning mobility particle sizer (SMPS) and a high-resolution time-of-flight aerosol mass spectrometer (HR-ToF-AMS) are investigated to probe the SOA formation mechanism. Based on these results, the applicability of partitioning theory to these systems and the relevant quantitative parameters, including the dependencies on seed particle composition, will be discussed.

A Model for Partitioning CO2 Flux and Calculating Transformation of Soil C Fractions

NASA Astrophysics Data System (ADS)

Zhang, S.; Noormets, A.; Tu, C.; King, J.

2011-12-01

It has been recognized that mechanistic understanding of soil organic carbon (SOC) mineralization requires partitioning of SOM to different sub-pools, whose turnover kinetics differ. Different fractionation methods have been developed to separate and analyze SOC fractions with different turnover rates, but some recent studies have called to questions earlier assumptions about chemical structure of C compounds and their recalcitrance to decomposition. To our knowledge, there is also no model that would bring together the information on various indicators of recalcitrance in a kinetic model framework . Here we deploy an analytical framework to partition soil net CO2 emissions to three density fractions (F1, F2, and F3, in the order of increasing density) in a peat soil and follow mineralization-related transformations (from lighter to heavier fractions). We followed the changes in total C content [C] and 13C of each three density fractions through a 3-month incubation study. We partitioned the CO2 produced by the soil between the different fractions using 13C and [C] change data. Applying this approach to a factorial experiment, we found that partitioning of CO2 emission and transformation rates among fractions differed between the organic top soil and deeper sandy soil. At depth of 45-75cm, almost no C was released through CO2 emission for all three fractions, while at 0-30cm, emission reached 0.2 g C/g soil over the incubation period, an average of 99% of which was from F2. Mineralization-related transformation rate at 45-75cm was 0.02 g soil/g soil with no significant differences among fractions. At 0-30cm, out of one gram of initial bulk soil, an average of 0.31g F1 transformed to F2, whereas no F2 was transformed to F3. Although the current study was carried out on a high-organic soil, the partitioning method is applicable to all soil types.

Implications for Core Formation of the Earth from High Pressure-Temperature Au Partitioning Experiments

NASA Technical Reports Server (NTRS)

Danielson, L. R.; Sharp, T. G.; Hervig, R. L.

2005-01-01

Siderophile elements in the Earth.s mantle are depleted relative to chondrites. This is most pronounced for the highly siderophile elements (HSEs), which are approximately 400x lower than chondrites. Also remarkable is the relative chondritic abundances of the HSEs. This signature has been interpreted as representing their sequestration into an iron-rich core during the separation of metal from silicate liquids early in the Earth's history, followed by a late addition of chondritic material. Alternative efforts to explain this trace element signature have centered on element partitioning experiments at varying pressures, temperatures, and compositions (P-T-X). However, first results from experiments conducted at 1 bar did not match the observed mantle abundances, which motivated the model described above, a "late veneer" of chondritic material deposited on the earth and mixed into the upper mantle. Alternatively, the mantle trace element signature could be the result of equilibrium partitioning between metal and silicate in the deep mantle, under P-T-X conditions which are not yet completely identified. An earlier model determined that equilibrium between metal and silicate liquids could occur at a depth of approximately 700 km, 27(plus or minus 6) GPa and approximately 2000 (plus or minus 200) C, based on an extrapolation of partitioning data for a variety of moderately siderophile elements obtained at lower pressures and temperatures. Based on Ni-Co partitioning, the magma ocean may have been as deep as 1450 km. At present, only a small range of possible P-T-X trace element partitioning conditions has been explored, necessitating large extrapolations from experimental to mantle conditions for tests of equilibrium models. Our primary objective was to reduce or remove the additional uncertainty introduced by extrapolation by testing the equilibrium core formation hypothesis at P-T-X conditions appropriate to the mantle.

Apatite-Melt Partitioning at 1 Bar: An Assessment of Apatite-Melt Exchange Equilibria Resulting from Non-Ideal Mixing of F and Cl in Apatite

NASA Technical Reports Server (NTRS)

McCubbin, F. M.; Ustunisik, G.; Vander Kaaden, K. E.

2016-01-01

The mineral apatite [Ca5(PO4)3(F,Cl,OH)] is present in a wide range of planetary materials. Due to the presence of volatiles within its crystal structure (X-site), many recent studies have attempted to use apatite to constrain the volatile contents of planetary magmas and mantle sources. In order to use the volatile contents of apatite to precisely determine the abundances of volatiles in coexisting silicate melt or fluids, thermodynamic models for the apatite solid solution and for the apatite components in multi-component silicate melts and fluids are required. Although some thermodynamic models for apatite have been developed, they are incomplete. Furthermore, no mixing model is available for all of the apatite components in silicate melts or fluids, especially for F and Cl components. Several experimental studies have investigated the apatite-melt and apatite-fluid partitioning behavior of F, Cl, and OH in terrestrial and planetary systems, which have determined that apatite-melt partitioning of volatiles are best described as exchange equilibria similar to Fe-Mg partitioning between olivine and silicate melt. However, McCubbin et al. recently reported that the exchange coefficients may vary in portions of apatite compositional space where F, Cl, and OH do not mix ideally in apatite. In particular, solution calorimetry data of apatite compositions along the F-Cl join exhibit substantial excess enthalpies of mixing. In the present study, we conducted apatite-melt partitioning experiments in evacuated, sealed silica-glass tubes at approximately 1 bar and 950-1050 degrees Centigrade on a synthetic Martian basalt composition equivalent to the basaltic shergottite Queen Alexandria Range (QUE) 94201. These experiments were conducted dry, at low pressure, to assess the effects of temperature and apatite composition on the partitioning behavior of F and Cl between apatite and basaltic melt along the F-Cl apatite binary join, where there is non-ideal mixing of F and Cl in apatite.

Dermal uptake of phthalates from clothing: Comparison of model to human participant results.

PubMed

Morrison, G C; Weschler, C J; Bekö, G

2017-05-01

In this research, we extend a model of transdermal uptake of phthalates to include a layer of clothing. When compared with experimental results, this model better estimates dermal uptake of diethylphthalate and di-n-butylphthalate (DnBP) than a previous model. The model predictions are consistent with the observation that previously exposed clothing can increase dermal uptake over that observed in bare-skin participants for the same exposure air concentrations. The model predicts that dermal uptake from clothing of DnBP is a substantial fraction of total uptake from all sources of exposure. For compounds that have high dermal permeability coefficients, dermal uptake is increased for (i) thinner clothing, (ii) a narrower gap between clothing and skin, and (iii) longer time intervals between laundering and wearing. Enhanced dermal uptake is most pronounced for compounds with clothing-air partition coefficients between 10 4 and 10 7 . In the absence of direct measurements of cotton cloth-air partition coefficients, dermal exposure may be predicted using equilibrium data for compounds in equilibrium with cellulose and water, in combination with computational methods of predicting partition coefficients. © 2016 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

An SOA model for toluene oxidation in the presence of inorganic aerosols.

PubMed

Cao, Gang; Jang, Myoseon

2010-01-15

A predictive model for secondary organic aerosol (SOA) formation including both partitioning and heterogeneous reactions is explored for the SOA produced from the oxidation of toluene in the presence of inorganic seed aerosols. The predictive SOA model comprises the explicit gas-phase chemistry of toluene, gas-particle partitioning, and heterogeneous chemistry. The resulting products from the explicit gas phase chemistry are lumped into several classes of chemical species based on their vapor pressure and reactivity for heterogeneous reactions. Both the gas-particle partitioning coefficient and the heterogeneous reaction rate constant of each lumped gas-phase product are theoretically determined using group contribution and molecular structure-reactivity. In the SOA model, the predictive SOA mass is decoupled into partitioning (OM(P)) and heterogeneous aerosol production (OM(H)). OM(P) is estimated from the SOA partitioning model developed by Schell et al. (J. Geophys. Res. 2001, 106, 28275-28293 ) that has been used in a regional air quality model (CMAQ 4.7). OM(H) is predicted from the heterogeneous SOA model developed by Jang et al. (Environ. Sci. Technol. 2006, 40, 3013-3022 ). The SOA model is evaluated using a number of the experimental SOA data that are generated in a 2 m(3) indoor Teflon film chamber under various experimental conditions (e.g., humidity, inorganic seed compositions, NO(x) concentrations). The SOA model reasonably predicts not only the gas-phase chemistry, such as the ozone formation, the conversion of NO to NO(2), and the toluene decay, but also the SOA production. The model predicted that the OM(H) fraction of the total toluene SOA mass increases as NO(x) concentrations decrease: 0.73-0.83 at low NO(x) levels and 0.17-0.47 at middle and high NO(x) levels for SOA experiments with high initial toluene concentrations. Our study also finds a significant increase in the OM(H) mass fraction in the SOA generated with low initial toluene concentrations, compared to those with high initial toluene concentrations. On average, more than a 1-fold increase in OM(H) fraction is observed when the comparison is made between SOA experiments with 40 ppb toluene to those with 630 ppb toluene. Such an observation implies that heterogeneous reactions of the second-generation products of toluene oxidation can contribute considerably to the total SOA mass under atmospheric relevant conditions.

Development of a Physiologically Based Pharmacokinetic Model for the Anesthetics Halothane, Isoflurane, and Desflurane in the Pig (SUS SCROFA)

DTIC Science & Technology

1999-08-01

Funding for the work was provided in part by Dr. Harry Salem , SBCCOM/ECBC, Aberdeen Proving Grounds, Maryland. The research described in this report... PFA ) " CA Figure I - Physiologicallly Based Pharmacokinetic Model of the Pig (Sus scrofa). Abbreviations: CA, arterial concentration; CX, exhaled...order metabol. rate constant (/hr-1 kg)’ CONSTANT PLA=3.29 $ ’Liver/air partition coefficient’ CONSTANT PFA =70.27 $ ’Fat/air partition coefficient

Mapping Ad Hoc Communications Network of a Large Number Fixed-Wing UAV Swarm

DTIC Science & Technology

2017-03-01

partitioned sub-swarms. The work covered in this thesis is to build a model of the NPS swarm’s communication network in ns-3 simulation software and use...partitioned sub- swarms. The work covered in this thesis is to build a model of the NPS swarm’s communication network in ns-3 simulation software and...NAVAL POSTGRADUATE SCHOOL MONTEREY, CALIFORNIA THESIS MAPPING AD HOC COMMUNICATIONS NETWORK OF A LARGE NUMBER FIXED-WING UAV SWARM by Alexis

Asymptotic Normality Through Factorial Cumulants and Partition Identities

PubMed Central

Bobecka, Konstancja; Hitczenko, Paweł; López-Blázquez, Fernando; Rempała, Grzegorz; Wesołowski, Jacek

2013-01-01

In the paper we develop an approach to asymptotic normality through factorial cumulants. Factorial cumulants arise in the same manner from factorial moments as do (ordinary) cumulants from (ordinary) moments. Another tool we exploit is a new identity for ‘moments’ of partitions of numbers. The general limiting result is then used to (re-)derive asymptotic normality for several models including classical discrete distributions, occupancy problems in some generalized allocation schemes and two models related to negative multinomial distribution. PMID:24591773

Impacts of Subgrid Heterogeneous Mixing between Cloud Liquid and Ice on the Wegner-Bergeron-Findeisen Process and Mixed-phase Clouds in NCAR CAM5

NASA Astrophysics Data System (ADS)

Liu, X.; Zhang, M.; Zhang, D.; Wang, Z.; Wang, Y.

2017-12-01

Mixed-phase clouds are persistently observed over the Arctic and the phase partitioning between cloud liquid and ice hydrometeors in mixed-phase clouds has important impacts on the surface energy budget and Arctic climate. In this study, we test the NCAR Community Atmosphere Model Version 5 (CAM5) with the single-column and weather forecast configurations and evaluate the model performance against observation data from the DOE Atmospheric Radiation Measurement (ARM) Program's M-PACE field campaign in October 2004 and long-term ground-based multi-sensor remote sensing measurements. Like most global climate models, we find that CAM5 also poorly simulates the phase partitioning in mixed-phase clouds by significantly underestimating the cloud liquid water content. Assuming pocket structures in the distribution of cloud liquid and ice in mixed-phase clouds as suggested by in situ observations provides a plausible solution to improve the model performance by reducing the Wegner-Bergeron-Findeisen (WBF) process rate. In this study, the modification of the WBF process in the CAM5 model has been achieved with applying a stochastic perturbation to the time scale of the WBF process relevant to both ice and snow to account for the heterogeneous mixture of cloud liquid and ice. Our results show that this modification of WBF process improves the modeled phase partitioning in the mixed-phase clouds. The seasonal variation of mixed-phase cloud properties is also better reproduced in the model in comparison with the long-term ground-based remote sensing observations. Furthermore, the phase partitioning is insensitive to the reassignment time step of perturbations.

Python Winding Itself Around Datacubes: How to Access Massive Multi-Dimensional Arrays in a Pythonic Way

NASA Astrophysics Data System (ADS)

Merticariu, Vlad; Misev, Dimitar; Baumann, Peter

2017-04-01

While python has developed into the lingua franca in Data Science there is often a paradigm break when accessing specialized tools. In particular for one of the core data categories in science and engineering, massive multi-dimensional arrays, out-of-memory solutions typically employ their own, different models. We discuss this situation on the example of the scalable open-source array engine, rasdaman ("raster data manager") which offers access to and processing of Petascale multi-dimensional arrays through an SQL-style array query language, rasql. Such queries are executed in the server on a storage engine utilizing adaptive array partitioning and based on a processing engine implementing a "tile streaming" paradigm to allow processing of arrays massively larger than server RAM. The rasdaman QL has acted as blueprint for forthcoming ISO Array SQL and the Open Geospatial Consortium (OGC) geo analytics language, Web Coverage Processing Service, adopted in 2008. Not surprisingly, rasdaman is OGC and INSPIRE Reference Implementation for their "Big Earth Data" standards suite. Recently, rasdaman has been augmented with a python interface which allows to transparently interact with the database (credits go to Siddharth Shukla's Master Thesis at Jacobs University). Programmers do not need to know the rasdaman query language, as the operators are silently transformed, through lazy evaluation, into queries. Arrays delivered are likewise automatically transformed into their python representation. In the talk, the rasdaman concept will be illustrated with the help of large-scale real-life examples of operational satellite image and weather data services, and sample python code.

Multi-A Graph Patrolling and Partitioning

NASA Astrophysics Data System (ADS)

Elor, Y.; Bruckstein, A. M.

2012-12-01

We introduce a novel multi agent patrolling algorithm inspired by the behavior of gas filled balloons. Very low capability ant-like agents are considered with the task of patrolling an unknown area modeled as a graph. While executing the proposed algorithm, the agents dynamically partition the graph between them using simple local interactions, every agent assuming the responsibility for patrolling his subgraph. Balanced graph partition is an emergent behavior due to the local interactions between the agents in the swarm. Extensive simulations on various graphs (environments) showed that the average time to reach a balanced partition is linear with the graph size. The simulations yielded a convincing argument for conjecturing that if the graph being patrolled contains a balanced partition, the agents will find it. However, we could not prove this. Nevertheless, we have proved that if a balanced partition is reached, the maximum time lag between two successive visits to any vertex using the proposed strategy is at most twice the optimal so the patrol quality is at least half the optimal. In case of weighted graphs the patrol quality is at least (1)/(2){lmin}/{lmax} of the optimal where lmax (lmin) is the longest (shortest) edge in the graph.

The effect of cholesterol on the partitioning of 1-octanol into POPC vesicles

NASA Astrophysics Data System (ADS)

Zakariaee Kouchaksaraee, Roja

Microcalorimetry has become a method of choice for sensitive characterization of biomolecular interactions. In this study, isothermal titration calorimetry (ITC) was used to measure the partitioning of 1-octanol into lipid bilayers composed of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC), a semi-unsaturated lipid, and cholesterol, a steroid, as a function of cholesterol molar concentration. The ITC instrument measures the heat evolved or absorbed upon titration of a liposome dispersion, at concentrations ranging from 0 to 40% cholesterol, into a suspension of 1-octanol in water. A model function was fit to the data in order to determine the partition coefficient of octanol into POPC bilayers and the enthalpy of interaction. I found that the partition coefficient increases and the heat of interaction becomes less negative with increasing cholesterol content, in contrast to results found by other groups for partitioning of alcohols into lipid-cholesterol bilayers containing saturated lipids. The heat of dilution of vesicles was also measured. Keywords: Partition coefficient; POPC; 1-Octanol; Cholesterol; Isothermal titration calorimetry; Lipid-alcohol interactions. Subject Terms: Calorimetry; Membranes (Biology); Biophysics; Biology -- Technique; Bilayer lipid membranes -- Biotechnology; Lipid membranes -- Biotechnology.

Simulation of a pulsatile total artificial heart: Development of a partitioned Fluid Structure Interaction model

NASA Astrophysics Data System (ADS)

Sonntag, Simon J.; Kaufmann, Tim A. S.; Büsen, Martin R.; Laumen, Marco; Linde, Torsten; Schmitz-Rode, Thomas; Steinseifer, Ulrich

2013-04-01

Heart disease is one of the leading causes of death in the world. Due to a shortage in donor organs artificial hearts can be a bridge to transplantation or even serve as a destination therapy for patients with terminal heart insufficiency. A pusher plate driven pulsatile membrane pump, the Total Artificial Heart (TAH) ReinHeart, is currently under development at the Institute of Applied Medical Engineering of RWTH Aachen University.This paper presents the methodology of a fully coupled three-dimensional time-dependent Fluid Structure Interaction (FSI) simulation of the TAH using a commercial partitioned block-Gauss-Seidel coupling package. Partitioned coupling of the incompressible fluid with the slender flexible membrane as well as a high fluid/structure density ratio of about unity led inherently to a deterioration of the stability (‘artificial added mass instability’). The objective was to conduct a stable simulation with high accuracy of the pumping process. In order to achieve stability, a combined resistance and pressure outlet boundary condition as well as the interface artificial compressibility method was applied. An analysis of the contact algorithm and turbulence condition is presented. Independence tests are performed for the structural and the fluid mesh, the time step size and the number of pulse cycles. Because of the large deformation of the fluid domain, a variable mesh stiffness depending on certain mesh properties was specified for the fluid elements. Adaptive remeshing was avoided. Different approaches for the mesh stiffness function are compared with respect to convergence, preservation of mesh topology and mesh quality. The resulting mesh aspect ratios, mesh expansion factors and mesh orthogonalities are evaluated in detail. The membrane motion and flow distribution of the coupled simulations are compared with a top-view recording and stereo Particle Image Velocimetry (PIV) measurements, respectively, of the actual pump.

Partitioning of Organic Ions to Muscle Protein: Experimental Data, Modeling, and Implications for in Vivo Distribution of Organic Ions.

PubMed

Henneberger, Luise; Goss, Kai-Uwe; Endo, Satoshi

2016-07-05

The in vivo partitioning behavior of ionogenic organic chemicals (IOCs) is of paramount importance for their toxicokinetics and bioaccumulation. Among other proteins, structural proteins including muscle proteins could be an important sorption phase for IOCs, because of their high quantity in the human and other animals' body and their polar nature. Binding data for IOCs to structural proteins are, however, severely limited. Therefore, in this study muscle protein-water partition coefficients (KMP/w) of 51 systematically selected organic anions and cations were determined experimentally. A comparison of the measured KMP/w with bovine serum albumin (BSA)-water partition coefficients showed that anionic chemicals sorb more strongly to BSA than to muscle protein (by up to 3.5 orders of magnitude), while cations sorb similarly to both proteins. Sorption isotherms of selected IOCs to muscle protein are linear (i.e., KMP/w is concentration independent), and KMP/w is only marginally influenced by pH value and salt concentration. Using the obtained data set of KMP/w a polyparameter linear free energy relationship (PP-LFER) model was established. The derived equation fits the data well (R(2) = 0.89, RMSE = 0.29). Finally, it was demonstrated that the in vitro measured KMP/w values of this study have the potential to be used to evaluate tissue-plasma partitioning of IOCs in vivo.

Analytical results for a stochastic model of gene expression with arbitrary partitioning of proteins

NASA Astrophysics Data System (ADS)

Tschirhart, Hugo; Platini, Thierry

2018-05-01

In biophysics, the search for analytical solutions of stochastic models of cellular processes is often a challenging task. In recent work on models of gene expression, it was shown that a mapping based on partitioning of Poisson arrivals (PPA-mapping) can lead to exact solutions for previously unsolved problems. While the approach can be used in general when the model involves Poisson processes corresponding to creation or degradation, current applications of the method and new results derived using it have been limited to date. In this paper, we present the exact solution of a variation of the two-stage model of gene expression (with time dependent transition rates) describing the arbitrary partitioning of proteins. The methodology proposed makes full use of the PPA-mapping by transforming the original problem into a new process describing the evolution of three biological switches. Based on a succession of transformations, the method leads to a hierarchy of reduced models. We give an integral expression of the time dependent generating function as well as explicit results for the mean, variance, and correlation function. Finally, we discuss how results for time dependent parameters can be extended to the three-stage model and used to make inferences about models with parameter fluctuations induced by hidden stochastic variables.

An optimal repartitioning decision policy

NASA Technical Reports Server (NTRS)

Nicol, D. M.; Reynolds, P. F., Jr.

1986-01-01

A central problem to parallel processing is the determination of an effective partitioning of workload to processors. The effectiveness of any given partition is dependent on the stochastic nature of the workload. The problem of determining when and if the stochastic behavior of the workload has changed enough to warrant the calculation of a new partition is treated. The problem is modeled as a Markov decision process, and an optimal decision policy is derived. Quantification of this policy is usually intractable. A heuristic policy which performs nearly optimally is investigated empirically. The results suggest that the detection of change is the predominant issue in this problem.

Use of a single trajectory to study product energy partitioning in unimolecular dissociation: mass effects for halogenated alkanes.

PubMed

Sun, Lipeng; Park, Kyoyeon; Song, Kihyung; Setser, Donald W; Hase, William L

2006-02-14

A single trajectory (ST) direct dynamics approach is compared with quasiclassical trajectory (QCT) direct dynamics calculations for determining product energy partitioning in unimolecular dissociation. Three comparisons are made by simulating C(2)H(5)F-->HF + C(2)H(4) product energy partitioning for the MP26-31G(*) and MP26-311 + + G(**) potential energy surfaces (PESs) and using the MP26-31G(*) PES for C(2)H(5)F dissociation as a model to simulate CHCl(2)CCl(3)-->HCl + C(2)Cl(4) dissociation and its product energy partitioning. The trajectories are initiated at the transition state with fixed energy in reaction-coordinate translation E(t) (double dagger). The QCT simulations have zero-point energy (ZPE) in the vibrational modes orthogonal to the reaction coordinate, while there is no ZPE for the STs. A semiquantitative agreement is obtained between the ST and QCT average percent product energy partitionings. The ST approach is used to study mass effects for product energy partitioning in HX(X = F or Cl) elimination from halogenated alkanes by using the MP26-31G(*) PES for C(2)H(5)F dissociation and varying the masses of the C, H, and F atoms. There is, at most, only a small mass effect for partitioning of energy to HX vibration and rotation. In contrast, there are substantial mass effects for partitioning to relative translation and the polyatomic product's vibration and rotation. If the center of mass of the polyatomic product is located away from the C atom from which HX recoils, the polyatomic has substantial rotation energy. Polyatomic products, with heavy atoms such as Cl atoms replacing the H atoms, receive substantial vibration energy that is primarily transferred to the wag-bend motions. For E(t) (double dagger) of 1.0 kcalmol, the ST calculations give average percent partitionings to relative translation, polyatomic vibration, polyatomic rotation, HX vibration, and HX rotation of 74.9%, 6.8%, 1.5%, 14.4%, and 2.4% for C(2)H(5)F dissociation and 39.7%, 38.1%, 0.2%, 16.1%, and 5.9% for a model of CHCl(2)CCl(3) dissociation.

The circadian oscillator in Synechococcus elongatus controls metabolite partitioning during diurnal growth.

PubMed

Diamond, Spencer; Jun, Darae; Rubin, Benjamin E; Golden, Susan S

2015-04-14

Synechococcus elongatus PCC 7942 is a genetically tractable model cyanobacterium that has been engineered to produce industrially relevant biomolecules and is the best-studied model for a prokaryotic circadian clock. However, the organism is commonly grown in continuous light in the laboratory, and data on metabolic processes under diurnal conditions are lacking. Moreover, the influence of the circadian clock on diurnal metabolism has been investigated only briefly. Here, we demonstrate that the circadian oscillator influences rhythms of metabolism during diurnal growth, even though light-dark cycles can drive metabolic rhythms independently. Moreover, the phenotype associated with loss of the core oscillator protein, KaiC, is distinct from that caused by absence of the circadian output transcriptional regulator, RpaA (regulator of phycobilisome-associated A). Although RpaA activity is important for carbon degradation at night, KaiC is dispensable for those processes. Untargeted metabolomics analysis and glycogen kinetics suggest that functional KaiC is important for metabolite partitioning in the morning. Additionally, output from the oscillator functions to inhibit RpaA activity in the morning, and kaiC-null strains expressing a mutant KaiC phosphomimetic, KaiC-pST, in which the oscillator is locked in the most active output state, phenocopies a ΔrpaA strain. Inhibition of RpaA by the oscillator in the morning suppresses metabolic processes that normally are active at night, and kaiC-null strains show indications of oxidative pentose phosphate pathway activation as well as increased abundance of primary metabolites. Inhibitory clock output may serve to allow secondary metabolite biosynthesis in the morning, and some metabolites resulting from these processes may feed back to reinforce clock timing.

Dynamics of vacuum-sealed, double-leaf partitions

NASA Astrophysics Data System (ADS)

Kavanaugh, Joshua Stephen

The goal of this research is to investigate the feasibility and potential effectiveness of using vacuum-sealed, double-leaf partitions for applications in noise control. Substantial work has been done previously on double-leaf partitions where the acoustics of the inner chamber and mechanical vibrations of structural supports are passively and actively controlled. The work presented here is unique in that the proposed system aims to eliminate the need for active acoustic control of transmitted acoustic energy by removing all the air between the two panels of the double partition. Therefore, the only remaining energy paths would be along the boundary and at the points where there are intermediate structural supports connecting the two panels. The eventual goal of the research is to develop a high-loss double-leaf partition that simplifies active control by removing the need for control of the air cavity and channeling all the energy into discrete structural paths. The work presented here is a first step towards the goal of designing a high-loss, actively-controlled double-leaf partition with an air-evacuated inner chamber. One experiment is conducted to investigate the effects of various levels of vacuum on the response of a double-leaf partition whose panels are mechanically coupled only at the boundary. Another experiment is conducted which investigates the effect of changing the stiffness of an intermediate support coupling the two panels of a double-leaf partition in which a vacuum has been applied to the inner cavity. The available equipment was able to maintain a 99% vacuum between the panels. Both experiments are accompanied by analytical models used to investigate the importance of various dynamic parameters. Results show that the vacuum-sealed system shows some potential for increased transmission loss, primarily by the changing the natural frequencies of the double-leaf partition.

Mechanistic insights of rapid liver regeneration after associating liver partition and portal vein ligation for stage hepatectomy.

PubMed

Moris, Demetrios; Vernadakis, Spyridon; Papalampros, Alexandros; Vailas, Michail; Dimitrokallis, Nikolaos; Petrou, Athanasios; Dimitroulis, Dimitrios

2016-09-07

To highlight the potential mechanisms of regeneration in the Associating Liver Partition and Portal vein ligation for Stage hepatectomy models (clinical and experimental) that could unlock the myth behind the extraordinary capability of the liver for regeneration, which would help in designing new therapeutic options for the regenerative drive in difficult setup, such as chronic liver diseases. Associating Liver Partition and Portal vein ligation for Stage hepatectomy has been recently advocated to induce rapid future liver remnant hypertrophy that significantly shortens the time for the second stage hepatectomy. The introduction of Associating Liver Partition and Portal vein ligation for Stage hepatectomy in the surgical armamentarium of therapeutic tools for liver surgeons represented a real breakthrough in the history of liver surgery. A comprehensive literature review of Associating Liver Partition and Portal vein ligation for Stage hepatectomy and its utility in liver regeneration is performed. Liver regeneration after Associating Liver Partition and Portal vein ligation for Stage hepatectomy is a combination of portal flow changes and parenchymal transection that generate a systematic response inducing hepatocyte proliferation and remodeling. Associating Liver Partition and Portal vein ligation for Stage hepatectomy represents a real breakthrough in the history of liver surgery because it offers rapid liver regeneration potential that facilitate resection of liver tumors that were previously though unresectable. The jury is still out though in terms of safety, efficacy and oncological outcomes. As far as Associating Liver Partition and Portal vein ligation for Stage hepatectomy -induced liver regeneration is concerned, further research on the field should focus on the role of non-parenchymal cells in liver regeneration as well as on the effect of Associating Liver Partition and Portal vein ligation for Stage hepatectomy in liver regeneration in the setup of parenchymal liver disease.

Polynomial solution of quantum Grassmann matrices

NASA Astrophysics Data System (ADS)

Tierz, Miguel

2017-05-01

We study a model of quantum mechanical fermions with matrix-like index structure (with indices N and L) and quartic interactions, recently introduced by Anninos and Silva. We compute the partition function exactly with q-deformed orthogonal polynomials (Stieltjes-Wigert polynomials), for different values of L and arbitrary N. From the explicit evaluation of the thermal partition function, the energy levels and degeneracies are determined. For a given L, the number of states of different energy is quadratic in N, which implies an exponential degeneracy of the energy levels. We also show that at high-temperature we have a Gaussian matrix model, which implies a symmetry that swaps N and L, together with a Wick rotation of the spectral parameter. In this limit, we also write the partition function, for generic L and N, in terms of a single generalized Hermite polynomial.

General engineering specifications for 6000 tpd SRC-I Demonstration Plant

DOE Office of Scientific and Technical Information (OSTI.GOV)

Not Available

This volume contains specifications for architectural features of buildings for the SRC-1 Demonstration Plant: skylights, ventilators, sealants, doors, mirrors, furring and lathing, gypsum plaster, lightweight plaster, wallboard, ceramic tile, acoustic ceiling systems, resilient flooring, carpeting, brick flooring, architectural painting, vinyl wall covering, chalkboards, tackboards, toilets, access flooring, lockers, partitions, washroom accessories, unit kitchens, dock levels, seals, shelters, custom casework, auditorium seats, drapery tacks, prefabricated buildings, stairs, elevators, shelves, etc. (LTN).

Co-Clustering by Bipartite Spectral Graph Partitioning for Out-of-Tutor Prediction

ERIC Educational Resources Information Center

Trivedi, Shubhendu; Pardos, Zachary A.; Sarkozy, Gabor N.; Heffernan, Neil T.

2012-01-01

Learning a more distributed representation of the input feature space is a powerful method to boost the performance of a given predictor. Often this is accomplished by partitioning the data into homogeneous groups by clustering so that separate models could be trained on each cluster. Intuitively each such predictor is a better representative of…

Partitioning error components for accuracy-assessment of near-neighbor methods of imputation

Treesearch

Albert R. Stage; Nicholas L. Crookston

2007-01-01

Imputation is applied for two quite different purposes: to supply missing data to complete a data set for subsequent modeling analyses or to estimate subpopulation totals. Error properties of the imputed values have different effects in these two contexts. We partition errors of imputation derived from similar observation units as arising from three sources:...

Systems and methods for knowledge discovery in spatial data

DOEpatents

Obradovic, Zoran; Fiez, Timothy E.; Vucetic, Slobodan; Lazarevic, Aleksandar; Pokrajac, Dragoljub; Hoskinson, Reed L.

2005-03-08

Systems and methods are provided for knowledge discovery in spatial data as well as to systems and methods for optimizing recipes used in spatial environments such as may be found in precision agriculture. A spatial data analysis and modeling module is provided which allows users to interactively and flexibly analyze and mine spatial data. The spatial data analysis and modeling module applies spatial data mining algorithms through a number of steps. The data loading and generation module obtains or generates spatial data and allows for basic partitioning. The inspection module provides basic statistical analysis. The preprocessing module smoothes and cleans the data and allows for basic manipulation of the data. The partitioning module provides for more advanced data partitioning. The prediction module applies regression and classification algorithms on the spatial data. The integration module enhances prediction methods by combining and integrating models. The recommendation module provides the user with site-specific recommendations as to how to optimize a recipe for a spatial environment such as a fertilizer recipe for an agricultural field.

Estimating Grass-Soil Bioconcentration of Munitions Compounds from Molecular Structure.

PubMed

Torralba Sanchez, Tifany L; Liang, Yuzhen; Di Toro, Dominic M

2017-10-03

A partitioning-based model is presented to estimate the bioconcentration of five munitions compounds and two munition-like compounds in grasses. The model uses polyparameter linear free energy relationships (pp-LFERs) to estimate the partition coefficients between soil organic carbon and interstitial water and between interstitial water and the plant cuticle, a lipid-like plant component. Inputs for the pp-LFERs are a set of numerical descriptors computed from molecular structure only that characterize the molecular properties that determine the interaction with soil organic carbon, interstitial water, and plant cuticle. The model is validated by predicting concentrations measured in the whole plant during independent uptake experiments with a root-mean-square error (log predicted plant concentration-log observed plant concentration) of 0.429. This highlights the dominant role of partitioning between the exposure medium and the plant cuticle in the bioconcentration of these compounds. The pp-LFERs can be used to assess the environmental risk of munitions compounds and munition-like compounds using only their molecular structure as input.

Prediction of octanol-water partition coefficients of organic compounds by multiple linear regression, partial least squares, and artificial neural network.

PubMed

Golmohammadi, Hassan

2009-11-30

A quantitative structure-property relationship (QSPR) study was performed to develop models those relate the structure of 141 organic compounds to their octanol-water partition coefficients (log P(o/w)). A genetic algorithm was applied as a variable selection tool. Modeling of log P(o/w) of these compounds as a function of theoretically derived descriptors was established by multiple linear regression (MLR), partial least squares (PLS), and artificial neural network (ANN). The best selected descriptors that appear in the models are: atomic charge weighted partial positively charged surface area (PPSA-3), fractional atomic charge weighted partial positive surface area (FPSA-3), minimum atomic partial charge (Qmin), molecular volume (MV), total dipole moment of molecule (mu), maximum antibonding contribution of a molecule orbital in the molecule (MAC), and maximum free valency of a C atom in the molecule (MFV). The result obtained showed the ability of developed artificial neural network to prediction of partition coefficients of organic compounds. Also, the results revealed the superiority of ANN over the MLR and PLS models. Copyright 2009 Wiley Periodicals, Inc.

High Pressure/Temperature Metal Silicate Partitioning of Tungsten

NASA Technical Reports Server (NTRS)

Shofner, G. A.; Danielson, L.; Righter, K.; Campbell, A. J.

2010-01-01

The behavior of chemical elements during metal/silicate segregation and their resulting distribution in Earth's mantle and core provide insight into core formation processes. Experimental determination of partition coefficients allows calculations of element distributions that can be compared to accepted values of element abundances in the silicate (mantle) and metallic (core) portions of the Earth. Tungsten (W) is a moderately siderophile element and thus preferentially partitions into metal versus silicate under many planetary conditions. The partitioning behavior has been shown to vary with temperature, silicate composition, oxygen fugacity, and pressure. Most of the previous work on W partitioning has been conducted at 1-bar conditions or at relatively low pressures, i.e. <10 GPa, and in two cases at or near 20 GPa. According to those data, the stronger influences on the distribution coefficient of W are temperature, composition, and oxygen fugacity with a relatively slight influence in pressure. Predictions based on extrapolation of existing data and parameterizations suggest an increased pressured dependence on metal/ silicate partitioning of W at higher pressures 5. However, the dependence on pressure is not as well constrained as T, fO2, and silicate composition. This poses a problem because proposed equilibration pressures for core formation range from 27 to 50 GPa, falling well outside the experimental range, therefore requiring exptrapolation of a parametereized model. Higher pressure data are needed to improve our understanding of W partitioning at these more extreme conditions.

Mathematical Modeling of the Dynamics of Shoot-Root Interactions and Resource Partitioning in Plant Growth.

PubMed

Feller, Chrystel; Favre, Patrick; Janka, Ales; Zeeman, Samuel C; Gabriel, Jean-Pierre; Reinhardt, Didier

2015-01-01

Plants are highly plastic in their potential to adapt to changing environmental conditions. For example, they can selectively promote the relative growth of the root and the shoot in response to limiting supply of mineral nutrients and light, respectively, a phenomenon that is referred to as balanced growth or functional equilibrium. To gain insight into the regulatory network that controls this phenomenon, we took a systems biology approach that combines experimental work with mathematical modeling. We developed a mathematical model representing the activities of the root (nutrient and water uptake) and the shoot (photosynthesis), and their interactions through the exchange of the substrates sugar and phosphate (Pi). The model has been calibrated and validated with two independent experimental data sets obtained with Petunia hybrida. It involves a realistic environment with a day-and-night cycle, which necessitated the introduction of a transitory carbohydrate storage pool and an endogenous clock for coordination of metabolism with the environment. Our main goal was to grasp the dynamic adaptation of shoot:root ratio as a result of changes in light and Pi supply. The results of our study are in agreement with balanced growth hypothesis, suggesting that plants maintain a functional equilibrium between shoot and root activity based on differential growth of these two compartments. Furthermore, our results indicate that resource partitioning can be understood as the emergent property of many local physiological processes in the shoot and the root without explicit partitioning functions. Based on its encouraging predictive power, the model will be further developed as a tool to analyze resource partitioning in shoot and root crops.

Aeolian Shear Stress Ratio Measurements within Mesquite-Dominated Landscapes of the Chihuahuan Desert, New Mexico, USA

NASA Technical Reports Server (NTRS)

King, James; Nickling, W. G.; Gilliles, J. A.

2006-01-01

A field study was conducted to ascertain the amount of protection that mesquite-dominated communities provide to the surface from wind erosion. The dynamics of the locally accelerated evolution of a mesquite/coppice dune landscape and the undetermined spatial dependence of potential erosion by wind from a shear stress partition model were investigated. Sediment transport and dust emission processes are governed by the amount of protection that can be provided by roughness elements. Although shear stress partition models exist that can describe this, their accuracy has only been tested against a limited dataset because instrumentation has previously been unable to provide the necessary measurements. This study combines the use of meteorological towers and surface shear stress measurements with Irwin sensors to measure the partition of shear stress in situ. The surface shear stress within preferentially aligned vegetation (within coppice dune development) exhibited highly skewed distributions, while a more homogenous surface stress was recorded at a site with less developed coppice dunes. Above the vegetation, the logarithmic velocity profile deduced roughness length (based on 10-min averages) exhibited a distinct correlation with compass direction for the site with vegetation preferentially aligned, while the site with more homogenously distributed vegetation showed very little variation in the roughness length. This distribution in roughness length within an area, defines a distribution of a resolved shear stress partitioning model based on these measurements, ultimately providing potential closure to a previously uncorrelated model parameter.

Aeolian shear stress ratio measurements within mesquite-dominated landscapes of the Chihuahuan Desert, New Mexico, USA

NASA Astrophysics Data System (ADS)

King, James; Nickling, W. G.; Gillies, J. A.

2006-12-01

A field study was conducted to ascertain the amount of protection that mesquite-dominated communities provide to the surface from wind erosion. The dynamics of the locally accelerated evolution of a mesquite/coppice dune landscape and the undetermined spatial dependence of potential erosion by wind from a shear stress partition model were investigated. Sediment transport and dust emission processes are governed by the amount of protection that can be provided by roughness elements. Although shear stress partition models exist that can describe this, their accuracy has only been tested against a limited dataset because instrumentation has previously been unable to provide the necessary measurements. This study combines the use of meteorological towers and surface shear stress measurements with Irwin sensors to measure the partition of shear stress in situ. The surface shear stress within preferentially aligned vegetation (within coppice dune development) exhibited highly skewed distributions, while a more homogenous surface stress was recorded at a site with less developed coppice dunes. Above the vegetation, the logarithmic velocity profile deduced roughness length (based on 10-min averages) exhibited a distinct correlation with compass direction for the site with vegetation preferentially aligned, while the site with more homogenously distributed vegetation showed very little variation in the roughness length. This distribution in roughness length within an area, defines a distribution of a resolved shear stress partitioning model based on these measurements, ultimately providing potential closure to a previously uncorrelated model parameter.

Creep-fatigue interaction at high temperature; Proceedings of the Symposium, 112th ASME Winter Annual Meeting, Atlanta, GA, Dec. 1-6, 1991

NASA Astrophysics Data System (ADS)

Haritos, George K.; Ochoa, O. O.

Various papers on creep-fatigue interaction at high temperature are presented. Individual topics addressed include: analysis of elevated temperature fatigue crack growth mechanisms in Alloy 718, physically based microcrack propagation laws for creep-fatigue-environment interaction, in situ SEM observation of short fatigue crack growth in Waspaloy at 700 C under cyclic and dwell conditions, evolution of creep-fatigue life prediction models, TMF design considerations in turbine airfoils of advanced turbine engines. Also discussed are: high temperature fatigue life prediction computer code based on the total strain version of strainrange partitioning, atomic theory of thermodynamics of internal variables, geometrically nonlinear analysis of interlaminar stresses in unsymmetrically laminated plates subjected to uniform thermal loading, experimental investigation of creep crack tip deformation using moire interferometry. (For individual items see A93-31336 to A93-31344)

Combinatorial Algorithms to Enable Computational Science and Engineering: Work from the CSCAPES Institute

DOE Office of Scientific and Technical Information (OSTI.GOV)

Boman, Erik G.; Catalyurek, Umit V.; Chevalier, Cedric

2015-01-16

This final progress report summarizes the work accomplished at the Combinatorial Scientific Computing and Petascale Simulations Institute. We developed Zoltan, a parallel mesh partitioning library that made use of accurate hypergraph models to provide load balancing in mesh-based computations. We developed several graph coloring algorithms for computing Jacobian and Hessian matrices and organized them into a software package called ColPack. We developed parallel algorithms for graph coloring and graph matching problems, and also designed multi-scale graph algorithms. Three PhD students graduated, six more are continuing their PhD studies, and four postdoctoral scholars were advised. Six of these students and Fellowsmore » have joined DOE Labs (Sandia, Berkeley), as staff scientists or as postdoctoral scientists. We also organized the SIAM Workshop on Combinatorial Scientific Computing (CSC) in 2007, 2009, and 2011 to continue to foster the CSC community.« less

The mechanochemistry of copper reports on the directionality of unfolding in model cupredoxin proteins

NASA Astrophysics Data System (ADS)

Beedle, Amy E. M.; Lezamiz, Ainhoa; Stirnemann, Guillaume; Garcia-Manyes, Sergi

2015-08-01

Understanding the directionality and sequence of protein unfolding is crucial to elucidate the underlying folding free energy landscape. An extra layer of complexity is added in metalloproteins, where a metal cofactor participates in the correct, functional fold of the protein. However, the precise mechanisms by which organometallic interactions are dynamically broken and reformed on (un)folding are largely unknown. Here we use single molecule force spectroscopy AFM combined with protein engineering and MD simulations to study the individual unfolding pathways of the blue-copper proteins azurin and plastocyanin. Using the nanomechanical properties of the native copper centre as a structurally embedded molecular reporter, we demonstrate that both proteins unfold via two independent, competing pathways. Our results provide experimental evidence of a novel kinetic partitioning scenario whereby the protein can stochastically unfold through two distinct main transition states placed at the N and C termini that dictate the direction in which unfolding occurs.

Predicting cannabis abuse screening test (CAST) scores: a recursive partitioning analysis using survey data from Czech Republic, Italy, the Netherlands and Sweden.

PubMed

Blankers, Matthijs; Frijns, Tom; Belackova, Vendula; Rossi, Carla; Svensson, Bengt; Trautmann, Franz; van Laar, Margriet

2014-01-01

Cannabis is Europe's most commonly used illicit drug. Some users do not develop dependence or other problems, whereas others do. Many factors are associated with the occurrence of cannabis-related disorders. This makes it difficult to identify key risk factors and markers to profile at-risk cannabis users using traditional hypothesis-driven approaches. Therefore, the use of a data-mining technique called binary recursive partitioning is demonstrated in this study by creating a classification tree to profile at-risk users. 59 variables on cannabis use and drug market experiences were extracted from an internet-based survey dataset collected in four European countries (Czech Republic, Italy, Netherlands and Sweden), n = 2617. These 59 potential predictors of problematic cannabis use were used to partition individual respondents into subgroups with low and high risk of having a cannabis use disorder, based on their responses on the Cannabis Abuse Screening Test. Both a generic model for the four countries combined and four country-specific models were constructed. Of the 59 variables included in the first analysis step, only three variables were required to construct a generic partitioning model to classify high risk cannabis users with 65-73% accuracy. Based on the generic model for the four countries combined, the highest risk for cannabis use disorder is seen in participants reporting a cannabis use on more than 200 days in the last 12 months. In comparison to the generic model, the country-specific models led to modest, non-significant improvements in classification accuracy, with an exception for Italy (p = 0.01). Using recursive partitioning, it is feasible to construct classification trees based on only a few variables with acceptable performance to classify cannabis users into groups with low or high risk of meeting criteria for cannabis use disorder. The number of cannabis use days in the last 12 months is the most relevant variable. The identified variables may be considered for use in future screeners for cannabis use disorders.

Coupling of organic and inorganic aerosol systems and the effect on gas–particle partitioning in the southeastern US

PubMed Central

Pye, Havala O. T.; Zuend, Andreas; Fry, Juliane L.; Isaacman-VanWertz, Gabriel; Capps, Shannon L.; Appel, K. Wyat; Foroutan, Hosein; Xu, Lu; Ng, Nga L.; Goldstein, Allen H.

2018-01-01

Several models were used to describe the partitioning of ammonia, water, and organic compounds between the gas and particle phases for conditions in the southeastern US during summer 2013. Existing equilibrium models and frameworks were found to be sufficient, although additional improvements in terms of estimating pure-species vapor pressures are needed. Thermodynamic model predictions were consistent, to first order, with a molar ratio of ammonium to sulfate of approximately 1.6 to 1.8 (ratio of ammonium to 2× sulfate, RN/2S ≈ 0.8 to 0.9) with approximately 70% of total ammonia and ammonium (NHx) in the particle. Southeastern Aerosol Research and Characterization Network (SEARCH) gas and aerosol and Southern Oxidant and Aerosol Study (SOAS) Monitor for AeRosols and Gases in Ambient air (MARGA) aerosol measurements were consistent with these conditions. CMAQv5.2 regional chemical transport model predictions did not reflect these conditions due to a factor of 3 overestimate of the nonvolatile cations. In addition, gas-phase ammonia was overestimated in the CMAQ model leading to an even lower fraction of total ammonia in the particle. Chemical Speciation Network (CSN) and aerosol mass spectrometer (AMS) measurements indicated less ammonium per sulfate than SEARCH and MARGA measurements and were inconsistent with thermodynamic model predictions. Organic compounds were predicted to be present to some extent in the same phase as inorganic constituents, modifying their activity and resulting in a decrease in [H+]air (H+ in μgm−3 air), increase in ammonia partitioning to the gas phase, and increase in pH compared to complete organic vs. inorganic liquid–liquid phase separation. In addition, accounting for nonideal mixing modified the pH such that a fully interactive inorganic–organic system had a pH roughly 0.7 units higher than predicted using traditional methods (pH = 1.5 vs. 0.7). Particle-phase interactions of organic and inorganic compounds were found to increase partitioning towards the particle phase (vs. gas phase) for highly oxygenated (O : C≥0.6) compounds including several isoprene-derived tracers as well as levoglu-cosan but decrease particle-phase partitioning for low O: C, monoterpene-derived species.

Coupling of organic and inorganic aerosol systems and the effect on gas-particle partitioning in the southeastern US

NASA Astrophysics Data System (ADS)

Pye, Havala O. T.; Zuend, Andreas; Fry, Juliane L.; Isaacman-VanWertz, Gabriel; Capps, Shannon L.; Wyat Appel, K.; Foroutan, Hosein; Xu, Lu; Ng, Nga L.; Goldstein, Allen H.

2018-01-01

Several models were used to describe the partitioning of ammonia, water, and organic compounds between the gas and particle phases for conditions in the southeastern US during summer 2013. Existing equilibrium models and frameworks were found to be sufficient, although additional improvements in terms of estimating pure-species vapor pressures are needed. Thermodynamic model predictions were consistent, to first order, with a molar ratio of ammonium to sulfate of approximately 1.6 to 1.8 (ratio of ammonium to 2 × sulfate, RN/2S ≈ 0.8 to 0.9) with approximately 70 % of total ammonia and ammonium (NHx) in the particle. Southeastern Aerosol Research and Characterization Network (SEARCH) gas and aerosol and Southern Oxidant and Aerosol Study (SOAS) Monitor for AeRosols and Gases in Ambient air (MARGA) aerosol measurements were consistent with these conditions. CMAQv5.2 regional chemical transport model predictions did not reflect these conditions due to a factor of 3 overestimate of the nonvolatile cations. In addition, gas-phase ammonia was overestimated in the CMAQ model leading to an even lower fraction of total ammonia in the particle. Chemical Speciation Network (CSN) and aerosol mass spectrometer (AMS) measurements indicated less ammonium per sulfate than SEARCH and MARGA measurements and were inconsistent with thermodynamic model predictions. Organic compounds were predicted to be present to some extent in the same phase as inorganic constituents, modifying their activity and resulting in a decrease in [H+]air (H+ in µg m-3 air), increase in ammonia partitioning to the gas phase, and increase in pH compared to complete organic vs. inorganic liquid-liquid phase separation. In addition, accounting for nonideal mixing modified the pH such that a fully interactive inorganic-organic system had a pH roughly 0.7 units higher than predicted using traditional methods (pH = 1.5 vs. 0.7). Particle-phase interactions of organic and inorganic compounds were found to increase partitioning towards the particle phase (vs. gas phase) for highly oxygenated (O : C ≥ 0.6) compounds including several isoprene-derived tracers as well as levoglucosan but decrease particle-phase partitioning for low O : C, monoterpene-derived species.

Evolving bipartite authentication graph partitions

DOE PAGES

Pope, Aaron Scott; Tauritz, Daniel Remy; Kent, Alexander D.

2017-01-16

As large scale enterprise computer networks become more ubiquitous, finding the appropriate balance between user convenience and user access control is an increasingly challenging proposition. Suboptimal partitioning of users’ access and available services contributes to the vulnerability of enterprise networks. Previous edge-cut partitioning methods unduly restrict users’ access to network resources. This paper introduces a novel method of network partitioning superior to the current state-of-the-art which minimizes user impact by providing alternate avenues for access that reduce vulnerability. Networks are modeled as bipartite authentication access graphs and a multi-objective evolutionary algorithm is used to simultaneously minimize the size of largemore » connected components while minimizing overall restrictions on network users. Lastly, results are presented on a real world data set that demonstrate the effectiveness of the introduced method compared to previous naive methods.« less

Effect of demulsifier partitioning on the destabilization of water-in-oil emulsions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, Y.H.; Wasan, D.T.

1996-04-01

The factors affecting the demulsification and interfacial behavior of water-in-oil emulsions in the presence of oil-soluble demulsifiers were investigated. Using both model water-in-oil and water-in-crude oil emulsion systems with demulsifiers with different chemical structures, the effects of demulsifier partitioning on the interfacial and film rheological properties were studied. The experimental results were compared and related with the demulsifier performance. There is a one-to-one correlation between the performance of demulsifier and the interfacial activity of the partitioned demulsifier; the partitioned demulsifier components exhibit an increase in static and dynamic interfacial activity, low dynamic interfacial and film tension, and a low filmmore » dilational modulus with a high adsorption rate - low interfacial tension gradient (Marangoni-Gibbs stabilizing effect) and have excellent demulsification performance.« less

Evolving bipartite authentication graph partitions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pope, Aaron Scott; Tauritz, Daniel Remy; Kent, Alexander D.

As large scale enterprise computer networks become more ubiquitous, finding the appropriate balance between user convenience and user access control is an increasingly challenging proposition. Suboptimal partitioning of users’ access and available services contributes to the vulnerability of enterprise networks. Previous edge-cut partitioning methods unduly restrict users’ access to network resources. This paper introduces a novel method of network partitioning superior to the current state-of-the-art which minimizes user impact by providing alternate avenues for access that reduce vulnerability. Networks are modeled as bipartite authentication access graphs and a multi-objective evolutionary algorithm is used to simultaneously minimize the size of largemore » connected components while minimizing overall restrictions on network users. Lastly, results are presented on a real world data set that demonstrate the effectiveness of the introduced method compared to previous naive methods.« less

Bioconcentration of gaseous organic chemicals in plant leaves: Comparison of experimental data with model predictions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Polder, M.D.; Hulzebos, E.M.; Jager, D.T.

1998-01-01

This literature study is performed to support the implementation of two models in a risk assessment system for the evaluation of chemicals and their risk for human health and the environment. One of the exposure pathways for humans and cattle is the uptake of chemicals by plants. In this risk assessment system the transfer of gaseous organic substances from air to plants modeled by Riederer is included. A similar model with a more refined approach, including dilution by growth, is proposed by Trapp and Matthies, which was implemented in the European version of this risk assessment system (EUSES). In thismore » study both models are evaluated by comparison with experimental data on leaf/air partition coefficients found in the literature. For herbaceous plants both models give good estimations for the leaf/air partition coefficient up to 10{sup 7}, with deviations for most substances within a factor of five. For the azalea and spruce group the fit between experimental BCF values and the calculated model values is less adequate. For substances for which Riederer estimates a leaf/air partition coefficient above 10{sup 7}, the approach of Trapp and Matthies seems more adequate; however, few data were available.« less

Solvation free energies and partition coefficients with the coarse-grained and hybrid all-atom/coarse-grained MARTINI models.

PubMed

Genheden, Samuel

2017-10-01

We present the estimation of solvation free energies of small solutes in water, n-octanol and hexane using molecular dynamics simulations with two MARTINI models at different resolutions, viz. the coarse-grained (CG) and the hybrid all-atom/coarse-grained (AA/CG) models. From these estimates, we also calculate the water/hexane and water/octanol partition coefficients. More than 150 small, organic molecules were selected from the Minnesota solvation database and parameterized in a semi-automatic fashion. Using either the CG or hybrid AA/CG models, we find considerable deviations between the estimated and experimental solvation free energies in all solvents with mean absolute deviations larger than 10 kJ/mol, although the correlation coefficient is between 0.55 and 0.75 and significant. There is also no difference between the results when using the non-polarizable and polarizable water model, although we identify some improvements when using the polarizable model with the AA/CG solutes. In contrast to the estimated solvation energies, the estimated partition coefficients are generally excellent with both the CG and hybrid AA/CG models, giving mean absolute deviations between 0.67 and 0.90 log units and correlation coefficients larger than 0.85. We analyze the error distribution further and suggest avenues for improvements.

Solvation free energies and partition coefficients with the coarse-grained and hybrid all-atom/coarse-grained MARTINI models

NASA Astrophysics Data System (ADS)

Genheden, Samuel

2017-10-01

We present the estimation of solvation free energies of small solutes in water, n-octanol and hexane using molecular dynamics simulations with two MARTINI models at different resolutions, viz. the coarse-grained (CG) and the hybrid all-atom/coarse-grained (AA/CG) models. From these estimates, we also calculate the water/hexane and water/octanol partition coefficients. More than 150 small, organic molecules were selected from the Minnesota solvation database and parameterized in a semi-automatic fashion. Using either the CG or hybrid AA/CG models, we find considerable deviations between the estimated and experimental solvation free energies in all solvents with mean absolute deviations larger than 10 kJ/mol, although the correlation coefficient is between 0.55 and 0.75 and significant. There is also no difference between the results when using the non-polarizable and polarizable water model, although we identify some improvements when using the polarizable model with the AA/CG solutes. In contrast to the estimated solvation energies, the estimated partition coefficients are generally excellent with both the CG and hybrid AA/CG models, giving mean absolute deviations between 0.67 and 0.90 log units and correlation coefficients larger than 0.85. We analyze the error distribution further and suggest avenues for improvements.

Comparison of prediction methods for octanol-air partition coefficients of diverse organic compounds.

PubMed

Fu, Zhiqiang; Chen, Jingwen; Li, Xuehua; Wang, Ya'nan; Yu, Haiying

2016-04-01

The octanol-air partition coefficient (KOA) is needed for assessing multimedia transport and bioaccumulability of organic chemicals in the environment. As experimental determination of KOA for various chemicals is costly and laborious, development of KOA estimation methods is necessary. We investigated three methods for KOA prediction, conventional quantitative structure-activity relationship (QSAR) models based on molecular structural descriptors, group contribution models based on atom-centered fragments, and a novel model that predicts KOA via solvation free energy from air to octanol phase (ΔGO(0)), with a collection of 939 experimental KOA values for 379 compounds at different temperatures (263.15-323.15 K) as validation or training sets. The developed models were evaluated with the OECD guidelines on QSAR models validation and applicability domain (AD) description. Results showed that although the ΔGO(0) model is theoretically sound and has a broad AD, the prediction accuracy of the model is the poorest. The QSAR models perform better than the group contribution models, and have similar predictability and accuracy with the conventional method that estimates KOA from the octanol-water partition coefficient and Henry's law constant. One QSAR model, which can predict KOA at different temperatures, was recommended for application as to assess the long-range transport potential of chemicals. Copyright © 2016 Elsevier Ltd. All rights reserved.

Quantum chemical calculations to determine partitioning coefficients for HgCl2 on iron-oxide aerosols.

PubMed

Tacey, Sean A; Xu, Lang; Szilvási, Tibor; Schauer, James J; Mavrikakis, Manos

2018-04-30

Gas-to-particle phase partitioning controls the pathways for oxidized mercury deposition from the atmosphere to the Earth's surface. The propensity of oxidized mercury species to transition between these two phases is described by the partitioning coefficient (K p ). Experimental measurements of K p values for HgCl 2 in the presence of atmospheric aerosols are difficult and time-consuming. Quantum chemical calculations, therefore, offer a promising opportunity to efficiently estimate partitioning coefficients for HgCl 2 on relevant aerosols. In this study, density functional theory (DFT) calculations are used to predict K p values for HgCl 2 on relevant iron-oxide surfaces. The model is first verified using a NaCl(100) surface, showing good agreement between the calculated (2.8) and experimental (29-43) dimensionless partitioning coefficients at room temperature. Then, the methodology is applied to six atmospherically relevant terminations of α-Fe 2 O 3 (0001): OH-Fe-R, (OH) 3 -Fe-R, (OH) 3 -R, O-Fe-R, Fe-O 3 -R, and O 3 -R (where R denotes bulk ordering). The OH-Fe-R termination is predicted to be the most stable under typical atmospheric conditions, and on this surface termination, a dimensionless HgCl 2 K p value of 5.2 × 10 3 at 295 K indicates a strong preference for the particle phase. This work demonstrates DFT as a promising approach to obtain partitioning coefficients, which can lead to improved models for the transport of mercury, as well as for other atmospheric pollutant species, through and between the anthroposphere and troposphere. Copyright © 2018 Elsevier B.V. All rights reserved.

Antinociceptive effect in mice of a hydroalcoholic extract of Neurolaena lobata (L.) R. Br. and its organic fractions.

PubMed

Gracioso, J S; Paulo, M Q; Hiruma Lima, C A; Souza Brito, A R

1998-12-01

An infusion of the aerial parts of Neurolaena lobata (L.) R. Br. (Compositae-Asteraceae) is used in Caribbean folk medicine to treat several kinds of pain. In this investigation we studied the acute oral toxicity of the hydroalcoholic extract of the plant and the antinociceptive effect of the extract and of its hexane- and chloroform-partitioned fractions, given orally, in nociception and inflammatory models in mice. No signs of toxicity were observed for oral doses up to 5000 mg kg(-1) in mice. Morphine hydrochloride (100 mg kg(-1)), dipyrone sodium (200 mg kg(-1)), the hydroalcoholic extract (1000 mg kg(-1)), and its chloroform- and hexane-partitioned fractions (100 mg kg(-1)) significantly inhibited acetic acid-induced abdominal constriction in mice (100, 95, 47, 62 and 60% inhibition, respectively when compared with the negative control). In the hot-plate test in mice, morphine hydrochloride, the chloroform- and hexane-partitioned fractions, but not the hydroalcoholic extract, resulted in a significant latency increase in all observation times. In the acetic acid-induced abdominal constriction in mice, pretreatment of the animals with naloxone significantly reversed the analgesic effect of morphine, but not that of the hydroalcoholic extract or of its hexane- and chloroform-partitioned fractions. Finally, administration of the hexane- and chloroform-partitioned fractions (100 mg kg(-1)) had a significant anti-oedematogenic effect on carrageenan-induced oedema in mice. These data show that the hydroalcoholic extract of N. lobata and, in particular, its partitioned fractions have significant analgesic properties when assessed through these pain models. Their antinociceptive effect might be the result of interference with the inflammatory process.

Manual hierarchical clustering of regional geochemical data using a Bayesian finite mixture model

USGS Publications Warehouse

Ellefsen, Karl J.; Smith, David

2016-01-01

Interpretation of regional scale, multivariate geochemical data is aided by a statistical technique called “clustering.” We investigate a particular clustering procedure by applying it to geochemical data collected in the State of Colorado, United States of America. The clustering procedure partitions the field samples for the entire survey area into two clusters. The field samples in each cluster are partitioned again to create two subclusters, and so on. This manual procedure generates a hierarchy of clusters, and the different levels of the hierarchy show geochemical and geological processes occurring at different spatial scales. Although there are many different clustering methods, we use Bayesian finite mixture modeling with two probability distributions, which yields two clusters. The model parameters are estimated with Hamiltonian Monte Carlo sampling of the posterior probability density function, which usually has multiple modes. Each mode has its own set of model parameters; each set is checked to ensure that it is consistent both with the data and with independent geologic knowledge. The set of model parameters that is most consistent with the independent geologic knowledge is selected for detailed interpretation and partitioning of the field samples.

Development and evaluation of predictive model for bovine serum albumin-water partition coefficients of neutral organic chemicals.

PubMed

Ma, Guangcai; Yuan, Quan; Yu, Haiying; Lin, Hongjun; Chen, Jianrong; Hong, Huachang

2017-04-01

The binding of organic chemicals to serum albumin can significantly reduce their unbound concentration in blood and affect their biological reactions. In this study, we developed a new QSAR model for bovine serum albumin (BSA) - water partition coefficients (K BSA/W ) of neutral organic chemicals with large structural variance, logK BSA/W values covering 3.5 orders of magnitude (1.19-4.76). All chemical geometries were optimized by semi-empirical PM6 algorithm. Several quantum chemical parameters that reflect various intermolecular interactions as well as hydrophobicity were selected to develop QSAR model. The result indicates the regression model derived from logK ow , the most positive net atomic charges on an atom, Connolly solvent excluded volume, polarizability, and Abraham acidity could explain the partitioning mechanism of organic chemicals between BSA and water. The simulated external validation and cross validation verifies the developed model has good statistical robustness and predictive ability, thus can be used to estimate the logK BSA/W values for chemicals in application domain, accordingly to provide basic data for the toxicity assessment of the chemicals. Copyright © 2016 Elsevier Inc. All rights reserved.

Neuromuscular partitioning in the extensor carpi radialis longus and brevis based on intramuscular nerve distribution patterns: A three-dimensional modeling study.

PubMed

Ravichandiran, Mayoorendra; Ravichandiran, Nisanthini; Ravichandiran, Kajeandra; McKee, Nancy H; Richardson, Denyse; Oliver, Michele; Agur, Anne M

2012-04-01

Differential activation of specific regions within a skeletal muscle has been linked to the presence of neuromuscular compartments. However, few studies have investigated the extra- or intramuscular innervation throughout the muscle volume of extensor carpi radialis longus (ECRL) and brevis (ECRB). The aim of this study was to determine the presence of neuromuscular partitions in ECRL and ECRB based on the extra- and intramuscular innervation using three-dimensional modeling. The extra- and intramuscular nerve distribution was digitized and reconstructed in 3D in all the muscle volumes using Autodesk Maya in seven formalin embalmed cadaveric specimens (mean age, 75.7 ± 15.2 years). The intramuscular nerve distribution was modeled in all the muscle volumes. ECRL was found to have two neuromuscular compartments, superficial and deep. One branch from the radial nerve proper was found to innervate ECRL. This branch was divided into anterior and posterior branches to the superficial and deep compartments, respectively. Five innervation patterns were identified in ECRB with partitioning of the muscle belly into two, three, or four compartments, in a proximal to distal direction depending on the number of nerve branches entering the muscle belly. The ECRL and ECRB both demonstrated neuromuscular compartmentalization based on intramuscular innervation. According to the partitioning hypothesis, a muscle may be differentially activated depending on the required function of the muscle, thus allowing multifunctional muscles to contribute to a variety of movements. Therefore, the increased number of neuromuscular partitions in ECRB when compared with ECRL could be due to the need for more differential recruitment in the ECRB depending on force requirements. Copyright © 2011 Wiley Periodicals, Inc.

Partitioning net ecosystem carbon exchange into net assimilation and respiration using 13CO2 measurements: A cost-effective sampling strategy

NASA Astrophysics Data System (ADS)

OgéE, J.; Peylin, P.; Ciais, P.; Bariac, T.; Brunet, Y.; Berbigier, P.; Roche, C.; Richard, P.; Bardoux, G.; Bonnefond, J.-M.

2003-06-01

The current emphasis on global climate studies has led the scientific community to set up a number of sites for measuring the long-term biosphere-atmosphere net CO2 exchange (net ecosystem exchange, NEE). Partitioning this flux into its elementary components, net assimilation (FA), and respiration (FR), remains necessary in order to get a better understanding of biosphere functioning and design better surface exchange models. Noting that FR and FA have different isotopic signatures, we evaluate the potential of isotopic 13CO2 measurements in the air (combined with CO2 flux and concentration measurements) to partition NEE into FR and FA on a routine basis. The study is conducted at a temperate coniferous forest where intensive isotopic measurements in air, soil, and biomass were performed in summer 1997. The multilayer soil-vegetation-atmosphere transfer model MuSICA is adapted to compute 13CO2 flux and concentration profiles. Using MuSICA as a "perfect" simulator and taking advantage of the very dense spatiotemporal resolution of the isotopic data set (341 flasks over a 24-hour period) enable us to test each hypothesis and estimate the performance of the method. The partitioning works better in midafternoon when isotopic disequilibrium is strong. With only 15 flasks, i.e., two 13CO2 nighttime profiles (to estimate the isotopic signature of FR) and five daytime measurements (to perform the partitioning) we get mean daily estimates of FR and FA that agree with the model within 15-20%. However, knowledge of the mesophyll conductance seems crucial and may be a limitation to the method.

Mantle Mineral/Silicate Melt Partitioning

NASA Astrophysics Data System (ADS)

McFarlane, E. A.; Drake, M. J.

1992-07-01

Introduction: The partitioning of elements among mantle phases and silicate melts is of interest in unraveling the early thermal history of the Earth. It has been proposed that the elevated Mg/Si ratio of the upper mantle of the Earth is a consequence of the flotation of olivine into the upper mantle (Agee and Walker, 1988). Agee and Walker (1988) have generated a model via mass balance by assuming average mineral compositions to generate upper mantle peridotite. This model determines that upper mantle peridotite could result from the addition of 32.7% olivine and 0.9% majorite garnet into the upper mantle, and subtraction of 27.6% perovskite from the upper mantle (Agee and Walker, 1988). The present contribution uses experimental data to examine the consequences of such multiple phase fractionations enabling an independent evaluation of the above mentioned model. Here we use Mg-perovskite/melt partition coefficients from both a synthetic and a natural system (KLB-1) obtained from this laboratory. Also used are partition coefficient values for majorite garnet/melt, beta spinel/melt and olivine/melt partitioning (McFarlane et al., 1991b; McFarlane et al., 1992). Multiple phase fractionations are examined using the equilibrium crystallization equation and partition coefficient values. The mineral proportions determined by Agee and Walker (1988) are converted into weight fractions and used to compute a bulk partition coefficient value. Discussion: There has been a significant debate concerning whether measured values of trace element partition coefficients permit large-scale fractionation of liquidus phases from an early terrestrial magma ocean (Kato et al., 1988a,b; Walker and Agee, 1989; Drake, 1989; Drake et al., 1991; McFarlane et al., 1990, 1991). It should be noted that it is unclear which, if any, numerical values of partition coefficients are appropriate for examining this question, and certainly the assumptions for the current model must be more fully examined. However, our preliminary calculations do not appear to be consistent with large scale fractionation of phases in the proportions postulated from an early ocean, because approximately chondritic ratios and abundances of refractory lithophile elements inferred for the primitive upper mantle of the Earth would not be preserved. References: Agee, C.B. and Walker, D. (1988) Earth. Planet. Sci. Lett. 90, 144-156. Drake, M.J. (1989) Z. Naturforsch., 44a, 883-890. Drake, M.J. et al. (1991) Magma Oceans Workshop. Drake, M.J. et al. (1989) Geochim. Cosmochim. Acta, 53, 2101-2111. Kato, T. et al. (1988a) Earth. Planet. Sci. Lett. 89, 123-145. Kato, T. et al. (1988b) Earth. Planet. Sci. Lett. 90, 65-68. McFarlane, E.A. et al. (1990) Lunar and Planetary Science 21, 759-760. McFarlane, E.A. et al. (199la) Magma Oceans Workshop. McFarlane, E.A. et al. (199lb) Lunar and Planetary Science 22, 875-876. McFarlane, E.A. et al. (1992) Lunar and Planetary Science 23, 883-884. Walker, D. and Agee, C.B. (1989) Earth. Planet. Sci. Lett. 96, 49-60.

Modeling Degradation Product Partitioning in Chlorinated-DNAPL Source Zones

NASA Astrophysics Data System (ADS)

Boroumand, A.; Ramsburg, A.; Christ, J.; Abriola, L.

2009-12-01

Metabolic reductive dechlorination degrades aqueous phase contaminant concentrations, increasing the driving force for DNAPL dissolution. Results from laboratory and field investigations suggest that accumulation of cis-dichloroethene (cis-DCE) and vinyl chloride (VC) may occur within DNAPL source zones. The lack of (or slow) degradation of cis-DCE and VC within bioactive DNAPL source zones may result in these dechlorination products becoming distributed among the solid, aqueous, and organic phases. Partitioning of cis-DCE and VC into the organic phase may reduce aqueous phase concentrations of these contaminants and result in the enrichment of these dechlorination products within the non-aqueous phase. Enrichment of degradation products within DNAPL may reduce some of the advantages associated with the application of bioremediation in DNAPL source zones. Thus, it is important to quantify how partitioning (between the aqueous and organic phases) influences the transport of cis-DCE and VC within bioactive DNAPL source zones. In this work, abiotic two-phase (PCE-water) one-dimensional column experiments are modeled using analytical and numerical methods to examine the rate of partitioning and the capacity of PCE-DNAPL to reversibly sequester cis-DCE. These models consider aqueous-phase, nonaqueous phase, and aqueous plus nonaqueous phase mass transfer resistance using linear driving force and spherical diffusion expressions. Model parameters are examined and compared for different experimental conditions to evaluate the mechanisms controlling partitioning. Biot number, a dimensionless number which is an index of the ratio of the aqueous phase mass transfer rate in boundary layer to the mass transfer rate within the NAPL, is used to characterize conditions in which either or both processes are controlling. Results show that application of a single aqueous resistance is capable to capture breakthrough curves when DNAPL is distributed in porous media as low-saturation ganglia, while diffusion within the DNAPL should be considered for larger NAPL pools. These results offer important insights to the monitoring and interpretation of bioremediation strategies employed within DNAPL source zones.

Effects of polymer graft properties on protein adsorption and transport in ion exchange chromatography: a multiscale modeling study.

PubMed

Basconi, Joseph E; Carta, Giorgio; Shirts, Michael R

2015-04-14

Multiscale simulation is used to study the adsorption of lysozyme onto ion exchangers obtained by grafting charged polymers into a porous matrix, in systems with various polymer properties and strengths of electrostatic interaction. Molecular dynamics simulations show that protein partitioning into the polymer-filled pore space increases with the overall charge content of the polymers, while the diffusivity in the pore space decreases. However, the combination of greatly increased partitioning and modestly decreased diffusion results in macroscopic transport rates that increase as a function of charge content, as the large concentration driving force due to enhanced pore space partitioning outweighs the reduction in the pore space diffusivity. Matrices having greater charge associated with the grafted polymers also exhibit more diffuse intraparticle concentration profiles during transient adsorption. In systems with a high charge content per polymer and a low protein loading, the polymers preferentially partition toward the surface due to favorable interactions with the surface-bound protein. These results demonstrate the potential of multiscale modeling to illuminate qualitative trends between molecular properties and the adsorption equilibria and kinetic properties observable on macroscopic scales.

Constraining Aggregate-Scale Solar Energy Partitioning in Arctic Sea Ice Through Synthesis of Remote Sensing and Autonomous In-Situ Observations.

NASA Astrophysics Data System (ADS)

Wright, N.; Polashenski, C. M.; Deeb, E. J.; Morriss, B. F.; Song, A.; Chen, J.

2015-12-01

One of the key processes controlling sea ice mass balance in the Arctic is the partitioning of solar energy between reflection back to the atmosphere and absorption into the ice and upper ocean. We investigate the solar energy balance in the ice-ocean system using in-situ data collected from Arctic Observing Network (AON) sea ice sites and imagery from high resolution optical satellites. AON assets, including ice mass balance buoys and ice tethered profilers, monitor the storage and fluxes of heat in the ice-ocean system. High resolution satellite imagery, processed using object-based image classification techniques, allows us to quantify the evolution of surrounding ice conditions, including melt pond coverage and floe size distribution, at aggregate scale. We present results from regionally representative sites that constrain the partitioning of absorbed solar energy between ice melt and ocean storage, and quantify the strength of the ice-albedo feedback. We further demonstrate how the results can be used to validate model representations of the physical processes controlling ice-albedo feedbacks. The techniques can be extended to understand solar partitioning across the Arctic basin using additional sites and model based data integration.

Direct calculation of 1-octanol-water partition coefficients from adaptive biasing force molecular dynamics simulations.

PubMed

Bhatnagar, Navendu; Kamath, Ganesh; Chelst, Issac; Potoff, Jeffrey J

2012-07-07

The 1-octanol-water partition coefficient log K(ow) of a solute is a key parameter used in the prediction of a wide variety of complex phenomena such as drug availability and bioaccumulation potential of trace contaminants. In this work, adaptive biasing force molecular dynamics simulations are used to determine absolute free energies of hydration, solvation, and 1-octanol-water partition coefficients for n-alkanes from methane to octane. Two approaches are evaluated; the direct transfer of the solute from 1-octanol to water phase, and separate transfers of the solute from the water or 1-octanol phase to vacuum, with both methods yielding statistically indistinguishable results. Calculations performed with the TIP4P and SPC∕E water models and the TraPPE united-atom force field for n-alkanes show that the choice of water model has a negligible effect on predicted free energies of transfer and partition coefficients for n-alkanes. A comparison of calculations using wet and dry octanol phases shows that the predictions for log K(ow) using wet octanol are 0.2-0.4 log units lower than for dry octanol, although this is within the statistical uncertainty of the calculation.

Finite temperature behavior of the CPT-even and parity-even electrodynamics of the standard model extension

DOE Office of Scientific and Technical Information (OSTI.GOV)

Casana, Rodolfo; Ferreira, Manoel M. Jr; Rodrigues, Josberg S.

2009-10-15

In this work, we examine the finite temperature properties of the CPT-even and Lorentz-invariance-violating (LIV) electrodynamics of the standard model extension, represented by the term W{sub {alpha}}{sub {nu}}{sub {rho}}{sub {phi}}F{sup {alpha}}{sup {nu}}F{sup {rho}}{sup {phi}}. We begin analyzing the Hamiltonian structure following the Dirac's procedure for constrained systems and construct a well-defined and gauge invariant partition function in the functional integral formalism. Next, we specialize for the nonbirefringent coefficients of the tensor W{sub {alpha}}{sub {nu}}{sub {rho}}{sub {phi}}. In the sequel, the partition function is explicitly carried out for the parity-even sector of the tensor W{sub {alpha}}{sub {nu}}{sub {rho}}{sub {phi}}. The modifiedmore » partition function is a power of the Maxwell's partition function. It is observed that the LIV coefficients induce an anisotropy in the black body angular energy density distribution. The Planck's radiation law, however, retains its frequency dependence and the Stefan-Boltzmann law keeps the usual form, except for a change in the Stefan-Boltzmann constant by a factor containing the LIV contributions.« less

Biofiltration of Volatile Pollutants: Solubility Effects

DOE Office of Scientific and Technical Information (OSTI.GOV)

Davison, Brian H.; Barton, John W.

2001-06-15

This project investigates and collects fundamental partitioning data for a variety of sparingly soluble subsurface contaminants (e.g., TCE, etc.) between vapor, aqueous phase, and matrices containing substantial quantities of biomass and biomass components. Due to the difficulty of obtaining these measurements, environmental models have generally used solubility constants of chemicals in pure water or, in a few rare cases, simple linear models. Our prior EMSP work has shown that the presence of biological material can increase effective solubilities by an order of magnitude for sparingly soluble organics; therefore, the previous simple approaches are not valid and are extremely poor predictorsmore » of actual bio-influenced partitioning. It is likely that environmental contaminants will partition in a similar manner into high-biomass phases (e.g. biobarriers and plants) or humic soils. Biological material in the subsurface can include lipids, fatty acids, humic materials, as well a s the lumped and difficult to estimate 'biomass'. Our measurements include partition into these biological materials to allow better estimation. Fundamental data collected will be used in mathematical models predicting transport and sorption in subsurface environments, with the impacts on bioremediation being evaluated based on this new information. Our 2-D Win95/98 software program, Biofilter 1.0, developed as a part of our prior EMSP efforts for describing biofiltration processes with consideration given to both kinetic and mass transfer factors, will be extended to incorporate and use this information.« less

Biofiltration of Volatile Pollutants: Solubility Effects

DOE Office of Scientific and Technical Information (OSTI.GOV)

Davison, Brian H.; Barton, John W.

2002-06-15

This project investigates and collects fundamental partitioning data for a variety of sparingly soluble subsurface contaminants (e.g., TCE, etc.) between vapor, aqueous phase, and matrices containing substantial quantities of biomass and biomass components. Due to the difficulty of obtaining these measurements, environmental models have generally used solubility constants of chemicals in pure water or, in a few rare cases, simple linear models. Our prior EMSP work has shown that the presence of biological material can increase effective solubilities by an order of magnitude for sparingly soluble organics; therefore, the previous simple approaches are not valid and are extremely poor predictorsmore » of actual bio-influenced partitioning. It is likely that environmental contaminants will partition in a similar manner into high-biomass phases (e.g. biobarriers and plants) or humic soils. Biological material in the subsurface can include lipids, fatty acids, humic materials, as well as the lumped and difficult-to-estimate 'biomass'. Our measurements include partition into these biological materials to allow better estimation. Fundamental data collected will be used in mathematical models predicting transport and sorption in subsurface environments, with the impacts on bioremediation being evaluated based on this new information. Our 2-D Win95/98/XP software program, Biofilter 1.0, developed as a part of our prior EMSP efforts for describing biofiltration processes with consideration given to both kinetic and mass transfer factors, is being extended to incorporate and use this information.« less

Topological structures in the equities market network

PubMed Central

Leibon, Gregory; Pauls, Scott; Rockmore, Daniel; Savell, Robert

2008-01-01

We present a new method for articulating scale-dependent topological descriptions of the network structure inherent in many complex systems. The technique is based on “partition decoupled null models,” a new class of null models that incorporate the interaction of clustered partitions into a random model and generalize the Gaussian ensemble. As an application, we analyze a correlation matrix derived from 4 years of close prices of equities in the New York Stock Exchange (NYSE) and National Association of Securities Dealers Automated Quotation (NASDAQ). In this example, we expose (i) a natural structure composed of 2 interacting partitions of the market that both agrees with and generalizes standard notions of scale (e.g., sector and industry) and (ii) structure in the first partition that is a topological manifestation of a well-known pattern of capital flow called “sector rotation.” Our approach gives rise to a natural form of multiresolution analysis of the underlying time series that naturally decomposes the basic data in terms of the effects of the different scales at which it clusters. We support our conclusions and show the robustness of the technique with a successful analysis on a simulated network with an embedded topological structure. The equities market is a prototypical complex system, and we expect that our approach will be of use in understanding a broad class of complex systems in which correlation structures are resident.

Aircraft interior noise models - Sidewall trim, stiffened structures, and cabin acoustics with floor partition

NASA Technical Reports Server (NTRS)

Pope, L. D.; Wilby, E. G.; Willis, C. M.; Mayes, W. H.

1983-01-01

As part of the continuing development of an aircraft interior noise prediction model, in which a discrete modal representation and power flow analysis are used, theoretical results are considered for inclusion of sidewall trim, stiffened structures, and cabin acoustics with floor partition. For validation purposes, predictions of the noise reductions for three test articles (a bare ring-stringer stiffened cylinder, an unstiffened cylinder with floor and insulation, and a ring-stringer stiffened cylinder with floor and sidewall trim) are compared with measurements.

Sensor/Response Coordination In A Tactical Self-Protection System

NASA Astrophysics Data System (ADS)

Steinberg, Alan N.

1988-08-01

This paper describes a model for integrating information acquisition functions into a response planner within a tactical self-defense system. This model may be used in defining requirements in such applications for sensor systems and for associated processing and control functions. The goal of information acquisition in a self-defense system is generally not that of achieving the best possible estimate of the threat environment; but rather to provide resolution of that environment sufficient to support response decisions. We model the information acquisition problem as that of achieving a partition among possible world states such that the final partition maps into the system's repertoire of possible responses.

Summer-winter concentrations and gas-particle partitioning of short chain chlorinated paraffins in the atmosphere of an urban setting.

PubMed

Wang, Thanh; Han, Shanlong; Yuan, Bo; Zeng, Lixi; Li, Yingming; Wang, Yawei; Jiang, Guibin

2012-12-01

Short chain chlorinated paraffins (SCCPs) are semi-volatile chemicals that are considered persistent in the environment, potential toxic and subject to long-range transport. This study investigates the concentrations and gas-particle partitioning of SCCPs at an urban site in Beijing during summer and wintertime. The total atmospheric SCCP levels ranged 1.9-33.0 ng/m(3) during wintertime. Significantly higher levels were found during the summer (range 112-332 ng/m(3)). The average fraction of total SCCPs in the particle phase (ϕ) was 0.67 during wintertime but decreased significantly during the summer (ϕ = 0.06). The ten and eleven carbon chain homologues with five to eight chlorine atoms were the predominant SCCP formula groups in air. Significant linear correlations were found between the gas-particle partition coefficients and the predicted subcooled vapor pressures and octanol-air partition coefficients. The gas-particle partitioning of SCCPs was further investigated and compared with both the Junge-Pankow adsorption and K(oa)-based absorption models. Copyright © 2012 Elsevier Ltd. All rights reserved.

Influence of biochar on isoproturon partitioning and bioaccessibility in soil.

PubMed

Reid, B J; Pickering, F L; Freddo, A; Whelan, M J; Coulon, F

2013-10-01

The influence of biochar (5%) on the loss, partitioning and bioaccessibility of (14)C-isoproturon ((14)C-IPU) was evaluated. Results indicated that biochar had a dramatic effect upon (14)C-IPU partitioning: (14)C-IPU extractability (0.01 M CaCl2) in biochar-amended treatments was reduced to <2% while, (14)C-IPU extractability in biochar free treatments decreased with ageing from 90% to 40%. A partitioning model was constructed to derive an effective partition coefficient for biochar:water (KBW of 7.82 × 10(4) L kg(-1)). This was two orders of magnitude greater than the apparent Kfoc value of the soil organic carbon:water (631 L kg(-1)). (14)C-radiorespirometry assays indicated high competence of microorganisms to mineralise (14)C-IPU in the absence of biochar (40.3 ± 0.9%). Where biochar was present (14)C-IPU mineralisation never exceeded 2%. These results indicate reduced herbicide bioaccessibility. Increasing IPU application to ×10 its recommended dose was ineffective at redressing IPU sequestration and its low bioaccessibility. Copyright © 2013 Elsevier Ltd. All rights reserved.

Improving Effectiveness of Bioremediation at DNAPL Source Zone Sites by Applying Partitioning Electron Donors (PEDs)

DTIC Science & Technology

2014-05-01

as trichloroethene (TCE) and tetrachloroethene (PCE). EISB typically relies on the addition of electron donor formulations to enhance the rate of... value (NPV) cost when applied using passive (i.e., biostimulation) methods. Hence, the selection of electron donors has a major implication on EISB...Engineering Service Center NAVFACSW NAVFAC Southwest nBA n-Butyl acetate nBuOH n-Butanol nHEX n-Hexanol NPV net present value O&M operation and

ARACNe-AP: Gene Network Reverse Engineering through Adaptive Partitioning inference of Mutual Information. | Office of Cancer Genomics

Cancer.gov

The accurate reconstruction of gene regulatory networks from large scale molecular profile datasets represents one of the grand challenges of Systems Biology. The Algorithm for the Reconstruction of Accurate Cellular Networks (ARACNe) represents one of the most effective tools to accomplish this goal. However, the initial Fixed Bandwidth (FB) implementation is both inefficient and unable to deal with sample sets providing largely uneven coverage of the probability density space.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Choi, Jeong

The research program reported here is focused on critical issues that represent conspicuous gaps in current understanding of rapid solidification, limiting our ability to predict and control microstructural evolution (i.e. morphological dynamics and microsegregation) at high undercooling, where conditions depart significantly from local equilibrium. More specifically, through careful application of phase-field modeling, using appropriate thin-interface and anti-trapping corrections and addressing important details such as transient effects and a velocity-dependent (i.e. adaptive) numerics, the current analysis provides a reasonable simulation-based picture of non-equilibrium solute partitioning and the corresponding oscillatory dynamics associated with single-phase rapid solidification and show that this method ismore » a suitable means for a self-consistent simulation of transient behavior and operating point selection under rapid growth conditions. Moving beyond the limitations of conventional theoretical/analytical treatments of non-equilibrium solute partitioning, these results serve to substantiate recent experimental findings and analytical treatments for single-phase rapid solidification. The departure from the equilibrium solid concentration at the solid-liquid interface was often observed during rapid solidification, and the energetic associated non-equilibrium solute partitioning has been treated in detail, providing possible ranges of interface concentrations for a given growth condition. Use of these treatments for analytical description of specific single-phase dendritic and cellular operating point selection, however, requires a model for solute partitioning under a given set of growth conditions. Therefore, analytical solute trapping models which describe the chemical partitioning as a function of steady state interface velocities have been developed and widely utilized in most of the theoretical investigations of rapid solidification. However, these solute trapping models are not rigorously verified due to the difficulty in experimentally measuring under rapid growth conditions. Moreover, since these solute trapping models include kinetic parameters which are difficult to directly measure from experiments, application of the solute trapping models or the associated analytic rapid solidification model is limited. These theoretical models for steady state rapid solidification which incorporate the solute trapping models do not describe the interdependency of solute diffusion, interface kinetics, and alloy thermodynamics. The phase-field approach allows calculating, spontaneously, the non-equilibrium growth effects of alloys and the associated time-dependent growth dynamics, without making the assumptions that solute partitioning is an explicit function of velocity, as is the current convention. In the research described here, by utilizing the phase-field model in the thin-interface limit, incorporating the anti-trapping current term, more quantitatively valid interface kinetics and solute diffusion across the interface are calculated. In order to sufficiently resolve the physical length scales (i.e. interface thickness and diffusion boundary length), grid spacings are continually adjusted in calculations. The full trajectories of transient planar growth dynamics under rapid directional solidification conditions with different pulling velocities are described. As a validation of a model, the predicted steady state conditions are consistent with the analytic approach for rapid growth. It was confirmed that rapid interface dynamics exhibits the abrupt acceleration of the planar front when the effect of the non-equilibrium solute partitioning at the interface becomes signi ficant. This is consistent with the previous linear stability analysis for the non-equilibrium interface dynamics. With an appropriate growth condition, the continuous oscillation dynamics was able to be simulated using continually adjusting grid spacings. This oscillatory dynamics including instantaneous jump of interface velocities are consistent with a previous phenomenological model by and a numerical investigation, which may cause the formation of banded structures. Additionally, the selection of the steady state growth dynamics in the highly undercooled melt is demonstrated. The transition of the growth morphology, interface velocity selection, and solute trapping phenomenon with increasing melt supersaturations was described by the phase-field simulation. The tip selection for the dendritic growth was consistent with Ivantsov's function, and the non-equilibrium chemical partitioning behavior shows good qualitative agreement with the Aziz's solute trapping model even though the model parameter(V D) remains as an arbitrary constant. This work is able to show the possibility of comprehensive description of rapid alloy growth over the entire time-dependent non-equilibrium phenomenon.« less

Equilibrium partitioning of organic compounds to OASIS HLB® as a function of compound concentration, pH, temperature and salinity.

PubMed

Jeong, Yoonah; Schäffer, Andreas; Smith, Kilian

2017-05-01

Oasis hydrophilic lipophilic balance ® (Oasis HLB) is commonly employed in solid phase extraction (SPE) of environmental contaminants and within polar organic chemical integrative passive samplers (POCIS). In this study batch experiments were carried out to evaluate the relative affinity of a range of relevant organic pollutants to Oasis HLB in aqueous systems. The influence of sorbate concentration, temperature, pH, and salinity on the equilibrium sorption was investigated. Equilibrium partition ratios (K D ) of 28 compounds were determined, ranging over three orders of magnitude from 1.16 × 10 3  L/kg (atenolol) to 1.07 × 10 6  L/kg (isoproturon). The Freundlich model was able to describe the equilibrium partitioning to Oasis HLB, and an analysis of the thermodynamic parameters revealed the spontaneous and exothermic nature of the partitioning process. Ionic strength had only a minor effect on the partitioning, whereas pH had a considerable effect but only for ionizable compounds. The results show that apolar interactions between the Oasis HLB and analyte mainly determine the equilibrium partitioning. These research findings can be used to optimize the application of SPE and POCIS for analyses of environmental contaminants even in complex mixtures. Copyright © 2017 Elsevier Ltd. All rights reserved.

Determining the Metal/Silicate Partition Coefficient of Germanium: Implications for Core and Mantle Differentiation.

NASA Technical Reports Server (NTRS)

King, C.; Righter, K.; Danielson, L.; Pando, K.; Lee, C.

2010-01-01

Currently there are several hypotheses for the thermal state of the early Earth. Some hypothesize a shallow magma ocean, or deep magma ocean, or heterogeneous accretion which requires no magma ocean at all. Previous models are unable to account for Ge depletion in Earth's mantle relative to CI chondrites. In this study, the element Ge is used to observe the way siderophile elements partition into the metallic core. The purpose of this research is to provide new data for Ge and to further test these models for Earth's early stages. The partition coefficients (D(sub Ge) = c(sub metal)/c(sub silicate), where D = partition coefficient of Ge and c = concentration of Ge in the metal and silicate, respectively) of siderophile elements were studied by performing series of high pressure, high temperature experiments. They are also dependent on oxygen fugacity, and metal and silicate composition. Ge is a moderately siderophile element found in both the mantle and core, and has yet to be studied systematically at high temperatures. Moreover, previous work has been limited by the low solubility of Ge in silicate melts (less than 100 ppm and close to detection limits for electron microprobe analysis). Reported here are results from 14 experiments studying the partitioning of Ge between silicate and metallic liquids. The Ge concentrations were then analyzed using Laser Ablation Inductively Coupled Mass Spectrometry (LA-ICP-MS) which is sensitive enough to detect ppm levels of Ge in the silicate melt.

Response surface methodology optimization of partitioning of xylanase form Aspergillus Niger by metal affinity polymer-salt aqueous two-phase systems.

PubMed

Fakhari, Mohamad Ali; Rahimpour, Farshad; Taran, Mojtaba

2017-09-15

Aqueous two phase affinity partitioning system using metal ligands was applied for partitioning and purification of xylanase produced by Aspergillus Niger. To minimization the number of experiments for the design parameters and develop predictive models for optimization of the purification process, response surface methodology (RSM) with a face-centered central composite design (CCF) has been used. Polyethylene glycol (PEG) 6000 was activated using epichlorohydrin, covalently linked to iminodiacetic acid (IDA), and the specific metal ligand Cu was attached to the polyethylene glycol-iminodiacetic acid (PEG-IDA). The influence of some experimental variables such as PEG (10-18%w/w), sodium sulfate (8-12%), PEG-IDA-Cu 2+ concentration (0-50% w/w of total PEG), pH of system (4-8) and crude enzyme loading (6-18%w/w) on xylanase and total protein partitioning coefficient, enzyme yield and enzyme specific activity were systematically evaluated. Two optimal point with high enzyme partitioning factor 10.97 and yield 79.95 (including 10% PEG, 12% Na 2 SO 4 , 50% ligand, pH 8 and 6% crude enzyme loading) and high specific activity in top phase 42.21 (including 14.73% PEG, 8.02% Na 2 SO 4 , 28.43% ligand, pH 7.7 and 6.08% crude enzyme loading) were attained. The adequacy of the RSM models was verified by a good agreement between experimental and predicted results. Copyright © 2017 Elsevier B.V. All rights reserved.

Fuzzy time series forecasting model with natural partitioning length approach for predicting the unemployment rate under different degree of confidence

NASA Astrophysics Data System (ADS)

Ramli, Nazirah; Mutalib, Siti Musleha Ab; Mohamad, Daud

2017-08-01

Fuzzy time series forecasting model has been proposed since 1993 to cater for data in linguistic values. Many improvement and modification have been made to the model such as enhancement on the length of interval and types of fuzzy logical relation. However, most of the improvement models represent the linguistic term in the form of discrete fuzzy sets. In this paper, fuzzy time series model with data in the form of trapezoidal fuzzy numbers and natural partitioning length approach is introduced for predicting the unemployment rate. Two types of fuzzy relations are used in this study which are first order and second order fuzzy relation. This proposed model can produce the forecasted values under different degree of confidence.

Evaluation of Cyclic Behavior of Aircraft Turbine Disk Alloys

NASA Technical Reports Server (NTRS)

Shahani, V.; Popp, H. G.

1978-01-01

An evaluation of the cyclic behavior of three aircraft engine turbine disk materials was conducted to compare their relative crack initiation and crack propagation resistance. The disk alloys investigated were Inconel 718, hot isostatically pressed and forged powder metallurgy Rene '95, and as-hot-isostatically pressed Rene '95. The objective was to compare the hot isostatically pressed powder metallurgy alloy forms with conventionally processed superalloys as represented by Inconel 718. Cyclic behavior was evaluated at 650 C both under continuously cycling and a fifteen minute tensile hold time cycle to simulate engine conditions. Analysis of the test data were made to evaluate the strain range partitioning and energy exhaustion concepts for predicting hold time effects on low cycle fatigue.

Three-Dimensional Accuracy of Facial Scan for Facial Deformities in Clinics: A New Evaluation Method for Facial Scanner Accuracy.

PubMed

Zhao, Yi-Jiao; Xiong, Yu-Xue; Wang, Yong

2017-01-01

In this study, the practical accuracy (PA) of optical facial scanners for facial deformity patients in oral clinic was evaluated. Ten patients with a variety of facial deformities from oral clinical were included in the study. For each patient, a three-dimensional (3D) face model was acquired, via a high-accuracy industrial "line-laser" scanner (Faro), as the reference model and two test models were obtained, via a "stereophotography" (3dMD) and a "structured light" facial scanner (FaceScan) separately. Registration based on the iterative closest point (ICP) algorithm was executed to overlap the test models to reference models, and "3D error" as a new measurement indicator calculated by reverse engineering software (Geomagic Studio) was used to evaluate the 3D global and partial (upper, middle, and lower parts of face) PA of each facial scanner. The respective 3D accuracy of stereophotography and structured light facial scanners obtained for facial deformities was 0.58±0.11 mm and 0.57±0.07 mm. The 3D accuracy of different facial partitions was inconsistent; the middle face had the best performance. Although the PA of two facial scanners was lower than their nominal accuracy (NA), they all met the requirement for oral clinic use.

Spectral partitioning in equitable graphs.

PubMed

Barucca, Paolo

2017-06-01

Graph partitioning problems emerge in a wide variety of complex systems, ranging from biology to finance, but can be rigorously analyzed and solved only for a few graph ensembles. Here, an ensemble of equitable graphs, i.e., random graphs with a block-regular structure, is studied, for which analytical results can be obtained. In particular, the spectral density of this ensemble is computed exactly for a modular and bipartite structure. Kesten-McKay's law for random regular graphs is found analytically to apply also for modular and bipartite structures when blocks are homogeneous. An exact solution to graph partitioning for two equal-sized communities is proposed and verified numerically, and a conjecture on the absence of an efficient recovery detectability transition in equitable graphs is suggested. A final discussion summarizes results and outlines their relevance for the solution of graph partitioning problems in other graph ensembles, in particular for the study of detectability thresholds and resolution limits in stochastic block models.

Spectral partitioning in equitable graphs

NASA Astrophysics Data System (ADS)

Barucca, Paolo

2017-06-01

Graph partitioning problems emerge in a wide variety of complex systems, ranging from biology to finance, but can be rigorously analyzed and solved only for a few graph ensembles. Here, an ensemble of equitable graphs, i.e., random graphs with a block-regular structure, is studied, for which analytical results can be obtained. In particular, the spectral density of this ensemble is computed exactly for a modular and bipartite structure. Kesten-McKay's law for random regular graphs is found analytically to apply also for modular and bipartite structures when blocks are homogeneous. An exact solution to graph partitioning for two equal-sized communities is proposed and verified numerically, and a conjecture on the absence of an efficient recovery detectability transition in equitable graphs is suggested. A final discussion summarizes results and outlines their relevance for the solution of graph partitioning problems in other graph ensembles, in particular for the study of detectability thresholds and resolution limits in stochastic block models.

Semi-implicit time integration of atmospheric flows with characteristic-based flux partitioning

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ghosh, Debojyoti; Constantinescu, Emil M.

2016-06-23

Here, this paper presents a characteristic-based flux partitioning for the semi-implicit time integration of atmospheric flows. Nonhydrostatic models require the solution of the compressible Euler equations. The acoustic time scale is significantly faster than the advective scale, yet it is typically not relevant to atmospheric and weather phenomena. The acoustic and advective components of the hyperbolic flux are separated in the characteristic space. High-order, conservative additive Runge-Kutta methods are applied to the partitioned equations so that the acoustic component is integrated in time implicitly with an unconditionally stable method, while the advective component is integrated explicitly. The time step ofmore » the overall algorithm is thus determined by the advective scale. Benchmark flow problems are used to demonstrate the accuracy, stability, and convergence of the proposed algorithm. The computational cost of the partitioned semi-implicit approach is compared with that of explicit time integration.« less

Adaptation of an In Situ Ground-Based Tropospheric OH/HO2 Instrument for Aircraft Use

NASA Technical Reports Server (NTRS)

Brune, William H.

1997-01-01

In-situ HO(x) (OH and HO2) measurements are an essential part of understanding the photochemistry of aircraft exhaust in the atmosphere. HO(x) affects the partitioning of nitrogen species in the NO(y) family. Its reactions are important sources and sinks for tropospheric ozone, thus providing a link between the NO(x) in aircraft exhaust and tropospheric ozone. OH mixing ratios are enhanced in aircraft wakes due to the photolysis of the HONO that is made close to the engine. Measurements of HO(x) in aircraft wakes, along with NO(x) measurements, thus provides a constraint on chemical models of the engine combustion and exhaust. The development of the Airborne Tropospheric Hydrogen Oxides Sensor (ATHOS) is reported. We designed, developed, and successfully flew this instrument. It was part of the instrument complement on board the NASA DC-8 during SUCCESS, which took place in Kansas in April and May, 1996. ATHOS has a limit-of-detection for OH (S/N = 2) of 10(exp 5) OH molecules cm(exp -3) in less than 150 seconds. While this sensitivity is about 2-3 times less than the initial projections in the proposal, it is more than adequate for good measurements of OH and HO2 from the planetary boundary layer to the stratosphere. Our participation in SUCCESS was to be engineering test flights for ATHOS; however, the high-quality measurements we obtained are being used to study HO(x) photochemistry in contrails, clouds, and the clear air.

The composition of Earth's core from equations of state, metal-silicate partitioning, and core formation modeling

NASA Astrophysics Data System (ADS)

Fischer, Rebecca; Campbell, Andrew; Ciesla, Fred

2016-04-01

The Earth accreted in a series of increasingly large and violent collisions. Simultaneously, the metallic core segregated from the silicate mantle, acquiring its modern composition through high pressure (P), high temperature (T) partitioning reactions. Here we present a model that couples these aspects of early planetary evolution, building on recent accretion simulations and metal-silicate partitioning experiments, constrained by density measurements of Fe-rich alloys. Previously, the equations of state of FeO, Fe-9Si, Fe-16Si, and FeSi were measured to megabar pressures and several thousand K using a laser-heated diamond anvil cell. With these equations of state, we determined that the core's density can be reproduced through the addition of 11.3 +/- 0.6 wt% silicon or 8.1 +/- 1.1 wt% oxygen to an Fe-Ni alloy (Fischer et al., 2011, 2014). Metal-silicate partitioning experiments of Ni, Co, V, Cr, Si, and O have been performed in a diamond anvil cell to 100 GPa and 5700 K, allowing the effects of P, T, and composition on the partitioning behaviors of these elements to be parameterized (Fischer et al., 2015; Siebert et al., 2012). Here we apply those experimental results to model Earth's core formation, using N-body simulations to describe the delivery, masses, and original locations of planetary building blocks (Fischer and Ciesla, 2014). As planets accrete, their core and mantle compositions are modified by high P-T reactions with each collision (Rubie et al., 2011). For partial equilibration of the mantle at 55% of the evolving core-mantle boundary pressure and the liquidus temperature, we find that the core contains 5.4 wt% Si and 1.9 wt% O. This composition is consistent with the seismologically-inferred density of Earth's core, based on comparisons to our equations of state, and indicate that the core cannot contain more than ~2 wt% S or C. Earth analogues experience 1.2 +/- 0.2 log units of oxidation during accretion, due to both the effects of high P-T partitioning and the temporal evolution of the Earth's feeding zone. This modeling can reveal the relative importance of various accretion and differentiation processes to core composition, highlighting targets for future experimental and numerical studies.

Estimating system parameters for solvent-water and plant cuticle-water using quantum chemically estimated Abraham solute parameters.

PubMed

Liang, Yuzhen; Torralba-Sanchez, Tifany L; Di Toro, Dominic M

2018-04-18

Polyparameter Linear Free Energy Relationships (pp-LFERs) using Abraham system parameters have many useful applications. However, developing the Abraham system parameters depends on the availability and quality of the Abraham solute parameters. Using Quantum Chemically estimated Abraham solute Parameters (QCAP) is shown to produce pp-LFERs that have lower root mean square errors (RMSEs) of predictions for solvent-water partition coefficients than parameters that are estimated using other presently available methods. pp-LFERs system parameters are estimated for solvent-water, plant cuticle-water systems, and for novel compounds using QCAP solute parameters and experimental partition coefficients. Refitting the system parameter improves the calculation accuracy and eliminates the bias. Refitted models for solvent-water partition coefficients using QCAP solute parameters give better results (RMSE = 0.278 to 0.506 log units for 24 systems) than those based on ABSOLV (0.326 to 0.618) and QSPR (0.294 to 0.700) solute parameters. For munition constituents and munition-like compounds not included in the calibration of the refitted model, QCAP solute parameters produce pp-LFER models with much lower RMSEs for solvent-water partition coefficients (RMSE = 0.734 and 0.664 for original and refitted model, respectively) than ABSOLV (4.46 and 5.98) and QSPR (2.838 and 2.723). Refitting plant cuticle-water pp-LFER including munition constituents using QCAP solute parameters also results in lower RMSE (RMSE = 0.386) than that using ABSOLV (0.778) and QSPR (0.512) solute parameters. Therefore, for fitting a model in situations for which experimental data exist and system parameters can be re-estimated, or for which system parameters do not exist and need to be developed, QCAP is the quantum chemical method of choice.

Polydimethylsiloxane-air partition ratios for semi-volatile organic compounds by GC-based measurement and COSMO-RS estimation: Rapid measurements and accurate modelling.

PubMed

Okeme, Joseph O; Parnis, J Mark; Poole, Justen; Diamond, Miriam L; Jantunen, Liisa M

2016-08-01

Polydimethylsiloxane (PDMS) shows promise for use as a passive air sampler (PAS) for semi-volatile organic compounds (SVOCs). To use PDMS as a PAS, knowledge of its chemical-specific partitioning behaviour and time to equilibrium is needed. Here we report on the effectiveness of two approaches for estimating the partitioning properties of polydimethylsiloxane (PDMS), values of PDMS-to-air partition ratios or coefficients (KPDMS-Air), and time to equilibrium of a range of SVOCs. Measured values of KPDMS-Air, Exp' at 25 °C obtained using the gas chromatography retention method (GC-RT) were compared with estimates from a poly-parameter free energy relationship (pp-FLER) and a COSMO-RS oligomer-based model. Target SVOCs included novel flame retardants (NFRs), polybrominated diphenyl ethers (PBDEs), polycyclic aromatic hydrocarbons (PAHs), organophosphate flame retardants (OPFRs), polychlorinated biphenyls (PCBs) and organochlorine pesticides (OCPs). Significant positive relationships were found between log KPDMS-Air, Exp' and estimates made using the pp-FLER model (log KPDMS-Air, pp-LFER) and the COSMOtherm program (log KPDMS-Air, COSMOtherm). The discrepancy and bias between measured and predicted values were much higher for COSMO-RS than the pp-LFER model, indicating the anticipated better performance of the pp-LFER model than COSMO-RS. Calculations made using measured KPDMS-Air, Exp' values show that a PDMS PAS of 0.1 cm thickness will reach 25% of its equilibrium capacity in ∼1 day for alpha-hexachlorocyclohexane (α-HCH) to ∼ 500 years for tris (4-tert-butylphenyl) phosphate (TTBPP), which brackets the volatility range of all compounds tested. The results presented show the utility of GC-RT method for rapid and precise measurements of KPDMS-Air. Copyright © 2016. Published by Elsevier Ltd.

Mathematical Modeling of the Dynamics of Shoot-Root Interactions and Resource Partitioning in Plant Growth

PubMed Central

Feller, Chrystel; Favre, Patrick; Janka, Ales; Zeeman, Samuel C.; Gabriel, Jean-Pierre; Reinhardt, Didier

2015-01-01

Plants are highly plastic in their potential to adapt to changing environmental conditions. For example, they can selectively promote the relative growth of the root and the shoot in response to limiting supply of mineral nutrients and light, respectively, a phenomenon that is referred to as balanced growth or functional equilibrium. To gain insight into the regulatory network that controls this phenomenon, we took a systems biology approach that combines experimental work with mathematical modeling. We developed a mathematical model representing the activities of the root (nutrient and water uptake) and the shoot (photosynthesis), and their interactions through the exchange of the substrates sugar and phosphate (Pi). The model has been calibrated and validated with two independent experimental data sets obtained with Petunia hybrida. It involves a realistic environment with a day-and-night cycle, which necessitated the introduction of a transitory carbohydrate storage pool and an endogenous clock for coordination of metabolism with the environment. Our main goal was to grasp the dynamic adaptation of shoot:root ratio as a result of changes in light and Pi supply. The results of our study are in agreement with balanced growth hypothesis, suggesting that plants maintain a functional equilibrium between shoot and root activity based on differential growth of these two compartments. Furthermore, our results indicate that resource partitioning can be understood as the emergent property of many local physiological processes in the shoot and the root without explicit partitioning functions. Based on its encouraging predictive power, the model will be further developed as a tool to analyze resource partitioning in shoot and root crops. PMID:26154262

Multiphase flow and transport in porous media

NASA Astrophysics Data System (ADS)

Parker, J. C.

1989-08-01

Multiphase flow and transport of compositionally complex fluids in geologic media is of importance in a number of applied problems which have major social and economic effects. In petroleum reservoir engineering, efficient recovery of energy reserves is the principal goal. Unfortunately, some of these hydrocarbons and other organic chemicals often find their way unwanted into the soils and groundwater supplies. Removal in the latter case is predicated on ensuring the public health and safety. In this paper, principles of modeling fluid flow in systems containing up to three fluid phases (namely, water, air, and organic liquid) are described. Solution of the governing equations for multiphase flow requires knowledge of functional relationships between fluid pressures, saturations, and permeabilities which may be formulated on the basis of conceptual models of fluid-porous media interactions. Mechanisms of transport in multicomponent multiphase systems in which species may partition between phases are also described, and the governing equations are presented for the case in which local phase equilibrium may be assumed. A number of hypothetical numerical problems are presented to illustrate the physical behavior of systems in which multiphase flow and transport arise.

The Installation Restoration Program Toxicology Guide. Volume 4

DTIC Science & Technology

1989-07-01

64.15 64-5 JP-4 Fuel-Water Partition Coefficients (K,) for Selected Hydrocarbons .......................... 64-20 04-6 Acute Toxicity of Components of JP...65.11 65-3 Equilibrium Partitioning of Select Gasoline Hydrocarbons in Model Environments ............... 65-14 65-4 Acute Toxicity of Components o...66-27 66-5 Acute Toxicity of Components of Fuel Oils ............ 66-37 67-1 Composition Dat,- for Stoddard Solvent

An Analytical Solution for the Impact of Vegetation Changes on Hydrological Partitioning Within the Budyko Framework

NASA Astrophysics Data System (ADS)

Zhang, Shulei; Yang, Yuting; McVicar, Tim R.; Yang, Dawen

2018-01-01

Vegetation change is a critical factor that profoundly affects the terrestrial water cycle. Here we derive an analytical solution for the impact of vegetation changes on hydrological partitioning within the Budyko framework. This is achieved by deriving an analytical expression between leaf area index (LAI) change and the Budyko land surface parameter (n) change, through the combination of a steady state ecohydrological model with an analytical carbon cost-benefit model for plant rooting depth. Using China where vegetation coverage has experienced dramatic changes over the past two decades as a study case, we quantify the impact of LAI changes on the hydrological partitioning during 1982-2010 and predict the future influence of these changes for the 21st century using climate model projections. Results show that LAI change exhibits an increasing importance on altering hydrological partitioning as climate becomes drier. In semiarid and arid China, increased LAI has led to substantial streamflow reductions over the past three decades (on average -8.5% in 1990s and -11.7% in 2000s compared to the 1980s baseline), and this decreasing trend in streamflow is projected to continue toward the end of this century due to predicted LAI increases. Our result calls for caution regarding the large-scale revegetation activities currently being implemented in arid and semiarid China, which may result in serious future water scarcity issues here. The analytical model developed here is physically based and suitable for simultaneously assessing both vegetation changes and climate change induced changes to streamflow globally.

Bayesian estimation of post-Messinian divergence times in Balearic Island lizards.

PubMed

Brown, R P; Terrasa, B; Pérez-Mellado, V; Castro, J A; Hoskisson, P A; Picornell, A; Ramon, M M

2008-07-01

Phylogenetic relationships and timings of major cladogenesis events are investigated in the Balearic Island lizards Podarcislilfordi and P.pityusensis using 2675bp of mitochondrial and nuclear DNA sequences. Partitioned Bayesian and Maximum Parsimony analyses provided a well-resolved phylogeny with high node-support values. Bayesian MCMC estimation of node dates was investigated by comparing means of posterior distributions from different subsets of the sequence against the most robust analysis which used multiple partitions and allowed for rate heterogeneity among branches under a rate-drift model. Evolutionary rates were systematically underestimated and thus divergence times overestimated when sequences containing lower numbers of variable sites were used (based on ingroup node constraints). The following analyses allowed the best recovery of node times under the constant-rate (i.e., perfect clock) model: (i) all cytochrome b sequence (partitioned by codon position), (ii) cytochrome b (codon position 3 alone), (iii) NADH dehydrogenase (subunits 1 and 2; partitioned by codon position), (iv) cytochrome b and NADH dehydrogenase sequence together (six gene-codon partitions), (v) all unpartitioned sequence, (vi) a full multipartition analysis (nine partitions). Of these, only (iv) and (vi) performed well under the rate-drift model. These findings have significant implications for dating of recent divergence times in other taxa. The earliest P.lilfordi cladogenesis event (divergence of Menorcan populations), occurred before the end of the Pliocene, some 2.6Ma. Subsequent events led to a West Mallorcan lineage (2.0Ma ago), followed 1.2Ma ago by divergence of populations from the southern part of the Cabrera archipelago from a widely-distributed group from north Cabrera, northern and southern Mallorcan islets. Divergence within P.pityusensis is more recent with the main Ibiza and Formentera clades sharing a common ancestor at about 1.0Ma ago. Climatic and sea level changes are likely to have initiated cladogenesis, with lineages making secondary contact during periodic landbridge formation. This oscillating cross-archipelago pattern in which ancient divergence is followed by repeated contact resembles that seen between East-West refugia populations from mainland Europe.

Conceiving processes in atmospheric models-General equations, subscale parameterizations, and 'superparameterizations'

NASA Astrophysics Data System (ADS)

Gramelsberger, Gabriele

The scientific understanding of atmospheric processes has been rooted in the mechanical and physical view of nature ever since dynamic meteorology gained ground in the late 19th century. Conceiving the atmosphere as a giant 'air mass circulation engine' entails applying hydro- and thermodynamical theory to the subject in order to describe the atmosphere's behaviour on small scales. But when it comes to forecasting, it turns out that this view is far too complex to be computed. The limitation of analytical methods precludes an exact solution, forcing scientists to make use of numerical simulation. However, simulation introduces two prerequisites to meteorology: First, the partitioning of the theoretical view into two parts-the large-scale behaviour of the atmosphere, and the effects of smaller-scale processes on this large-scale behaviour, so-called parametrizations; and second, the dependency on computational power in order to achieve a higher resolution. The history of today's atmospheric circulation modelling can be reconstructed as the attempt to improve the handling of these basic constraints. It can be further seen as the old schism between theory and application under new circumstances, which triggers a new discussion about the question of how processes may be conceived in atmospheric modelling.

Artificial neural networks in gynaecological diseases: current and potential future applications.

PubMed

Siristatidis, Charalampos S; Chrelias, Charalampos; Pouliakis, Abraham; Katsimanis, Evangelos; Kassanos, Dimitrios

2010-10-01

Current (and probably future) practice of medicine is mostly associated with prediction and accurate diagnosis. Especially in clinical practice, there is an increasing interest in constructing and using valid models of diagnosis and prediction. Artificial neural networks (ANNs) are mathematical systems being used as a prospective tool for reliable, flexible and quick assessment. They demonstrate high power in evaluating multifactorial data, assimilating information from multiple sources and detecting subtle and complex patterns. Their capability and difference from other statistical techniques lies in performing nonlinear statistical modelling. They represent a new alternative to logistic regression, which is the most commonly used method for developing predictive models for outcomes resulting from partitioning in medicine. In combination with the other non-algorithmic artificial intelligence techniques, they provide useful software engineering tools for the development of systems in quantitative medicine. Our paper first presents a brief introduction to ANNs, then, using what we consider the best available evidence through paradigms, we evaluate the ability of these networks to serve as first-line detection and prediction techniques in some of the most crucial fields in gynaecology. Finally, through the analysis of their current application, we explore their dynamics for future use.

Partitioning CloudSat Ice Water Content for Comparison with Upper-Tropospheric Ice in Global Atmospheric Models

NASA Astrophysics Data System (ADS)

Chen, W. A.; Woods, C. P.; Li, J. F.; Waliser, D. E.; Chern, J.; Tao, W.; Jiang, J. H.; Tompkins, A. M.

2010-12-01

CloudSat provides important estimates of vertically resolved ice water content (IWC) on a global scale based on radar reflectivity. These estimates of IWC have proven beneficial in evaluating the representations of ice clouds in global models. An issue when performing model-data comparisons of IWC particularly germane to this investigation, is the question of which component(s) of the frozen water mass are represented by retrieval estimates and how they relate to what is represented in models. The present study developed and applied a new technique to partition CloudSat total IWC into small and large ice hydrometeors, based on the CloudSat-retrieved ice particle size distribution (PSD) parameters. The new method allows one to make relevant model-data comparisons and provides new insights into the model’s representation of atmospheric IWC. The partitioned CloudSat IWC suggests that the small ice particles contribute to 20-30% of the total IWC in the upper troposphere when a threshold size of 100 μm is used. Sensitivity measures with respect to the threshold size, the PSD parameters, and the retrieval algorithms are presented. The new dataset is compared to model estimates, pointing to areas for model improvement. Cloud ice analyses from the European Centre for Medium-Range Weather Forecasts model agree well with the small IWC from CloudSat. The finite-volume multi-scale modeling framework model underestimates total IWC at 147 and 215 hPa, while overestimating the fractional contribution from the small ice species. These results are discussed in terms of their applications to, and implications for, the evaluation of global atmospheric models, providing constraints on the representations of cloud feedback and precipitation in global models, which in turn can help reduce uncertainties associated with climate change projections. Figure 1. A sample lognormal ice number distribution (red curve), and the corresponding mass distribution (black curve). The dotted line represents the cutoff size for IWC partitioning (Dc = 100 µm as an example). The partial integrals of the mass distribution for particles smaller and larger than Dc correspond to IWC<100 (green area) and IWC>100 (blue area), respectively.

Modeling homeorhetic trajectories of milk component yields, body composition and dry-matter intake in dairy cows: Influence of parity, milk production potential and breed.

PubMed

Daniel, J B; Friggens, N C; van Laar, H; Ingvartsen, K L; Sauvant, D

2018-06-01

The control of nutrient partitioning is complex and affected by many factors, among them physiological state and production potential. Therefore, the current model aims to provide for dairy cows a dynamic framework to predict a consistent set of reference performance patterns (milk component yields, body composition change, dry-matter intake) sensitive to physiological status across a range of milk production potentials (within and between breeds). Flows and partition of net energy toward maintenance, growth, gestation, body reserves and milk components are described in the model. The structure of the model is characterized by two sub-models, a regulating sub-model of homeorhetic control which sets dynamic partitioning rules along the lactation, and an operating sub-model that translates this into animal performance. The regulating sub-model describes lactation as the result of three driving forces: (1) use of previously acquired resources through mobilization, (2) acquisition of new resources with a priority of partition towards milk and (3) subsequent use of resources towards body reserves gain. The dynamics of these three driving forces were adjusted separately for fat (milk and body), protein (milk and body) and lactose (milk). Milk yield is predicted from lactose and protein yields with an empirical equation developed from literature data. The model predicts desired dry-matter intake as an outcome of net energy requirements for a given dietary net energy content. The parameters controlling milk component yields and body composition changes were calibrated using two data sets in which the diet was the same for all animals. Weekly data from Holstein dairy cows was used to calibrate the model within-breed across milk production potentials. A second data set was used to evaluate the model and to calibrate it for breed differences (Holstein, Danish Red and Jersey) on the mobilization/reconstitution of body composition and on the yield of individual milk components. These calibrations showed that the model framework was able to adequately simulate milk yield, milk component yields, body composition changes and dry-matter intake throughout lactation for primiparous and multiparous cows differing in their production level.

Evaluating the Community Land Model in a pine stand with shading manipulations and 13CO 2 labeling

DOE PAGES

Mao, Jiafu; Ricciuto, Daniel M.; Thornton, Peter E.; ...

2016-02-03

Carbon partitioning and flow through ecosystems regulates land surface atmosphere CO 2 exchange and thus is a key, albeit uncertain component of mechanistic models. The Partitioning in Trees and Soil (PiTS) experiment-model project tracked C partitioning through a young Pinus taeda stand following pulse-labeling with 13CO 2 and two levels of shading. The field component of this project provided process-oriented data that was used to evaluate and improve terrestrial biosphere model simulations of rapid shifts in carbon partitioning and hydrological dynamics under varying environmental conditions. Here we tested the performance of the Community Land Model version 4 (CLM4) in capturingmore » short-term carbon and water dynamics in relation to manipulative shading treatments, and the timing and magnitude of carbon fluxes through various compartments of the ecosystem. To constrain CLM4 to closely simulate pretreatment conditions, we calibrated select model parameters with the pretreatment observational data. Compared to CLM4 simulations with default parameters, CLM4 with calibrated model parameters was better able to simulate pretreatment vegetation carbon pools, light response curves, and other initial states and fluxes of carbon and water. Over a 3-week treatment period, the calibrated CLM4 generally reproduced the impacts of shading on average soil moisture at 15-95 cm depth, transpiration, relative change in stem carbon, and soil CO 2 efflux rate, although some discrepancies in the estimation of magnitudes and temporal evolutions existed. CLM4, however, was not able to track the progression of the 13CO 2 label from the atmosphere through foliage, phloem, roots or surface soil CO 2 efflux, even when optimized model parameters were used. This model bias arises, in part, from the lack of a short-term non-structural carbohydrate storage pool and progressive timing of within-plant transport, thus indicating a need for future work to improve the allocation routines in CLM4. Overall, these types of detailed evaluations of CLM4, paired with intensive field manipulations, can help to identify model strengths and weaknesses, model uncertainties, and additional observations necessary for future model development.« less

Correspondence between spanning trees and the Ising model on a square lattice

NASA Astrophysics Data System (ADS)

Viswanathan, G. M.

2017-06-01

An important problem in statistical physics concerns the fascinating connections between partition functions of lattice models studied in equilibrium statistical mechanics on the one hand and graph theoretical enumeration problems on the other hand. We investigate the nature of the relationship between the number of spanning trees and the partition function of the Ising model on the square lattice. The spanning tree generating function T (z ) gives the spanning tree constant when evaluated at z =1 , while giving the lattice green function when differentiated. It is known that for the infinite square lattice the partition function Z (K ) of the Ising model evaluated at the critical temperature K =Kc is related to T (1 ) . Here we show that this idea in fact generalizes to all real temperatures. We prove that [Z(K ) s e c h 2 K ] 2=k exp[T (k )] , where k =2 tanh(2 K )s e c h (2 K ) . The identical Mahler measure connects the two seemingly disparate quantities T (z ) and Z (K ) . In turn, the Mahler measure is determined by the random walk structure function. Finally, we show that the the above correspondence does not generalize in a straightforward manner to nonplanar lattices.

Genotypic distribution of a specialist model microorganism, Methanosaeta, along an estuarine gradient: does metabolic restriction limit niche differentiation potential?

PubMed

Carbonero, Franck; Oakley, Brian B; Hawkins, Robert J; Purdy, Kevin J

2012-05-01

A reductionist ecological approach of using a model genus was adopted in order to understand how microbial community structure is driven by metabolic properties. The distribution along an estuarine gradient of the highly specialised genus Methanosaeta was investigated and compared to the previously determined distribution of the more metabolically flexible Desulfobulbus. Methanosaeta genotypic distribution along the Colne estuary (Essex, UK) was determined by DNA- and RNA-based denaturing gradient gel electrophoresis and 16S rRNA gene sequence analyses. Methanosaeta distribution was monotonic, with a consistently diverse community and no apparent niche partitioning either in DNA or RNA analyses. This distribution pattern contrasts markedly with the previously described niche partitioning and sympatric differentiation of the model generalist, Desulfobulbus. To explain this difference, it is hypothesised that Methanosaeta's strict metabolic needs limit its adaptation potential, thus populations do not partition into spatially distinct groups and so do not appear to be constrained by gross environmental factors such as salinity. Thus, at least for these two model genera, it appears that metabolic flexibility may be an important factor in spatial distribution and this may be applicable to other microbes.