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Sample records for accuracy selected thermodynamic

  1. On the Accuracy of Genomic Selection

    PubMed Central

    Rabier, Charles-Elie; Barre, Philippe; Asp, Torben; Charmet, Gilles; Mangin, Brigitte

    2016-01-01

    Genomic selection is focused on prediction of breeding values of selection candidates by means of high density of markers. It relies on the assumption that all quantitative trait loci (QTLs) tend to be in strong linkage disequilibrium (LD) with at least one marker. In this context, we present theoretical results regarding the accuracy of genomic selection, i.e., the correlation between predicted and true breeding values. Typically, for individuals (so-called test individuals), breeding values are predicted by means of markers, using marker effects estimated by fitting a ridge regression model to a set of training individuals. We present a theoretical expression for the accuracy; this expression is suitable for any configurations of LD between QTLs and markers. We also introduce a new accuracy proxy that is free of the QTL parameters and easily computable; it outperforms the proxies suggested in the literature, in particular, those based on an estimated effective number of independent loci (Me). The theoretical formula, the new proxy, and existing proxies were compared for simulated data, and the results point to the validity of our approach. The calculations were also illustrated on a new perennial ryegrass set (367 individuals) genotyped for 24,957 single nucleotide polymorphisms (SNPs). In this case, most of the proxies studied yielded similar results because of the lack of markers for coverage of the entire genome (2.7 Gb). PMID:27322178

  2. Accuracy Based Generation of Thermodynamic Properties for Light Water in RELAP5-3D

    SciTech Connect

    Cliff B. Davis

    2010-09-01

    RELAP5-3D interpolates to obtain thermodynamic properties for use in its internal calculations. The accuracy of the interpolation was determined for the original steam tables currently used by the code. This accuracy evaluation showed that the original steam tables are generally detailed enough to allow reasonably accurate interpolations in most areas needed for typical analyses of nuclear reactors cooled by light water. However, there were some regions in which the original steam tables were judged to not provide acceptable accurate results. Revised steam tables were created that used a finer thermodynamic mesh between 4 and 21 MPa and 530 and 640 K. The revised steam tables solved most of the problems observed with the original steam tables. The accuracies of the original and revised steam tables were compared throughout the thermodynamic grid.

  3. Genomic selection in forage breeding: accuracy and methods

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The main benefits expected from genomic selection in forage grasses and legumes are to increase selection accuracy, reduce evaluation costs per genotype, and reduce cycle time. Aiming at designing a training population and first generations of selection, deterministic equations were used to compare ...

  4. Assessing genomic selection prediction accuracy in a dynamic barley breeding

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Genomic selection is a method to improve quantitative traits in crops and livestock by estimating breeding values of selection candidates using phenotype and genome-wide marker data sets. Prediction accuracy has been evaluated through simulation and cross-validation, however validation based on prog...

  5. Thermodynamics of accuracy in kinetic proofreading: dissipation and efficiency trade-offs

    NASA Astrophysics Data System (ADS)

    Rao, Riccardo; Peliti, Luca

    2015-06-01

    The high accuracy exhibited by biological information transcription processes is due to kinetic proofreading, i.e. by a mechanism which reduces the error rate of the information-handling process by driving it out of equilibrium. We provide a consistent thermodynamic description of enzyme-assisted assembly processes involving competing substrates, in a master equation framework. We introduce and evaluate a measure of the efficiency based on rigorous non-equilibrium inequalities. The performance of several proofreading models are thus analyzed and the related time, dissipation and efficiency versus error trade-offs exhibited for different discrimination regimes. We finally introduce and analyze in the same framework a simple model which takes into account correlations between consecutive enzyme-assisted assembly steps. This work highlights the relevance of the distinction between energetic and kinetic discrimination regimes in enzyme-substrate interactions.

  6. Toward Improved Force-Field Accuracy through Sensitivity Analysis of Host-Guest Binding Thermodynamics

    PubMed Central

    Yin, Jian; Fenley, Andrew T.; Henriksen, Niel M.; Gilson, Michael K.

    2015-01-01

    Improving the capability of atomistic computer models to predict the thermodynamics of noncovalent binding is critical for successful structure-based drug design, and the accuracy of such calculations remains limited by non-optimal force field parameters. Ideally, one would incorporate protein-ligand affinity data into force field parametrization, but this would be inefficient and costly. We now demonstrate that sensitivity analysis can be used to efficiently tune Lennard-Jones parameters of aqueous host-guest systems for increasingly accurate calculations of binding enthalpy. These results highlight the promise of a comprehensive use of calorimetric host-guest binding data, along with existing validation data sets, to improve force field parameters for the simulation of noncovalent binding, with the ultimate goal of making protein-ligand modeling more accurate and hence speeding drug discovery. PMID:26181208

  7. Accuracy of genomic selection for BCWD resistance in rainbow trout

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Bacterial cold water disease (BCWD) causes significant economic losses in salmonids. In this study, we aimed to (1) predict genomic breeding values (GEBV) by genotyping training (n=583) and validation samples (n=53) with a SNP50K chip; and (2) assess the accuracy of genomic selection (GS) for BCWD r...

  8. Thermodynamics of natural selection II: Chemical Carnot cycles.

    PubMed

    Smith, Eric

    2008-05-21

    This is the second in a series of three papers devoted to energy flow and entropy changes in chemical and biological processes, and to their relations to the thermodynamics of computation. In the first paper of the series, it was shown that a general-form dimensional argument from the second law of thermodynamics captures a number of scaling relations governing growth and development across many domains of life. It was also argued that models of physiology based on reversible transformations provide sensible approximations within which the second-law scaling is realized. This paper provides a formal basis for decomposing general cyclic, fixed-temperature chemical reactions, in terms of the chemical equivalent of Carnot's cycle for heat engines. It is shown that the second law relates the minimal chemical work required to perform a cycle to the Kullback-Leibler divergence produced in its chemical output ensemble from that of a Gibbs equilibrium. Reversible models of physiology are used to create reversible models of natural selection, which relate metabolic energy requirements to information gain under optimal conditions. When dissipation is added to models of selection, the second-law constraint is generalized to a relation between metabolic work and the combined energies of growth and maintenance. PMID:18367209

  9. The Signatures of Selection for Translational Accuracy in Plant Genes

    PubMed Central

    Porceddu, Andrea; Zenoni, Sara; Camiolo, Salvatore

    2013-01-01

    Little is known about the natural selection of synonymous codons within the coding sequences of plant genes. We analyzed the distribution of synonymous codons within plant coding sequences and found that preferred codons tend to encode the more conserved and functionally important residues of plant proteins. This was consistent among several synonymous codon families and applied to genes with different expression profiles and functions. Most of the randomly chosen alternative sets of codons scored weaker associations than the actual sets of preferred codons, suggesting that codon position within plant genes and codon usage bias have coevolved to maximize translational accuracy. All these findings are consistent with the mistranslation-induced protein misfolding theory, which predicts the natural selection of highly preferred codons more frequently at sites where translation errors could compromise protein folding or functionality. Our results will provide an important insight in future studies of protein folding, molecular evolution, and transgene design for optimal expression. PMID:23695187

  10. Accuracy of selected techniques for estimating ice-affected streamflow

    USGS Publications Warehouse

    Walker, John F.

    1991-01-01

    This paper compares the accuracy of selected techniques for estimating streamflow during ice-affected periods. The techniques are classified into two categories - subjective and analytical - depending on the degree of judgment required. Discharge measurements have been made at three streamflow-gauging sites in Iowa during the 1987-88 winter and used to established a baseline streamflow record for each site. Using data based on a simulated six-week field-tip schedule, selected techniques are used to estimate discharge during the ice-affected periods. For the subjective techniques, three hydrographers have independently compiled each record. Three measures of performance are used to compare the estimated streamflow records with the baseline streamflow records: the average discharge for the ice-affected period, and the mean and standard deviation of the daily errors. Based on average ranks for three performance measures and the three sites, the analytical and subjective techniques are essentially comparable. For two of the three sites, Kruskal-Wallis one-way analysis of variance detects significant differences among the three hydrographers for the subjective methods, indicating that the subjective techniques are less consistent than the analytical techniques. The results suggest analytical techniques may be viable tools for estimating discharge during periods of ice effect, and should be developed further and evaluated for sites across the United States.

  11. Accuracy of Genomic Selection in a Rice Synthetic Population Developed for Recurrent Selection Breeding

    PubMed Central

    Ospina, Yolima; Quintero, Constanza; Châtel, Marc Henri; Tohme, Joe; Courtois, Brigitte

    2015-01-01

    Genomic selection (GS) is a promising strategy for enhancing genetic gain. We investigated the accuracy of genomic estimated breeding values (GEBV) in four inter-related synthetic populations that underwent several cycles of recurrent selection in an upland rice-breeding program. A total of 343 S2:4 lines extracted from those populations were phenotyped for flowering time, plant height, grain yield and panicle weight, and genotyped with an average density of one marker per 44.8 kb. The relative effect of the linkage disequilibrium (LD) and minor allele frequency (MAF) thresholds for selecting markers, the relative size of the training population (TP) and of the validation population (VP), the selected trait and the genomic prediction models (frequentist and Bayesian) on the accuracy of GEBVs was investigated in 540 cross validation experiments with 100 replicates. The effect of kinship between the training and validation populations was tested in an additional set of 840 cross validation experiments with a single genomic prediction model. LD was high (average r2 = 0.59 at 25 kb) and decreased slowly, distribution of allele frequencies at individual loci was markedly skewed toward unbalanced frequencies (MAF average value 15.2% and median 9.6%), and differentiation between the four synthetic populations was low (FST ≤0.06). The accuracy of GEBV across all cross validation experiments ranged from 0.12 to 0.54 with an average of 0.30. Significant differences in accuracy were observed among the different levels of each factor investigated. Phenotypic traits had the biggest effect, and the size of the incidence matrix had the smallest. Significant first degree interaction was observed for GEBV accuracy between traits and all the other factors studied, and between prediction models and LD, MAF and composition of the TP. The potential of GS to accelerate genetic gain and breeding options to increase the accuracy of predictions are discussed. PMID:26313446

  12. Accuracy of Genomic Selection in a Rice Synthetic Population Developed for Recurrent Selection Breeding.

    PubMed

    Grenier, Cécile; Cao, Tuong-Vi; Ospina, Yolima; Quintero, Constanza; Châtel, Marc Henri; Tohme, Joe; Courtois, Brigitte; Ahmadi, Nourollah

    2015-01-01

    Genomic selection (GS) is a promising strategy for enhancing genetic gain. We investigated the accuracy of genomic estimated breeding values (GEBV) in four inter-related synthetic populations that underwent several cycles of recurrent selection in an upland rice-breeding program. A total of 343 S2:4 lines extracted from those populations were phenotyped for flowering time, plant height, grain yield and panicle weight, and genotyped with an average density of one marker per 44.8 kb. The relative effect of the linkage disequilibrium (LD) and minor allele frequency (MAF) thresholds for selecting markers, the relative size of the training population (TP) and of the validation population (VP), the selected trait and the genomic prediction models (frequentist and Bayesian) on the accuracy of GEBVs was investigated in 540 cross validation experiments with 100 replicates. The effect of kinship between the training and validation populations was tested in an additional set of 840 cross validation experiments with a single genomic prediction model. LD was high (average r2 = 0.59 at 25 kb) and decreased slowly, distribution of allele frequencies at individual loci was markedly skewed toward unbalanced frequencies (MAF average value 15.2% and median 9.6%), and differentiation between the four synthetic populations was low (FST ≤0.06). The accuracy of GEBV across all cross validation experiments ranged from 0.12 to 0.54 with an average of 0.30. Significant differences in accuracy were observed among the different levels of each factor investigated. Phenotypic traits had the biggest effect, and the size of the incidence matrix had the smallest. Significant first degree interaction was observed for GEBV accuracy between traits and all the other factors studied, and between prediction models and LD, MAF and composition of the TP. The potential of GS to accelerate genetic gain and breeding options to increase the accuracy of predictions are discussed. PMID:26313446

  13. Thermodynamic properties and phase equilibria of selected Heusler compounds

    NASA Astrophysics Data System (ADS)

    Yin, Ming

    Heusler compounds are ternary intermetallics with many promising properties such as spin polarization and magnetic shape memory effect. A better understanding of their thermodynamic properties facilitates future design and development. Therefore, standard enthalpies of formation and heat capacities from room temperature to 1500 K of selected Heusler compounds X2YZ (X = Co, Fe, Ni, Pd, Rh, Ru; Y = Co, Cu, Fe, Hf, Mn, Ni, Ti, V, Zr; Z = Al, Ga, In, Si, Ge, Sn) and half-Heusler compounds XYSn (X = Au, Co, Fe, Ir, Ni, Pd, Pt, Rh; Y = Hf, Mn, Ti, Zr) were measured using high temperature direct reaction calorimetry. The measured standard enthalpies of formation were compared with those predicted from ab initio calculations and the extended semi-empirical Miedema's model. Trends in standard enthalpy of formation with respect to the periodic classification of elements were discussed. The effect of a fourth element (Co, Cu, Fe, Pd; Ti, V; Al, Ga, In, Si, Ge) on the standard enthalpy of formation of Ni2MnSn was also investigated. Lattice parameters of the compounds with an L21 structure were determined using X-ray powder diffraction analysis. Differential scanning calorimetry was used to determine melting points and phase transformation temperatures. Phase relationships were investigated using scanning electron microscopy with an energy dispersive spectrometer. The isothermal section of the Fe-Sn-Ti ternary system at 873 K was established using equilibrated alloys. Three ternary compounds including the Heusler compound Fe2SnTi were observed. A new ternary compound Fe5Sn9Ti 6 was reported and the crystal structure of FeSnTi2 was determined for the first time.

  14. Free Radical Halogenation, Selectivity, and Thermodynamics: The Polanyi Principle and Hammond's Postulate

    ERIC Educational Resources Information Center

    Scala, Alfred A.

    2004-01-01

    The underlying ideas of the Polanyi principle and Hammond's postulate in relation to the simple free halogenation reactions and their selectivity and thermodynamics is presented. The results indicate that the chlorine atom exhibits a slightly less selectivity in the liquid phase as compared to in the gas phase.

  15. Multiple trait genomic selection methods increase genetic value prediction accuracy

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Genomic selection predicts genetic values with genome-wide markers. It is rapidly emerging in plant breeding and is widely implemented in animal breeding. Genetic correlations between quantitative traits are pervasive in many breeding programs. These correlations indicate that measurements of one tr...

  16. A thermodynamic study of selective solvation in solvent mixtures.

    PubMed

    Cabot, Rafel; Hunter, Christopher A

    2010-04-21

    Changes in the (31)P NMR chemical shift of tri-n-butylphosphine oxide have been measured as function of solvent composition in a number of binary solvent mixtures. The data were analysed using a model that separates the contributions of specific H-bond interactions with the first solvation shell and the non-specific effects of the bulk solvent on the chemical shift. This allowed measurement of equilibrium constants between differently solvated states of the probe and hence thermodynamic quantification of preferential solvation in the binary mixtures. The results are analysed in the context of the electrostatic solvent competition model, which assumes that solvent effects on intermolecular interactions can be interpreted based on the exchange of specific functional group contacts, with minimal involvement of the bulk solvent. The thermodynamic measurements of preferential solvation were used to determine the H-bond donor parameter alpha for cyclohexane, n-octane, n-dodecane, benzene, 1,4-dioxane, carbon tetrachloride, acetone, dichloromethane, dimethyl sulfoxide and chloroform. For solvents where the H-bond donor parameters have been measured as solutes in carbon tetrachloride solution, the H-bond donor parameters measured here for the same compounds as solvents are practically identical, i.e. solute and solvent H-bond parameters are directly interchangable. For alkanes, the experimental H-bond donor parameter is significantly larger than expected based on calculated molecular electrostatic potential surfaces. This might suggest an increase in the relative importance of van der Waals interactions when electrostatic effects are weak. PMID:20449502

  17. Selection Strategies for Univariate Loglinear Smoothing Models and Their Effect on Equating Function Accuracy

    ERIC Educational Resources Information Center

    Moses, Tim; Holland, Paul W.

    2009-01-01

    In this study, we compared 12 statistical strategies proposed for selecting loglinear models for smoothing univariate test score distributions and for enhancing the stability of equipercentile equating functions. The major focus was on evaluating the effects of the selection strategies on equating function accuracy. Selection strategies' influence…

  18. Thermodynamics of selected trace elements in the Jovian atmosphere

    NASA Technical Reports Server (NTRS)

    Fegley, B., Jr.; Lewis, J. S.

    1979-01-01

    The thermochemistry of several hundred compounds of twelve selected trace elements (Ge, Se, Ga, As, Te, Pb, Sn, Cd, Sb, Tl, In, and Bi) has been investigated for solar composition material along a Jupiter adiabat. The results indicate that AsF3, InBr, TlI, and SbS, in addition to CO, PH3, GeH4, AsH3, H2Se, HCl, HF, and H3BO3 proposed by Barshay and Lewis (1978), may be potential chemical tracers of atmospheric dynamics. The reported observation of GeH4 is interpreted on the basis of new calculations as implying rapid vertical transport from levels where the temperature is greater than or equal to 800 K. Upper limits are also set on the abundances of many gaseous compounds of the elements investigated.

  19. Thermodynamic Consideration of the Removal of Iron from Titanium Ore by Selective Chlorination

    NASA Astrophysics Data System (ADS)

    Kang, Jungshin; Okabe, Toru H.

    2014-08-01

    Thermodynamic study of the chlorination reactions of oxides such as titanium oxides and iron oxides at elevated temperatures was carried out in order to consider the removal of iron from titanium ore using selective chlorination method. In particular, various chlorination reactions were analyzed by utilizing chemical potential diagrams, and the applicability and usefulness of this thermodynamic study for analyzing the selective chlorination of titanium ore were demonstrated. Furthermore, chlorination reactions using various types of chlorinating agents were discussed from different viewpoints. It was shown that the selective chlorination of iron from titanium ore by HCl gas is thermodynamically feasible and efficient for upgrading titanium ore. Further, thermodynamic analysis showed that under certain conditions, TiCl4 can be used as a chlorinating agent for the iron in the ore, and iron can be removed by evaporation directly from the ore as chloride gas. The results presented in this study provide useful information for developing a process for upgrading low-grade titanium ore for use as a titanium smelting feed through a dry method.

  20. Thermodynamic guiding principles in selective synthesis of strontium iridate Ruddlesden-Popper epitaxial films

    NASA Astrophysics Data System (ADS)

    Nishio, Kazunori; Hwang, Harold Y.; Hikita, Yasuyuki

    2016-03-01

    We demonstrate the selective fabrication of Ruddlesden-Popper (RP) type SrIrO3, Sr3Ir2O7, and Sr2IrO4 epitaxial thin films from a single SrIrO3 target using pulsed laser deposition (PLD). We identified that the growth conditions stabilizing each phase directly map onto the phase diagram expected from thermodynamic equilibria. This approach allows precise cation stoichiometry control as evidenced by the stabilization of single phase Sr3Ir2O7 for the first time, overcoming the close thermodynamic stability between neighboring RP phases. Despite the non-equilibrium nature of PLD, these results highlight the importance of thermodynamic guiding principles to strategically synthesize the targeted phase in complex oxide thin films.

  1. Use of Thermodynamic Modeling for Selection of Electrolyte for Electrorefining of Magnesium from Aluminum Alloy Melts

    NASA Astrophysics Data System (ADS)

    Gesing, Adam J.; Das, Subodh K.

    2016-06-01

    With United States Department of Energy Advanced Research Project Agency funding, experimental proof-of-concept was demonstrated for RE-12TM electrorefining process of extraction of desired amount of Mg from recycled scrap secondary Al molten alloys. The key enabling technology for this process was the selection of the suitable electrolyte composition and operating temperature. The selection was made using the FactSage thermodynamic modeling software and the light metal, molten salt, and oxide thermodynamic databases. Modeling allowed prediction of the chemical equilibria, impurity contents in both anode and cathode products, and in the electrolyte. FactSage also provided data on the physical properties of the electrolyte and the molten metal phases including electrical conductivity and density of the molten phases. Further modeling permitted selection of electrode and cell construction materials chemically compatible with the combination of molten metals and the electrolyte.

  2. Integration of genomic information into sport horse breeding programs for optimization of accuracy of selection.

    PubMed

    Haberland, A M; König von Borstel, U; Simianer, H; König, S

    2012-09-01

    Reliable selection criteria are required for young riding horses to increase genetic gain by increasing accuracy of selection and decreasing generation intervals. In this study, selection strategies incorporating genomic breeding values (GEBVs) were evaluated. Relevant stages of selection in sport horse breeding programs were analyzed by applying selection index theory. Results in terms of accuracies of indices (r(TI) ) and relative selection response indicated that information on single nucleotide polymorphism (SNP) genotypes considerably increases the accuracy of breeding values estimated for young horses without own or progeny performance. In a first scenario, the correlation between the breeding value estimated from the SNP genotype and the true breeding value (= accuracy of GEBV) was fixed to a relatively low value of r(mg) = 0.5. For a low heritability trait (h(2) = 0.15), and an index for a young horse based only on information from both parents, additional genomic information doubles r(TI) from 0.27 to 0.54. Including the conventional information source 'own performance' into the before mentioned index, additional SNP information increases r(TI) by 40%. Thus, particularly with regard to traits of low heritability, genomic information can provide a tool for well-founded selection decisions early in life. In a further approach, different sources of breeding values (e.g. GEBV and estimated breeding values (EBVs) from different countries) were combined into an overall index when altering accuracies of EBVs and correlations between traits. In summary, we showed that genomic selection strategies have the potential to contribute to a substantial reduction in generation intervals in horse breeding programs. PMID:23031511

  3. Accuracy and training population design for genomic selection in elite north american oats

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Genomic selection (GS) is a method to estimate the breeding values of individuals by using markers throughout the genome. We evaluated the accuracies of GS using data from five traits on 446 oat lines genotyped with 1005 Diversity Array Technology (DArT) markers and two GS methods (RR-BLUP and Bayes...

  4. Accuracy and responses of genomic selection on key traits in apple breeding

    PubMed Central

    Muranty, Hélène; Troggio, Michela; Sadok, Inès Ben; Rifaï, Mehdi Al; Auwerkerken, Annemarie; Banchi, Elisa; Velasco, Riccardo; Stevanato, Piergiorgio; van de Weg, W Eric; Di Guardo, Mario; Kumar, Satish; Laurens, François; Bink, Marco C A M

    2015-01-01

    The application of genomic selection in fruit tree crops is expected to enhance breeding efficiency by increasing prediction accuracy, increasing selection intensity and decreasing generation interval. The objectives of this study were to assess the accuracy of prediction and selection response in commercial apple breeding programmes for key traits. The training population comprised 977 individuals derived from 20 pedigreed full-sib families. Historic phenotypic data were available on 10 traits related to productivity and fruit external appearance and genotypic data for 7829 SNPs obtained with an Illumina 20K SNP array. From these data, a genome-wide prediction model was built and subsequently used to calculate genomic breeding values of five application full-sib families. The application families had genotypes at 364 SNPs from a dedicated 512 SNP array, and these genotypic data were extended to the high-density level by imputation. These five families were phenotyped for 1 year and their phenotypes were compared to the predicted breeding values. Accuracy of genomic prediction across the 10 traits reached a maximum value of 0.5 and had a median value of 0.19. The accuracies were strongly affected by the phenotypic distribution and heritability of traits. In the largest family, significant selection response was observed for traits with high heritability and symmetric phenotypic distribution. Traits that showed non-significant response often had reduced and skewed phenotypic variation or low heritability. Among the five application families the accuracies were uncorrelated to the degree of relatedness to the training population. The results underline the potential of genomic prediction to accelerate breeding progress in outbred fruit tree crops that still need to overcome long generation intervals and extensive phenotyping costs. PMID:26744627

  5. Selection of thermodynamic data for a novel carbothermic smelting process for aluminum

    NASA Astrophysics Data System (ADS)

    Sayad-Yaghoubi, Y.

    2011-05-01

    For the carbothermic production of aluminum, thermodynamic data are required for the condensed compounds and gas phase involved in the Al2O3-C or Al2O3-Al4C3 systems. The data for Al2O3(s, l), Al4C3(s), CO(g), C(s, g), Al(s, l, g), Al2O(g) and AlO(g) in different databases is in accord. For a novel carbothermic aluminum smelting process, currently in development, the published JANAF Thermochemical Tables were selected for calculations. However, the JANAF Tables do not include data for oxycarbides. Thus a literature review was conducted. Data from different sources was collated and found to be in accord for Al4O4C over the 1,600-2,200 K temperature range. These data, together with the data from JANAF Tables, agree very well with the experimental results obtained during the carbothermic process. However, a commercially available computational thermodynamic software package called HSC provides results which contradict the experimental results obtained, while its thermodynamics data is also significantly different from other data available in the literature.

  6. Multi-generational imputation of single nucleotide polymorphism marker genotypes and accuracy of genomic selection.

    PubMed

    Toghiani, S; Aggrey, S E; Rekaya, R

    2016-07-01

    Availability of high-density single nucleotide polymorphism (SNP) genotyping platforms provided unprecedented opportunities to enhance breeding programmes in livestock, poultry and plant species, and to better understand the genetic basis of complex traits. Using this genomic information, genomic breeding values (GEBVs), which are more accurate than conventional breeding values. The superiority of genomic selection is possible only when high-density SNP panels are used to track genes and QTLs affecting the trait. Unfortunately, even with the continuous decrease in genotyping costs, only a small fraction of the population has been genotyped with these high-density panels. It is often the case that a larger portion of the population is genotyped with low-density and low-cost SNP panels and then imputed to a higher density. Accuracy of SNP genotype imputation tends to be high when minimum requirements are met. Nevertheless, a certain rate of genotype imputation errors is unavoidable. Thus, it is reasonable to assume that the accuracy of GEBVs will be affected by imputation errors; especially, their cumulative effects over time. To evaluate the impact of multi-generational selection on the accuracy of SNP genotypes imputation and the reliability of resulting GEBVs, a simulation was carried out under varying updating of the reference population, distance between the reference and testing sets, and the approach used for the estimation of GEBVs. Using fixed reference populations, imputation accuracy decayed by about 0.5% per generation. In fact, after 25 generations, the accuracy was only 7% lower than the first generation. When the reference population was updated by either 1% or 5% of the top animals in the previous generations, decay of imputation accuracy was substantially reduced. These results indicate that low-density panels are useful, especially when the generational interval between reference and testing population is small. As the generational interval

  7. Effects of Sample Selection Bias on the Accuracy of Population Structure and Ancestry Inference

    PubMed Central

    Shringarpure, Suyash; Xing, Eric P.

    2014-01-01

    Population stratification is an important task in genetic analyses. It provides information about the ancestry of individuals and can be an important confounder in genome-wide association studies. Public genotyping projects have made a large number of datasets available for study. However, practical constraints dictate that of a geographical/ethnic population, only a small number of individuals are genotyped. The resulting data are a sample from the entire population. If the distribution of sample sizes is not representative of the populations being sampled, the accuracy of population stratification analyses of the data could be affected. We attempt to understand the effect of biased sampling on the accuracy of population structure analysis and individual ancestry recovery. We examined two commonly used methods for analyses of such datasets, ADMIXTURE and EIGENSOFT, and found that the accuracy of recovery of population structure is affected to a large extent by the sample used for analysis and how representative it is of the underlying populations. Using simulated data and real genotype data from cattle, we show that sample selection bias can affect the results of population structure analyses. We develop a mathematical framework for sample selection bias in models for population structure and also proposed a correction for sample selection bias using auxiliary information about the sample. We demonstrate that such a correction is effective in practice using simulated and real data. PMID:24637351

  8. Thermodynamic and Kinetic Studies for Intensifying Selective Decomposition of Zinc Ferrite

    NASA Astrophysics Data System (ADS)

    Han, Junwei; Liu, Wei; Qin, Wenqing; Jiao, Fen; Wang, Dawei; Liang, Chao

    2016-01-01

    A novel method to intensify the selective decomposition of zinc ferrite by a roasting process including reduction and magnetization stages was proposed. The relevant thermodynamic analysis with HSC [enthalpy (H), entropy (S) and heat capacity (C)] Chemistry 5.0 and experimental research on a laboratory scale were investigated. The thermodynamic calculations show that increasing the temperature and the CO amount promote not only the decomposition of zinc ferrite but also the formation of wustite, which can be converted to magnetite using sufficient CO2 at 823 K. The experimental results indicate that the zinc ferrite was decomposed into zinc oxide and wustite by reduction roasting under a gas mixture of 20% CO, 20% CO2 and 60% N2 at 1023 K for 90 min, and the decomposition degree of zinc ferrite reached 94%. Then, the generated wustite was transformed into magnetite by magnetization roasting under CO2 atmosphere at 823 K for 75 min, after which the selective extraction of zinc from zinc ferrite could be well achieved by low acid leaching. Increasing temperature and time were conducive to the magnetization within low temperature range, but when the temperature was above 823 K the zinc ferrite could be regenerated.

  9. Thermodynamic origin of selective binding of β-cyclodextrin derivatives with chiral chromophoric substituents toward steroids.

    PubMed

    Chen, Yong; Li, Fang; Liu, Bo-Wen; Jiang, Bang-Ping; Zhang, Heng-Yi; Wang, Li-Hua; Liu, Yu

    2010-12-16

    Two β-cyclodextrin derivatives with chiral chromophoric substituents, that is, L- (1) and D-tyrosine-modified β-cyclodextrin (2), were synthesized and fully characterized. Their inclusion modes, binding abilities, and molecular selectivities with four steroid guests, that is, cholic acid sodium salt (CA), deoxycholic acid sodium salt (DCA), glycochoic acid sodium salt (GCA), and taurocholic acid sodium salt (TCA), were investigated by the circular dichroism, 2D NMR, and isothermal titration microcalorimetry (ITC). The results obtained from the circular dichroism and 2D NMR showed that two hosts adopted the different binding geometry, and these differences subsequently resulted in the significant differences of molecular binding abilities and selectivities. As compared with native β-cyclodextrin and tryptophan-modified β-cyclodextrin, host 2 showed the enhanced binding abilities for CA and DCA but the decreased binding abilities for GCA and TCA; however, host 1 showed the decreased binding abilities for all four bile salts. The best guest selectivity and the best host selectivity were K(S)(2-DCA)/K(S)(2-TCA) = 12.6 and K(S)(2-CA)/K(S)(1-CA) = 10, respectively, both exhibiting great enhancement as compared with the corresponding values of the previously reported L- and D-tryptophan-modified β-cyclodextrins. Thermodynamically, it was the favorable enthalpic gain that led to the high guest selectivity and host selectivity. PMID:20695496

  10. Interactive FORTRAN IV computer programs for the thermodynamic and transport properties of selected cryogens (fluids pack)

    NASA Technical Reports Server (NTRS)

    Mccarty, R. D.

    1980-01-01

    The thermodynamic and transport properties of selected cryogens had programmed into a series of computer routines. Input variables are any two of P, rho or T in the single phase regions and either P or T for the saturated liquid or vapor state. The output is pressure, density, temperature, entropy, enthalpy for all of the fluids and in most cases specific heat capacity and speed of sound. Viscosity and thermal conductivity are also given for most of the fluids. The programs are designed for access by remote terminal; however, they have been written in a modular form to allow the user to select either specific fluids or specific properties for particular needs. The program includes properties for hydrogen, helium, neon, nitrogen, oxygen, argon, and methane. The programs include properties for gaseous and liquid states usually from the triple point to some upper limit of pressure and temperature which varies from fluid to fluid.

  11. Striatal indirect pathway contributes to selection accuracy of learned motor actions.

    PubMed

    Nishizawa, Kayo; Fukabori, Ryoji; Okada, Kana; Kai, Nobuyuki; Uchigashima, Motokazu; Watanabe, Masahiko; Shiota, Akira; Ueda, Masatsugu; Tsutsui, Yuji; Kobayashi, Kazuto

    2012-09-26

    The dorsal striatum, which contains the dorsolateral striatum (DLS) and dorsomedial striatum (DMS), integrates the acquisition and implementation of instrumental learning in cooperation with the nucleus accumbens (NAc). The dorsal striatum regulates the basal ganglia circuitry through direct and indirect pathways. The mechanism by which these pathways mediate the learning processes of instrumental actions remains unclear. We investigated how the striatal indirect (striatopallidal) pathway arising from the DLS contributes to the performance of conditional discrimination. Immunotoxin targeting of the striatal neuronal type containing dopamine D(2) receptor in the DLS of transgenic rats resulted in selective, efficient elimination of the striatopallidal pathway. This elimination impaired the accuracy of response selection in a two-choice reaction time task dependent on different auditory stimuli. The impaired response selection was elicited early in the test sessions and was gradually restored as the sessions continued. The restoration from the deficits in auditory discrimination was prevented by excitotoxic lesion of the NAc but not by that of the DMS. In addition, lesion of the DLS mimicked the behavioral consequence of the striatopallidal removal at the early stage of test sessions of discriminative performance. Our results demonstrate that the DLS-derived striatopallidal pathway plays an essential role in the execution of conditional discrimination, showing its contribution to the control of selection accuracy of learned motor responses. The results also suggest the presence of a mechanism that compensates for the learning deficits during the repetitive sessions, at least partly, demanding accumbal function. PMID:23015433

  12. Effects Of Touch Key Size And Separation On Menu-Selection Accuracy

    NASA Astrophysics Data System (ADS)

    Beaton, Robert J.; Welman, Novia

    1985-05-01

    Two experiments were performed to assess the effects of touch key design parameters on menu-selection error rates, The first experiment determined that the optimal design consisted of touch keys 10,16-mm high, either 10,16- or 20, 2- wide, and separated vertically by less than 10,16 mm, The second experiment extended the investigation by including the effects of viewing angle, These latter results replicated the first experiment, but also favored the 2012-mm wide key for off-axis viewing conditions, In both experiments, the horizontal separation between touch keys did not affect menu-selection accuracy; however, subjective selection favored a 20.32-mm horizontal separation.

  13. Accuracy of genomic selection in barley breeding programs: a simulation study based on the real SNP data

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The aim of this study was to compare the accuracy of genomic selection (i.e., selection based on genome-wide markers) to phenotypic selection through simulations based on real barley SNPs data (1325 SNPs x 863 breeding lines). We simulated 100 QTL at randomly selected SNPs, which were dropped from t...

  14. Relatedness severely impacts accuracy of marker-assisted selection for disease resistance in hybrid wheat

    PubMed Central

    Gowda, M; Zhao, Y; Würschum, T; Longin, C FH; Miedaner, T; Ebmeyer, E; Schachschneider, R; Kazman, E; Schacht, J; Martinant, J-P; Mette, M F; Reif, J C

    2014-01-01

    The accuracy of genomic selection depends on the relatedness between the members of the set in which marker effects are estimated based on evaluation data and the types for which performance is predicted. Here, we investigate the impact of relatedness on the performance of marker-assisted selection for fungal disease resistance in hybrid wheat. A large and diverse mapping population of 1739 elite European winter wheat inbred lines and hybrids was evaluated for powdery mildew, leaf rust and stripe rust resistance in multi-location field trials and fingerprinted with 9 k and 90 k SNP arrays. Comparison of the accuracies of prediction achieved with data sets from the two marker arrays revealed a crucial role for a sufficiently high marker density in genome-wide association mapping. Cross-validation studies using test sets with varying degrees of relationship to the corresponding estimation sets revealed that close relatedness leads to a substantial increase in the proportion of total genotypic variance explained by the identified QTL and consequently to an overoptimistic judgment of the precision of marker-assisted selection. PMID:24346498

  15. Thermodynamic selectivity of functional agents on zeolite for sodium dodecyl sulfate sequestration.

    PubMed

    Leng, Ling; Wang, Jian; Qiu, Xianxiu; Zhao, Yanxiang; Yip, Yuk-Wang; Law, Ga-Lai; Shih, Kaimin; Zhou, Zhengyuan; Lee, Po-Heng

    2016-11-15

    This study proposes a thermodynamic approach to effectively select functional agents onto zeolite for sodium dodecyl sulfate (SDS) sequestration in greywater reuse. We combine isothermal titration calorimetry (ITC) and quantum chemistry simulation (QCS) to identify the interactions between SDS and agents at the molecular level. Three potential agents, cetyl trimethyl ammonium bromide (CTAB), N,N,N-trimethyltetradecan-1-aminium bromide (C14TAB), and 14-hydroxy-N,N,N-trimethyltetradecan-1-aminium bromide (C14HTAB), differ in carbon chain length and hydrophilic groups. The ITC titration of SDS with CTAB released the highest heat, followed by those with C14TAB and C14HTAB, as was the same trend for the amounts of SDS adsorbed by the respective functionalized-zeolites. Results suggest that the favorable SDS sorption occurred at the bilayer CTAB-zeolite is driven by enthalpy as similar as the SDS…CTAB interaction found, regardless of the contribution from electrostatic and/or hydrophobic behaviors, while the declined sorption is entropy-driven via the predominant hydrophobic interaction onto the monolayer CTAB-zeolite. The data presented here interpret the nature of molecularly thermodynamic quantities and enable the manipulation of sorption capacity optimization. PMID:27399145

  16. Structural and Thermodynamic Properties of Selective Ion Binding in a K+ Channel

    SciTech Connect

    Lockless,S.; Zhou, M.; MacKinnon, R.

    2007-01-01

    Thermodynamic measurements of ion binding to the Streptomyces lividans K+ channel were carried out using isothermal titration calorimetry, whereas atomic structures of ion-bound and ion-free conformations of the channel were characterized by x-ray crystallography. Here we use these assays to show that the ion radius dependence of selectivity stems from the channel's recognition of ion size (i.e., volume) rather than charge density. Ion size recognition is a function of the channel's ability to adopt a very specific conductive structure with larger ions (K+, Rb+, Cs+, and Ba2+) bound and not with smaller ions (Na+, Mg2+, and Ca2+). The formation of the conductive structure involves selectivity filter atoms that are in direct contact with bound ions as well as protein atoms surrounding the selectivity filter up to a distance of 15 Angstroms from the ions. We conclude that ion selectivity in a K+ channel is a property of size-matched ion binding sites created by the protein structure.

  17. Structural and Thermodynamic Properties of Selective Ion Binding in a K+ Channel

    PubMed Central

    Lockless, Steve W; Zhou, Ming; MacKinnon, Roderick

    2007-01-01

    Thermodynamic measurements of ion binding to the Streptomyces lividans K+ channel were carried out using isothermal titration calorimetry, whereas atomic structures of ion-bound and ion-free conformations of the channel were characterized by x-ray crystallography. Here we use these assays to show that the ion radius dependence of selectivity stems from the channel's recognition of ion size (i.e., volume) rather than charge density. Ion size recognition is a function of the channel's ability to adopt a very specific conductive structure with larger ions (K+, Rb+, Cs+, and Ba2+) bound and not with smaller ions (Na+, Mg2+, and Ca2+). The formation of the conductive structure involves selectivity filter atoms that are in direct contact with bound ions as well as protein atoms surrounding the selectivity filter up to a distance of 15 Å from the ions. We conclude that ion selectivity in a K+ channel is a property of size-matched ion binding sites created by the protein structure. PMID:17472437

  18. Comparative accuracy of the Albedo, transmission and absorption for selected radiative transfer approximations

    NASA Technical Reports Server (NTRS)

    King, M. D.; HARSHVARDHAN

    1986-01-01

    Illustrations of both the relative and absolute accuracy of eight different radiative transfer approximations as a function of optical thickness, solar zenith angle and single scattering albedo are given. Computational results for the plane albedo, total transmission and fractional absorption were obtained for plane-parallel atmospheres composed of cloud particles. These computations, which were obtained using the doubling method, are compared with comparable results obtained using selected radiative transfer approximations. Comparisons were made between asymptotic theory for thick layers and the following widely used two stream approximations: Coakley-Chylek's models 1 and 2, Meador-Weaver, Eddington, delta-Eddington, PIFM and delta-discrete ordinates.

  19. Bottom-up coarse-grained models with predictive accuracy and transferability for both structural and thermodynamic properties of heptane-toluene mixtures

    NASA Astrophysics Data System (ADS)

    Dunn, Nicholas J. H.; Noid, W. G.

    2016-05-01

    This work investigates the promise of a "bottom-up" extended ensemble framework for developing coarse-grained (CG) models that provide predictive accuracy and transferability for describing both structural and thermodynamic properties. We employ a force-matching variational principle to determine system-independent, i.e., transferable, interaction potentials that optimally model the interactions in five distinct heptane-toluene mixtures. Similarly, we employ a self-consistent pressure-matching approach to determine a system-specific pressure correction for each mixture. The resulting CG potentials accurately reproduce the site-site rdfs, the volume fluctuations, and the pressure equations of state that are determined by all-atom (AA) models for the five mixtures. Furthermore, we demonstrate that these CG potentials provide similar accuracy for additional heptane-toluene mixtures that were not included their parameterization. Surprisingly, the extended ensemble approach improves not only the transferability but also the accuracy of the calculated potentials. Additionally, we observe that the required pressure corrections strongly correlate with the intermolecular cohesion of the system-specific CG potentials. Moreover, this cohesion correlates with the relative "structure" within the corresponding mapped AA ensemble. Finally, the appendix demonstrates that the self-consistent pressure-matching approach corresponds to minimizing an appropriate relative entropy.

  20. Thermodynamic Properties of Selected Homologous Series of Ionic Liquids Calculated Using Molecular Dynamics.

    PubMed

    Červinka, Ctirad; Pádua, Agilio A H; Fulem, Michal

    2016-03-10

    This work presents a molecular dynamics simulation study concerning the thermodynamic data of ionic liquids (ILs) including phase change enthalpies, liquid phase densities, radial and spatial distribution functions, and diffusive properties. Three homologous series of ILs were selected for this study, namely, 1-alkyl-3-methylimidazolium tetrafluoroborates, hexafluorophosphates, and 1,1,2,2-tetrafluoroethanesulfonates, so that properties of 36 ILs are calculated in total. The trends of calculated properties are compared to available experimental data and thoroughly discussed in context of the homologous series. The calculated trends of the vaporization enthalpies within the series are supported by analyzing the structural properties of the ILs. An excellent agreement of calculated structural properties (liquid phase density) with the experimental counterparts is reached. The calculated enthalpic properties are overestimated considerably; thus, further development of the force fields for ILs is required. PMID:26848831

  1. [Analysis on the accuracy of simple selection method of Fengshi (GB 31)].

    PubMed

    Li, Zhixing; Zhang, Haihua; Li, Suhe

    2015-12-01

    To explore the accuracy of simple selection method of Fengshi (GB 31). Through the study of the ancient and modern data,the analysis and integration of the acupuncture books,the comparison of the locations of Fengshi (GB 31) by doctors from all dynasties and the integration of modern anatomia, the modern simple selection method of Fengshi (GB 31) is definite, which is the same as the traditional way. It is believed that the simple selec tion method is in accord with the human-oriented thought of TCM. Treatment by acupoints should be based on the emerging nature and the individual difference of patients. Also, it is proposed that Fengshi (GB 31) should be located through the integration between the simple method and body surface anatomical mark. PMID:26964185

  2. Clustering and training set selection methods for improving the accuracy of quantitative laser induced breakdown spectroscopy

    NASA Astrophysics Data System (ADS)

    Anderson, Ryan B.; Bell, James F., III; Wiens, Roger C.; Morris, Richard V.; Clegg, Samuel M.

    2012-04-01

    We investigated five clustering and training set selection methods to improve the accuracy of quantitative chemical analysis of geologic samples by laser induced breakdown spectroscopy (LIBS) using partial least squares (PLS) regression. The LIBS spectra were previously acquired for 195 rock slabs and 31 pressed powder geostandards under 7 Torr CO2 at a stand-off distance of 7 m at 17 mJ per pulse to simulate the operational conditions of the ChemCam LIBS instrument on the Mars Science Laboratory Curiosity rover. The clustering and training set selection methods, which do not require prior knowledge of the chemical composition of the test-set samples, are based on grouping similar spectra and selecting appropriate training spectra for the partial least squares (PLS2) model. These methods were: (1) hierarchical clustering of the full set of training spectra and selection of a subset for use in training; (2) k-means clustering of all spectra and generation of PLS2 models based on the training samples within each cluster; (3) iterative use of PLS2 to predict sample composition and k-means clustering of the predicted compositions to subdivide the groups of spectra; (4) soft independent modeling of class analogy (SIMCA) classification of spectra, and generation of PLS2 models based on the training samples within each class; (5) use of Bayesian information criteria (BIC) to determine an optimal number of clusters and generation of PLS2 models based on the training samples within each cluster. The iterative method and the k-means method using 5 clusters showed the best performance, improving the absolute quadrature root mean squared error (RMSE) by ~ 3 wt.%. The statistical significance of these improvements was ~ 85%. Our results show that although clustering methods can modestly improve results, a large and diverse training set is the most reliable way to improve the accuracy of quantitative LIBS. In particular, additional sulfate standards and specifically fabricated

  3. Thermodynamic analysis of the selective chlorination of electric arc furnace dust.

    PubMed

    Pickles, C A

    2009-07-30

    The remelting of automobile scrap in an electric arc furnace (EAF) results in the production of a dust, which contains high concentrations of the oxides of zinc, iron, calcium and other metals. Typically, the lead and zinc are of commercial value, while the other metals are not worth recovering. At the present time, EAF dusts are treated in high temperature Waelz rotary kiln-type processes, where the lead and zinc oxides are selectively reduced and simultaneously reoxidized and a crude zinc oxide is produced. Another alternative processing route is selective chlorination, in which the non-ferrous metals are preferentially chlorinated to their gaseous chlorides and in this manner separated from the iron. In the present research, a detailed thermodynamic analysis of this chlorination process has been performed and the following factors were investigated; temperature, amount of chlorine, lime content, silica content, presence of an inert gas and the oxygen potential. High lead and zinc recoveries as gaseous chlorides could be achieved but some of the iron oxide was also chlorinated. Additionally, the calcium oxide in the dust consumes chlorine, but this can be minimized by adding silica, which results in the formation of stable calcium silicates. The optimum conditions were determined for a typical dust composition. The selectivities achieved with chlorination were lower than those for reduction, as reported in the literature, but there are other advantages such as the potential recovery of copper. PMID:19171424

  4. Accuracy of genomic selection methods in a standard data set of loblolly pine (Pinus taeda L.).

    PubMed

    Resende, M F R; Muñoz, P; Resende, M D V; Garrick, D J; Fernando, R L; Davis, J M; Jokela, E J; Martin, T A; Peter, G F; Kirst, M

    2012-04-01

    Genomic selection can increase genetic gain per generation through early selection. Genomic selection is expected to be particularly valuable for traits that are costly to phenotype and expressed late in the life cycle of long-lived species. Alternative approaches to genomic selection prediction models may perform differently for traits with distinct genetic properties. Here the performance of four different original methods of genomic selection that differ with respect to assumptions regarding distribution of marker effects, including (i) ridge regression-best linear unbiased prediction (RR-BLUP), (ii) Bayes A, (iii) Bayes Cπ, and (iv) Bayesian LASSO are presented. In addition, a modified RR-BLUP (RR-BLUP B) that utilizes a selected subset of markers was evaluated. The accuracy of these methods was compared across 17 traits with distinct heritabilities and genetic architectures, including growth, development, and disease-resistance properties, measured in a Pinus taeda (loblolly pine) training population of 951 individuals genotyped with 4853 SNPs. The predictive ability of the methods was evaluated using a 10-fold, cross-validation approach, and differed only marginally for most method/trait combinations. Interestingly, for fusiform rust disease-resistance traits, Bayes Cπ, Bayes A, and RR-BLUB B had higher predictive ability than RR-BLUP and Bayesian LASSO. Fusiform rust is controlled by few genes of large effect. A limitation of RR-BLUP is the assumption of equal contribution of all markers to the observed variation. However, RR-BLUP B performed equally well as the Bayesian approaches.The genotypic and phenotypic data used in this study are publically available for comparative analysis of genomic selection prediction models. PMID:22271763

  5. Thermodynamics of protein-ligand interactions as a reference for computational analysis: how to assess accuracy, reliability and relevance of experimental data.

    PubMed

    Krimmer, Stefan G; Klebe, Gerhard

    2015-09-01

    For a conscientious interpretation of thermodynamic parameters (Gibbs free energy, enthalpy and entropy) obtained by isothermal titration calorimetry (ITC), it is necessary to first evaluate the experimental setup and conditions at which the data were measured. The data quality must be assessed and the precision and accuracy of the measured parameters must be estimated. This information provides the basis at which level discussion of the data is appropriate, and allows insight into the significance of comparisons with other data. The aim of this article is to provide the reader with basic understanding of the ITC technique and the experimental practices commonly applied, in order to foster an appreciation for how much measured thermodynamic parameters can deviate from ideal, error-free values. Particular attention is paid to the shape of the recorded isotherm (c-value), the influence of the applied buffer used for the reaction (protonation reactions, pH), the chosen experimental settings (temperature), impurities of protein and ligand, sources of systematic errors (solution concentration, solution activity, and device calibration) and to the applied analysis software. Furthermore, we comment on enthalpy-entropy compensation, heat capacities and van't Hoff enthalpies. PMID:26376645

  6. Toward optimized high-relaxivity MRI agents: thermodynamic selectivity of hydroxypyridonate/catecholate ligands.

    PubMed

    Pierre, Valérie C; Melchior, Marco; Doble, Dan M J; Raymond, Kenneth N

    2004-12-27

    The thermodynamic selectivity for Gd(3+) relative to Ca(2+), Zn(2+), and Fe(3+) of two ligands of potential interest as magnetic resonance imaging (MRI) contrast agents has been determined by NMR spectroscopy and potentiometric and spectrophotometric titration. The two hexadentate ligands TREN-6-Me-3,2-HOPO (H(3)L2) and TREN-bisHOPO-TAM-EA (H(4)L3) incorporate 2,3-dihydroxypyridonate and 2,3-dihydroxyterephthalamide moieties. They were chosen to span a range of basicity while maintaining a structural motif similar to that of the parent ligand, TREN-1-Me-3,2-HOPO (H(3)L1), in order to investigate the effect of the ligand basicity on its selectivity. The 1:1 stability constants (beta(110)) at 25 degrees C and 0.1 M KCl are as follows. L2: Gd(3+), 20.3; Ca(2+), 7.4; Zn(2+), 11.9; Fe(3+), 27.9. L3: Gd(3+), 24.3; Ca(2+), 5.2; Zn(2+), 14.6; Fe(3+), 35.1. At physiological pH, the selectivity of the ligand for Gd(3+) over Ca(2+) increases with the basicity of the ligand and decreases for Gd(3+) over Fe(3+). These trends are consistent with the relative acidities of the various metal ions;- more basic ligands favor harder metals with a higher charge-to-radius ratio. The stabilities of the Zn(2+) complexes do not correlate with basicity and are thought to be more influenced by geometric factors. The selectivities of these ligands are superior to those of the octadentate poly(aminocarboxylate) ligands that are currently used as MRI contrast agents in diagnostic medicine. PMID:15606201

  7. Effects of machining accuracy on frequency response properties of thick-screen frequency selective surface

    NASA Astrophysics Data System (ADS)

    Fang, Chunyi; Gao, Jinsong; Xin, Chen

    2012-10-01

    Electromagnetic theory shows that a thick-screen frequency selective surface (FSS) has many advantages in its frequency response characteristics. In addition, it can be used to make a stealth radome. Therefore, we research in detail how machining accuracy affects the frequency response properties of the FSS in the gigahertz range. Specifically, by using the least squares method applied to machining data, the effects of different machining precision in the samples can be calculated thus obtaining frequency response curves which were verified by testing in the near-field in a microwave dark room. The results show that decreasing roughness and flatness variation leads to an increase in the bandwidth and that an increase in spacing error leads to the center frequency drifting lower. Finally, an increase in aperture error leads to an increase in bandwidth. Therefore, the conclusion is that machining accuracy should be controlled and that a spatial error less than 0.05 mm is required in order to avoid unwanted center frequency drift and a transmittance decrease.

  8. Balancing accuracy and efficiency in selecting vibrational configuration interaction basis states using vibrational perturbation theory

    NASA Astrophysics Data System (ADS)

    Sibaev, Marat; Crittenden, Deborah L.

    2016-08-01

    This work describes the benchmarking of a vibrational configuration interaction (VCI) algorithm that combines the favourable computational scaling of VPT2 with the algorithmic robustness of VCI, in which VCI basis states are selected according to the magnitude of their contribution to the VPT2 energy, for the ground state and fundamental excited states. Particularly novel aspects of this work include: expanding the potential to 6th order in normal mode coordinates, using a double-iterative procedure in which configuration selection and VCI wavefunction updates are performed iteratively (micro-iterations) over a range of screening threshold values (macro-iterations), and characterisation of computational resource requirements as a function of molecular size. Computational costs may be further reduced by a priori truncation of the VCI wavefunction according to maximum extent of mode coupling, along with discarding negligible force constants and VCI matrix elements, and formulating the wavefunction in a harmonic oscillator product basis to enable efficient evaluation of VCI matrix elements. Combining these strategies, we define a series of screening procedures that scale as O ( Nmode 6 ) - O ( Nmode 9 ) in run time and O ( Nmode 6 ) - O ( Nmode 7 ) in memory, depending on the desired level of accuracy. Our open-source code is freely available for download from http://www.sourceforge.net/projects/pyvci-vpt2.

  9. The Effects of Various Item Selection Methods on the Classification Accuracy and Classification Consistency of Criterion-Referenced Instruments.

    ERIC Educational Resources Information Center

    Smith, Douglas U.

    This study examined the effects of certain item selection methods on the classification accuracy and classification consistency of criterion-referenced instruments. Three item response data sets, representing varying situations of instructional effectiveness, were simulated. Five methods of item selection were then applied to each data set for the…

  10. Thermodynamic analysis of the selective carbothermic reduction of electric arc furnace dust.

    PubMed

    Pickles, C A

    2008-01-31

    Electric arc furnace (EAF) dust, which is produced as a result of the melting of automobile scrap in an electric arc furnace, contains considerable amounts of zinc and lead, which are of significant economic value. Typically, the other major components are iron oxide and calcium oxide with minor amounts of other metal oxides. In this research, a detailed thermodynamic study of the pyrometallurgical processing of the dust, using carbon as a reducing agent was performed. The SOLGASMIX solver of Outokumpu HSC Chemistry((R)) 5.1 was used to calculate the equilibrium composition under reducing conditions. The control input dust composition was as follows (in mass percent): 8.100% CaO, 8.250% 2CaO.SiO(2), 11.200% CaCO(3), 8.830% CaO.Fe(2)O(3), 7.840% Fe(3)O(4), 3.770% PbO, 38.150% ZnFe(2)O(4) and 13.860% ZnO. Selective reduction and separation of both the zinc and the lead as metallic vapours, from the iron, in oxide form, was examined. The separation of the zinc or the lead from the iron, was defined quantitatively in terms of the selectivity factor (logbeta) as follows. Equation [see the text] where the subscript symbols refer to the metal being present in gaseous (g), metallic solid (m), solid oxide (o) or metallic liquid (l) form, respectively. The standard calculations were performed for one hundred grams of dust at atmospheric pressure. The variables investigated were as follows; temperature in the range of 1273-1873K, reactant ratio (i.e. moles of carbon per gram of dust), dust composition, addition of inert gas and reduced total pressure. The calculated values were in reasonable agreement with those from previously published studies and also industrial results. PMID:17540503

  11. Selectivity in ligand binding to uranyl compounds: A synthetic, structural, thermodynamic and computational study

    SciTech Connect

    Arnold, John

    2015-01-21

    The uranyl cation (UO₂²⁺) is the most abundant form of uranium on the planet. It is estimated that 4.5 billion tons of uranium in this form exist in sea water. The ability to bind and extract the uranyl cation from aqueous solution while separating it from other elements would provide a limitless source of nuclear fuel. A large body of research concerns the selective recognition and extraction of uranyl. A stable molecule, the cation has a linear O=U=O geometry. The short U-O bonds (1.78 Å) arise from the combination of uranium 5f/6d and oxygen 2p orbitals. Due to the oxygen moieties being multiply bonded, these sites were not thought to be basic enough for Lewis acidic coordination to be a viable approach to sequestration. The goal of this research is thus to broaden the coordination chemistry of the uranyl ion by studying new ligand systems via synthetic, structural, thermodynamic and computational methods. It is anticipated that this fundamental science will find use beyond actinide separation technologies in areas such as nuclear waste remediation and nuclear materials. The focus of this study is to synthesize uranyl complexes incorporating amidinate and guanidinate ligands. Both synthetic and computational methods are used to investigate novel equatorial ligand coordination and how this affects the basicity of the oxo ligands. Such an understanding will later apply to designing ligands incorporating functionalities that can bind uranyl both equatorially and axially for highly selective sequestration. Efficient and durable chromatography supports for lanthanide separation will be generated by (1) identifying robust peptoid-based ligands capable of binding different lanthanides with variable affinities, and (2) developing practical synthetic methods for the attachment of these ligands to Dowex ion exchange resins.

  12. On the importance of thermodynamic investigations for the re-assessment of selected ternary Fe-base systems

    NASA Astrophysics Data System (ADS)

    Presoly, P.; Bernhard, C.

    2016-07-01

    Reliable thermodynamic data are essential for the design and the production of new alloying systems. Particularly, the knowledge of the high-temperature phase transformations (TLiquid, TSolid, TPerit, Tγ→δ) are important for the solidification and the further processing. Investigations of selected commercial Dual-Phase, TRIP and high-Mn TWIP steels by DTA/DSC measurements show that the experimental results differ significantly from the calculation results of thermodynamic databases with respect to the phase transformation temperature and sequence. Based on these findings, it is very important to identify the defective subsystems of complex alloys in order to optimise the thermodynamic databases. In order to verify a quaternary system, e.g. the Fe-C-Si-Mn system, it is important to check the corresponding ternary subsystems. This was performed by DSC measurements of selected model alloys. By doing so, it was found that in Si- and Mn-alloyed Dual-Phase steels the thermodynamic description of the Fe-Si-Mn system is currently inadequate. This is a very important result, since all new designed steel grades for the automotive industry are based on a Fe-C-Si-Mn matrix.

  13. Increased prediction accuracy in wheat breeding trials using a marker × environment interaction genomic selection model.

    PubMed

    Lopez-Cruz, Marco; Crossa, Jose; Bonnett, David; Dreisigacker, Susanne; Poland, Jesse; Jannink, Jean-Luc; Singh, Ravi P; Autrique, Enrique; de los Campos, Gustavo

    2015-04-01

    Genomic selection (GS) models use genome-wide genetic information to predict genetic values of candidates of selection. Originally, these models were developed without considering genotype × environment interaction(G×E). Several authors have proposed extensions of the single-environment GS model that accommodate G×E using either covariance functions or environmental covariates. In this study, we model G×E using a marker × environment interaction (M×E) GS model; the approach is conceptually simple and can be implemented with existing GS software. We discuss how the model can be implemented by using an explicit regression of phenotypes on markers or using co-variance structures (a genomic best linear unbiased prediction-type model). We used the M×E model to analyze three CIMMYT wheat data sets (W1, W2, and W3), where more than 1000 lines were genotyped using genotyping-by-sequencing and evaluated at CIMMYT's research station in Ciudad Obregon, Mexico, under simulated environmental conditions that covered different irrigation levels, sowing dates and planting systems. We compared the M×E model with a stratified (i.e., within-environment) analysis and with a standard (across-environment) GS model that assumes that effects are constant across environments (i.e., ignoring G×E). The prediction accuracy of the M×E model was substantially greater of that of an across-environment analysis that ignores G×E. Depending on the prediction problem, the M×E model had either similar or greater levels of prediction accuracy than the stratified analyses. The M×E model decomposes marker effects and genomic values into components that are stable across environments (main effects) and others that are environment-specific (interactions). Therefore, in principle, the interaction model could shed light over which variants have effects that are stable across environments and which ones are responsible for G×E. The data set and the scripts required to reproduce the analysis are

  14. Increased Prediction Accuracy in Wheat Breeding Trials Using a Marker × Environment Interaction Genomic Selection Model

    PubMed Central

    Lopez-Cruz, Marco; Crossa, Jose; Bonnett, David; Dreisigacker, Susanne; Poland, Jesse; Jannink, Jean-Luc; Singh, Ravi P.; Autrique, Enrique; de los Campos, Gustavo

    2015-01-01

    Genomic selection (GS) models use genome-wide genetic information to predict genetic values of candidates of selection. Originally, these models were developed without considering genotype × environment interaction(G×E). Several authors have proposed extensions of the single-environment GS model that accommodate G×E using either covariance functions or environmental covariates. In this study, we model G×E using a marker × environment interaction (M×E) GS model; the approach is conceptually simple and can be implemented with existing GS software. We discuss how the model can be implemented by using an explicit regression of phenotypes on markers or using co-variance structures (a genomic best linear unbiased prediction-type model). We used the M×E model to analyze three CIMMYT wheat data sets (W1, W2, and W3), where more than 1000 lines were genotyped using genotyping-by-sequencing and evaluated at CIMMYT’s research station in Ciudad Obregon, Mexico, under simulated environmental conditions that covered different irrigation levels, sowing dates and planting systems. We compared the M×E model with a stratified (i.e., within-environment) analysis and with a standard (across-environment) GS model that assumes that effects are constant across environments (i.e., ignoring G×E). The prediction accuracy of the M×E model was substantially greater of that of an across-environment analysis that ignores G×E. Depending on the prediction problem, the M×E model had either similar or greater levels of prediction accuracy than the stratified analyses. The M×E model decomposes marker effects and genomic values into components that are stable across environments (main effects) and others that are environment-specific (interactions). Therefore, in principle, the interaction model could shed light over which variants have effects that are stable across environments and which ones are responsible for G×E. The data set and the scripts required to reproduce the analysis

  15. Resource Allocation for Maximizing Prediction Accuracy and Genetic Gain of Genomic Selection in Plant Breeding: A Simulation Experiment

    PubMed Central

    Lorenz, Aaron J.

    2013-01-01

    Allocating resources between population size and replication affects both genetic gain through phenotypic selection and quantitative trait loci detection power and effect estimation accuracy for marker-assisted selection (MAS). It is well known that because alleles are replicated across individuals in quantitative trait loci mapping and MAS, more resources should be allocated to increasing population size compared with phenotypic selection. Genomic selection is a form of MAS using all marker information simultaneously to predict individual genetic values for complex traits and has widely been found superior to MAS. No studies have explicitly investigated how resource allocation decisions affect success of genomic selection. My objective was to study the effect of resource allocation on response to MAS and genomic selection in a single biparental population of doubled haploid lines by using computer simulation. Simulation results were compared with previously derived formulas for the calculation of prediction accuracy under different levels of heritability and population size. Response of prediction accuracy to resource allocation strategies differed between genomic selection models (ridge regression best linear unbiased prediction [RR-BLUP], BayesCπ) and multiple linear regression using ordinary least-squares estimation (OLS), leading to different optimal resource allocation choices between OLS and RR-BLUP. For OLS, it was always advantageous to maximize population size at the expense of replication, but a high degree of flexibility was observed for RR-BLUP. Prediction accuracy of doubled haploid lines included in the training set was much greater than of those excluded from the training set, so there was little benefit to phenotyping only a subset of the lines genotyped. Finally, observed prediction accuracies in the simulation compared well to calculated prediction accuracies, indicating these theoretical formulas are useful for making resource allocation

  16. Resource allocation for maximizing prediction accuracy and genetic gain of genomic selection in plant breeding: a simulation experiment.

    PubMed

    Lorenz, Aaron J

    2013-03-01

    Allocating resources between population size and replication affects both genetic gain through phenotypic selection and quantitative trait loci detection power and effect estimation accuracy for marker-assisted selection (MAS). It is well known that because alleles are replicated across individuals in quantitative trait loci mapping and MAS, more resources should be allocated to increasing population size compared with phenotypic selection. Genomic selection is a form of MAS using all marker information simultaneously to predict individual genetic values for complex traits and has widely been found superior to MAS. No studies have explicitly investigated how resource allocation decisions affect success of genomic selection. My objective was to study the effect of resource allocation on response to MAS and genomic selection in a single biparental population of doubled haploid lines by using computer simulation. Simulation results were compared with previously derived formulas for the calculation of prediction accuracy under different levels of heritability and population size. Response of prediction accuracy to resource allocation strategies differed between genomic selection models (ridge regression best linear unbiased prediction [RR-BLUP], BayesCπ) and multiple linear regression using ordinary least-squares estimation (OLS), leading to different optimal resource allocation choices between OLS and RR-BLUP. For OLS, it was always advantageous to maximize population size at the expense of replication, but a high degree of flexibility was observed for RR-BLUP. Prediction accuracy of doubled haploid lines included in the training set was much greater than of those excluded from the training set, so there was little benefit to phenotyping only a subset of the lines genotyped. Finally, observed prediction accuracies in the simulation compared well to calculated prediction accuracies, indicating these theoretical formulas are useful for making resource allocation

  17. Polymorph selection and nanocrystallite rearrangement of calcium carbonate in carboxymethyl chitosan aqueous solution: Thermodynamic and kinetic analysis

    SciTech Connect

    Zhao, Donghui; Zhu, Yingchun; Li, Fang; Ruan, Qichao; Zhang, Shengmao; Zhang, Linlin; Xu, Fangfang

    2010-01-15

    In this article, the polymorph selection of calcium carbonate has been successfully achieved in water-soluble carboxymethyl chitosan aqueous solution at different temperatures (25-95 {sup o}C). Vaterite is formed in carboxymethyl chitosan solution 25 {sup o}C accompanied with trace of calcite, whereas pure aragonite is obtained at 95 {sup o}C. Scanning electron microscopy and transmission electron microscopy analyses show that the products are formed from the recrystallization of nanometer crystallites. Thermodynamic and kinetic analyses reveal that the polymorph of calcium carbonate is controlled and selected by kinetics in various temperatures. As a heterogeneous nucleator and stabilizing agent, carboxymethyl chitosan changes the nucleation and growth of calcium carbonate from thermodynamic into kinetic control. Under kinetic limitation, the reaction rate of aragonite increases along with the elevating of temperature and surpasses the rate of vaterite above 327 K.

  18. Accuracy of genomic selection for age at puberty in a multi-breed population of tropically adapted beef cattle.

    PubMed

    Farah, M M; Swan, A A; Fortes, M R S; Fonseca, R; Moore, S S; Kelly, M J

    2016-02-01

    Genomic selection is becoming a standard tool in livestock breeding programs, particularly for traits that are hard to measure. Accuracy of genomic selection can be improved by increasing the quantity and quality of data and potentially by improving analytical methods. Adding genotypes and phenotypes from additional breeds or crosses often improves the accuracy of genomic predictions but requires specific methodology. A model was developed to incorporate breed composition estimated from genotypes into genomic selection models. This method was applied to age at puberty data in female beef cattle (as estimated from age at first observation of a corpus luteum) from a mix of Brahman and Tropical Composite beef cattle. In this dataset, the new model incorporating breed composition did not increase the accuracy of genomic selection. However, the breeding values exhibited slightly less bias (as assessed by deviation of regression of phenotype on genomic breeding values from the expected value of 1). Adding additional Brahman animals to the Tropical Composite analysis increased the accuracy of genomic predictions and did not affect the accuracy of the Brahman predictions. PMID:26490440

  19. The Effects of Demography and Long-Term Selection on the Accuracy of Genomic Prediction with Sequence Data

    PubMed Central

    MacLeod, Iona M.; Hayes, Ben J.; Goddard, Michael E.

    2014-01-01

    The use of dense SNPs to predict the genetic value of an individual for a complex trait is often referred to as “genomic selection” in livestock and crops, but is also relevant to human genetics to predict, for example, complex genetic disease risk. The accuracy of prediction depends on the strength of linkage disequilibrium (LD) between SNPs and causal mutations. If sequence data were used instead of dense SNPs, accuracy should increase because causal mutations are present, but demographic history and long-term negative selection also influence accuracy. We therefore evaluated genomic prediction, using simulated sequence in two contrasting populations: one reducing from an ancestrally large effective population size (Ne) to a small one, with high LD common in domestic livestock, while the second had a large constant-sized Ne with low LD similar to that in some human or outbred plant populations. There were two scenarios in each population; causal variants were either neutral or under long-term negative selection. For large Ne, sequence data led to a 22% increase in accuracy relative to ∼600K SNP chip data with a Bayesian analysis and a more modest advantage with a BLUP analysis. This advantage increased when causal variants were influenced by negative selection, and accuracy persisted when 10 generations separated reference and validation populations. However, in the reducing Ne population, there was little advantage for sequence even with negative selection. This study demonstrates the joint influence of demography and selection on accuracy of prediction and improves our understanding of how best to exploit sequence for genomic prediction. PMID:25233989

  20. Optimal energy window selection of a CZT-based small-animal SPECT for quantitative accuracy

    NASA Astrophysics Data System (ADS)

    Park, Su-Jin; Yu, A. Ram; Choi, Yun Young; Kim, Kyeong Min; Kim, Hee-Joung

    2015-05-01

    Cadmium zinc telluride (CZT)-based small-animal single-photon emission computed tomography (SPECT) has desirable characteristics such as superior energy resolution, but data acquisition for SPECT imaging has been widely performed with a conventional energy window. The aim of this study was to determine the optimal energy window settings for technetium-99 m (99mTc) and thallium-201 (201Tl), the most commonly used isotopes in SPECT imaging, using CZT-based small-animal SPECT for quantitative accuracy. We experimentally investigated quantitative measurements with respect to primary count rate, contrast-to-noise ratio (CNR), and scatter fraction (SF) within various energy window settings using Triumph X-SPECT. The two ways of energy window settings were considered: an on-peak window and an off-peak window. In the on-peak window setting, energy centers were set on the photopeaks. In the off-peak window setting, the ratios of energy differences between the photopeak from the lower- and higher-threshold varied from 4:6 to 3:7. In addition, the energy-window width for 99mTc varied from 5% to 20%, and that for 201Tl varied from 10% to 30%. The results of this study enabled us to determine the optimal energy windows for each isotope in terms of primary count rate, CNR, and SF. We selected the optimal energy window that increases the primary count rate and CNR while decreasing SF. For 99mTc SPECT imaging, the energy window of 138-145 keV with a 5% width and off-peak ratio of 3:7 was determined to be the optimal energy window. For 201Tl SPECT imaging, the energy window of 64-85 keV with a 30% width and off-peak ratio of 3:7 was selected as the optimal energy window. Our results demonstrated that the proper energy window should be carefully chosen based on quantitative measurements in order to take advantage of desirable characteristics of CZT-based small-animal SPECT. These results provided valuable reference information for the establishment of new protocol for CZT

  1. The importance of identity-by-state information for the accuracy of genomic selection

    PubMed Central

    2012-01-01

    Background It is commonly assumed that prediction of genome-wide breeding values in genomic selection is achieved by capitalizing on linkage disequilibrium between markers and QTL but also on genetic relationships. Here, we investigated the reliability of predicting genome-wide breeding values based on population-wide linkage disequilibrium information, based on identity-by-descent relationships within the known pedigree, and to what extent linkage disequilibrium information improves predictions based on identity-by-descent genomic relationship information. Methods The study was performed on milk, fat, and protein yield, using genotype data on 35 706 SNP and deregressed proofs of 1086 Italian Brown Swiss bulls. Genome-wide breeding values were predicted using a genomic identity-by-state relationship matrix and a genomic identity-by-descent relationship matrix (averaged over all marker loci). The identity-by-descent matrix was calculated by linkage analysis using one to five generations of pedigree data. Results We showed that genome-wide breeding values prediction based only on identity-by-descent genomic relationships within the known pedigree was as or more reliable than that based on identity-by-state, which implicitly also accounts for genomic relationships that occurred before the known pedigree. Furthermore, combining the two matrices did not improve the prediction compared to using identity-by-descent alone. Including different numbers of generations in the pedigree showed that most of the information in genome-wide breeding values prediction comes from animals with known common ancestors less than four generations back in the pedigree. Conclusions Our results show that, in pedigreed breeding populations, the accuracy of genome-wide breeding values obtained by identity-by-descent relationships was not improved by identity-by-state information. Although, in principle, genomic selection based on identity-by-state does not require pedigree data, it does use the

  2. Thermodynamic analysis of lignocellulosic biofuel production via a biochemical process: guiding technology selection and research focus.

    PubMed

    Sohel, M Imroz; Jack, Michael W

    2011-02-01

    The aim of this paper is to present an exergy analysis of bioethanol production process from lignocellulosic feedstock via a biochemical process to asses the overall thermodynamic efficiency and identify the main loss processes. The thermodynamic efficiency of the biochemical process was found to be 35% and the major inefficiencies of this process were identified as: the combustion of lignin for process heat and power production and the simultaneous scarification and co-fermentation process accounting for 67% and 27% of the lost exergy, respectively. These results were also compared with a previous analysis of a thermochemical process for producing biofuel. Despite fundamental differences, the biochemical and thermochemical processes considered here had similar levels of thermodynamic efficiency. Process heat and power production was the major contributor to exergy loss in both of the processes. Unlike the thermochemical process, the overall efficiency of the biochemical process largely depends on how the lignin is utilized. PMID:21036607

  3. The effects of relatedness and GxE interaction on prediction accuracies in genomic selection: a study in cassava

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Prior to implementation of genomic selection, an evaluation of the potential accuracy of prediction can be obtained by cross validation. In this procedure, a population with both phenotypes and genotypes is split into training and validation sets. The prediction model is fitted using the training se...

  4. Combining solvent engineering and thermodynamic modeling to enhance selectivity during monoglyceride synthesis by lipase-catalyzed esterification.

    PubMed

    Bellot, J C.; Choisnard, L; Castillo, E; Marty, A

    2001-03-01

    Monoglyceride synthesis by Rhyzomucor miehei lipase was investigated via direct esterification between glycerol (adsorbed onto silica gel) and oleic acid in organic solvents. The main difficulty is to avoid the unwanted production of di- and tri-glycerides. It was demonstrated that an increase in solvent polarity, using mixtures of n-hexane and 2-methyl-2-butanol (2M2B), improves drastically the selectivity toward monoglyceride formation. In pure n-hexane, the monoglyceride represents only 6 molar % of the total products at the thermodynamic equilibrium (34 and 60% for di- and tri-glyceride respectively). Use of an equivolume mixture of n-hexane/2M2B enables a product mixture to be obtained containing 94% of monoglyceride at equilibrium (2.4 and 0% for di- and tri-glyceride respectively). This positive effect is counterbalanced by a decrease both in initial velocities and in substrate conversion at thermodynamic equilibrium.A modeling, able to predict the three thermodynamic equilibria governing the 3 consecutive reactions, based on activity coefficient calculations using the UNIFAC model, is proposed. It takes into account both the partition of water between solvent and immobilized catalyst, and the partition of glycerol between solvent and silica gel. A good correlation with experimental data obtained in n-hexane/2M2B mixtures was observed. PMID:11240192

  5. Genomic selection accuracy for grain quality traits in biparental wheat populations

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Genomic selection (GS) is a promising tool for plant and animal breeding that uses genome wide molecular marker data to capture small and large effect quantitative trait loci and predict the genetic value of selection candidates. Genomic selection has been shown previously to have higher prediction ...

  6. Screening Accuracy of Level 2 Autism Spectrum Disorder Rating Scales: A Review of Selected Instruments

    ERIC Educational Resources Information Center

    Norris, Megan; Lecavalier, Luc

    2010-01-01

    The goal of this review was to examine the state of Level 2, caregiver-completed rating scales for the screening of Autism Spectrum Disorders (ASDs) in individuals above the age of three years. We focused on screening accuracy and paid particular attention to comparison groups. Inclusion criteria required that scales be developed post ICD-10, be…

  7. Tailored selection of study individuals to be sequenced in order to improve the accuracy of genotype imputation.

    PubMed

    Peil, Barbara; Kabisch, Maria; Fischer, Christine; Hamann, Ute; Bermejo, Justo Lorenzo

    2015-02-01

    The addition of sequence data from own-study individuals to genotypes from external data repositories, for example, the HapMap, has been shown to improve the accuracy of imputed genotypes. Early approaches for reference panel selection favored individuals who best reflect recombination patterns in the study population. By contrast, a maximization of genetic diversity in the reference panel has been recently proposed. We investigate here a novel strategy to select individuals for sequencing that relies on the characterization of the ancestral kernel of the study population. The simulated study scenarios consisted of several combinations of subpopulations from HapMap. HapMap individuals who did not belong to the study population constituted an external reference panel which was complemented with the sequences of study individuals selected according to different strategies. In addition to a random choice, individuals with the largest statistical depth according to the first genetic principal components were selected. In all simulated scenarios the integration of sequences from own-study individuals increased imputation accuracy. The selection of individuals based on the statistical depth resulted in the highest imputation accuracy for European and Asian study scenarios, whereas random selection performed best for an African-study scenario. Present findings indicate that there is no universal 'best strategy' to select individuals for sequencing. We propose to use the methodology described in the manuscript to assess the advantage of focusing on the ancestral kernel under own study characteristics (study size, genetic diversity, availability and properties of external reference panels, frequency of imputed variants…). PMID:25537753

  8. Feature Selection Has a Large Impact on One-Class Classification Accuracy for MicroRNAs in Plants

    PubMed Central

    Yousef, Malik; Saçar Demirci, Müşerref Duygu; Khalifa, Waleed; Allmer, Jens

    2016-01-01

    MicroRNAs (miRNAs) are short RNA sequences involved in posttranscriptional gene regulation. Their experimental analysis is complicated and, therefore, needs to be supplemented with computational miRNA detection. Currently computational miRNA detection is mainly performed using machine learning and in particular two-class classification. For machine learning, the miRNAs need to be parametrized and more than 700 features have been described. Positive training examples for machine learning are readily available, but negative data is hard to come by. Therefore, it seems prerogative to use one-class classification instead of two-class classification. Previously, we were able to almost reach two-class classification accuracy using one-class classifiers. In this work, we employ feature selection procedures in conjunction with one-class classification and show that there is up to 36% difference in accuracy among these feature selection methods. The best feature set allowed the training of a one-class classifier which achieved an average accuracy of ~95.6% thereby outperforming previous two-class-based plant miRNA detection approaches by about 0.5%. We believe that this can be improved upon in the future by rigorous filtering of the positive training examples and by improving current feature clustering algorithms to better target pre-miRNA feature selection. PMID:27190509

  9. Feature Selection Has a Large Impact on One-Class Classification Accuracy for MicroRNAs in Plants.

    PubMed

    Yousef, Malik; Saçar Demirci, Müşerref Duygu; Khalifa, Waleed; Allmer, Jens

    2016-01-01

    MicroRNAs (miRNAs) are short RNA sequences involved in posttranscriptional gene regulation. Their experimental analysis is complicated and, therefore, needs to be supplemented with computational miRNA detection. Currently computational miRNA detection is mainly performed using machine learning and in particular two-class classification. For machine learning, the miRNAs need to be parametrized and more than 700 features have been described. Positive training examples for machine learning are readily available, but negative data is hard to come by. Therefore, it seems prerogative to use one-class classification instead of two-class classification. Previously, we were able to almost reach two-class classification accuracy using one-class classifiers. In this work, we employ feature selection procedures in conjunction with one-class classification and show that there is up to 36% difference in accuracy among these feature selection methods. The best feature set allowed the training of a one-class classifier which achieved an average accuracy of ~95.6% thereby outperforming previous two-class-based plant miRNA detection approaches by about 0.5%. We believe that this can be improved upon in the future by rigorous filtering of the positive training examples and by improving current feature clustering algorithms to better target pre-miRNA feature selection. PMID:27190509

  10. Accuracy of initial codon selection by aminoacyl-tRNAs on the mRNA-programmed bacterial ribosome

    PubMed Central

    Zhang, Jingji; Ieong, Ka-Weng; Johansson, Magnus; Ehrenberg, Måns

    2015-01-01

    We used a cell-free system with pure Escherichia coli components to study initial codon selection of aminoacyl-tRNAs in ternary complex with elongation factor Tu and GTP on messenger RNA-programmed ribosomes. We took advantage of the universal rate-accuracy trade-off for all enzymatic selections to determine how the efficiency of initial codon readings decreased linearly toward zero as the accuracy of discrimination against near-cognate and wobble codon readings increased toward the maximal asymptote, the d value. We report data on the rate-accuracy variation for 7 cognate, 7 wobble, and 56 near-cognate codon readings comprising about 15% of the genetic code. Their d values varied about 400-fold in the 200–80,000 range depending on type of mismatch, mismatch position in the codon, and tRNA isoacceptor type. We identified error hot spots (d = 200) for U:G misreading in second and U:U or G:A misreading in third codon position by His-tRNAHis and, as also seen in vivo, Glu-tRNAGlu. We suggest that the proofreading mechanism has evolved to attenuate error hot spots in initial selection such as those found here. PMID:26195797

  11. Ligand similarity guided receptor selection enhances docking accuracy and recall for non-nucleoside HIV reverse transcriptase inhibitors.

    PubMed

    Stanton, Richard A; Nettles, James H; Schinazi, Raymond F

    2015-11-01

    Non-nucleoside reverse transcriptase inhibitors (NNRTI) are allosteric inhibitors of human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT), a viral polymerase essential to infection. Despite the availability of >150 NNRTI-bound RT crystal structures, rational design of new NNRTI remains challenging because of the variability of their induced fit, hydrophobic binding patterns. Docking NNRTI yields inconsistent results that vary markedly depending on the receptor structure used, as only 27% of the >20k cross-docking calculations we performed using known NNRTI were accurate. In order to determine if a hospitable receptor for docking could be selected a priori, we evaluated more than 40 chemical descriptors for their ability to pre-select a best receptor for NNRTI cross-docking. The receptor selection was based on similarity scores between the bound- and target-ligands generated by each descriptor. The top descriptors were able to double the probability of cross-docking accuracy over random receptor selection. Additionally, recall of known NNRTI from a large library of similar decoys was increased using the same approach. The results demonstrate the utility of pre-selecting receptors when docking into difficult targets. Graphical Abstract Cross-docking accuracy increases when using chemical descriptors to determine the NNRTI with maximum similarity to the new compound and then docking into its respective receptor. PMID:26450349

  12. Increased prediction accuracy in wheat breeding trials using a marker x environment interaction genomic selection model

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Genomic selection (GS) models use genome-wide genetic information to predict genetic values of candidates for selection. Originally these models were developed without considering genotype ' environment interaction (GE). Several authors have proposed extensions of the cannonical GS model that accomm...

  13. Increased prediction accuracy in wheat breeding trials using a marker x environment interaction genomic selection model

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Genomic selection (GS) models use genome-wide genetic information to predict genetic values of candidates of selection. Originally, these models were developed without considering genotype x environment interaction (GxE). Several authors have proposed extensions of the single-environment GS model th...

  14. Genomic selection accuracy using multi-family prediction models in a wheat breeding program

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Genomic selection (GS) uses genome-wide molecular marker data to predict the genetic value of selection candidates in breeding programs. In plant breeding, the ability to produce large numbers of progeny per cross allows GS to be conducted within each family. However, this approach requires phenotyp...

  15. Differential Water Thermodynamics Determine PI3K-Beta/Delta Selectivity for Solvent-Exposed Ligand Modifications.

    PubMed

    Robinson, Daniel; Bertrand, Thomas; Carry, Jean-Christophe; Halley, Frank; Karlsson, Andreas; Mathieu, Magali; Minoux, Hervé; Perrin, Marc-Antoine; Robert, Benoit; Schio, Laurent; Sherman, Woody

    2016-05-23

    Phosphoinositide 3-kinases (PI3Ks) are involved in important cellular functions and represent desirable targets for drug discovery efforts, especially related to oncology; however, the four PI3K subtypes (α, β, γ, and δ) have highly similar binding sites, making the design of selective inhibitors challenging. A series of inhibitors with selectivity toward the β subtype over δ resulted in compound 3(S), which has entered a phase I/Ib clinical trial for patients with advanced PTEN-deficient cancer. Interestingly, X-ray crystallography revealed that the modifications making inhibitor 3(S) and related compounds selective toward the β-isoform do not interact directly with either PI3Kβ or PI3Kδ, thereby confounding rationalization of the SAR. Here, we apply explicit solvent molecular dynamics and solvent thermodynamic analysis using WaterMap in an effort to understand the unusual affinity and selectivity trends. We find that differences in solvent energetics and water networks, which are modulated upon binding of different ligands, explain the experimental affinity and selectivity trends. This study highlights the critical role of water molecules in molecular recognition and the importance of considering water networks in drug discovery efforts to rationalize and improve selectivity. PMID:27144736

  16. Impact of feature selection on the accuracy and spatial uncertainty of per-field crop classification using Support Vector Machines

    NASA Astrophysics Data System (ADS)

    Löw, F.; Michel, U.; Dech, S.; Conrad, C.

    2013-11-01

    Crop mapping is one major component of agricultural resource monitoring using remote sensing. Yield or water demand modeling requires that both, the total surface that is cultivated and the accurate distribution of crops, respectively is known. Map quality is crucial and influences the model outputs. Although the use of multi-spectral time series data in crop mapping has been acknowledged, the potentially high dimensionality of the input data remains an issue. In this study Support Vector Machines (SVM) are used for crop classification in irrigated landscapes at the object-level. Input to the classifications is 71 multi-seasonal spectral and geostatistical features computed from RapidEye time series. The random forest (RF) feature importance score was used to select a subset of features that achieved optimal accuracies. The relationship between the hard result accuracy and the soft output from the SVM is investigated by employing two measures of uncertainty, the maximum a posteriori probability and the alpha quadratic entropy. Specifically the effect of feature selection on map uncertainty is investigated by looking at the soft outputs of the SVM, in addition to classical accuracy metrics. Overall the SVMs applied to the reduced feature subspaces that were composed of the most informative multi-seasonal features led to a clear increase in classification accuracy up to 4.3%, and to a significant decline in thematic uncertainty. SVM was shown to be affected by feature space size and could benefit from RF-based feature selection. Uncertainty measures from SVM are an informative source of information on the spatial distribution of error in the crop maps.

  17. The effect of tray selection on the accuracy of elastomeric impression materials.

    PubMed

    Gordon, G E; Johnson, G H; Drennon, D G

    1990-01-01

    This study evaluated the accuracy of reproduction of stone casts made from impressions using different tray and impression materials. The tray materials used were an acrylic resin, a thermoplastic, and a plastic. The impression materials used were an additional silicone, a polyether, and a polysulfide. Impressions were made of a stainless steel master die that simulated crown preparations for a fixed partial denture and an acrylic resin model with cross-arch and anteroposterior landmarks in stainless steel that typify clinical intra-arch distances. Impressions of the fixed partial denture simulation were made with all three impression materials and all three tray types. Impressions of the cross-arch and anteroposterior landmarks were made by using all three tray types with only the addition reaction silicone impression material. Impressions were poured at 1 hour with a type IV dental stone. Data were analyzed by using ANOVA with a sample size of five. Results indicated that custom-made trays of acrylic resin and the thermoplastic material performed similarly regarding die accuracy and produced clinically acceptable casts. The stock plastic tray consistently produced casts with greater dimensional change than the two custom trays. PMID:2404101

  18. Detecting recent positive selection with high accuracy and reliability by conditional coalescent tree.

    PubMed

    Wang, Minxian; Huang, Xin; Li, Ran; Xu, Hongyang; Jin, Li; He, Yungang

    2014-11-01

    Studies of natural selection, followed by functional validation, are shedding light on understanding of genetic mechanisms underlying human evolution and adaptation. Classic methods for detecting selection, such as the integrated haplotype score (iHS) and Fay and Wu's H statistic, are useful for candidate gene searching underlying positive selection. These methods, however, have limited capability to localize causal variants in selection target regions. In this study, we developed a novel method based on conditional coalescent tree to detect recent positive selection by counting unbalanced mutations on coalescent gene genealogies. Extensive simulation studies revealed that our method is more robust than many other approaches against biases due to various demographic effects, including population bottleneck, expansion, or stratification, while not sacrificing its power. Furthermore, our method demonstrated its superiority in localizing causal variants from massive linked genetic variants. The rate of successful localization was about 20-40% higher than that of other state-of-the-art methods on simulated data sets. On empirical data, validated functional causal variants of four well-known positive selected genes were all successfully localized by our method, such as ADH1B, MCM6, APOL1, and HBB. Finally, the computational efficiency of this new method was much higher than that of iHS implementations, that is, 24-66 times faster than the REHH package, and more than 10,000 times faster than the original iHS implementation. These magnitudes make our method suitable for applying on large sequencing data sets. Software can be downloaded from https://github.com/wavefancy/scct. PMID:25135945

  19. Imputation of unordered markers and the impact on genomic selection accuracy

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Genomic selection, a breeding method that promises to accelerate rates of genetic gain, requires dense, genome-wide marker data. Genotyping-by-sequencing can generate a large number of de novo markers. However, without a reference genome, these markers are unordered and typically have a large propo...

  20. Impact of marker ascertainment bias on genomic selection accuracy and estimates of genetic diversity

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Genome-wide molecular markers are readily being applied to evaluate genetic diversity in germplasm collections and for making genomic selections in breeding programs. To accurately predict phenotypes and assay genetic diversity, molecular markers should assay a representative sample of the polymorp...

  1. Imputation of unordered markers and the impact on genomic selection accuracy

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Genomic selection, a breeding method that promises to accelerate rates of genetic gain, requires dense, genome-wide marker data. Sequence-based genotyping methods can generate de novo large numbers of markers. However, without a reference genome, these markers are unordered and typically have a lar...

  2. Bayesian approach increases accuracy when selecting cowpea genotypes with high adaptability and phenotypic stability.

    PubMed

    Barroso, L M A; Teodoro, P E; Nascimento, M; Torres, F E; Dos Santos, A; Corrêa, A M; Sagrilo, E; Corrêa, C C G; Silva, F A; Ceccon, G

    2016-01-01

    This study aimed to verify that a Bayesian approach could be used for the selection of upright cowpea genotypes with high adaptability and phenotypic stability, and the study also evaluated the efficiency of using informative and minimally informative a priori distributions. Six trials were conducted in randomized blocks, and the grain yield of 17 upright cowpea genotypes was assessed. To represent the minimally informative a priori distributions, a probability distribution with high variance was used, and a meta-analysis concept was adopted to represent the informative a priori distributions. Bayes factors were used to conduct comparisons between the a priori distributions. The Bayesian approach was effective for selection of upright cowpea genotypes with high adaptability and phenotypic stability using the Eberhart and Russell method. Bayes factors indicated that the use of informative a priori distributions provided more accurate results than minimally informative a priori distributions. PMID:26985961

  3. Accuracy of travel time distribution (TTD) models as affected by TTD complexity, observation errors, and model and tracer selection

    USGS Publications Warehouse

    Green, Christopher T.; Zhang, Yong; Jurgens, Bryant C.; Starn, J. Jeffrey; Landon, Matthew K.

    2014-01-01

    Analytical models of the travel time distribution (TTD) from a source area to a sample location are often used to estimate groundwater ages and solute concentration trends. The accuracies of these models are not well known for geologically complex aquifers. In this study, synthetic datasets were used to quantify the accuracy of four analytical TTD models as affected by TTD complexity, observation errors, model selection, and tracer selection. Synthetic TTDs and tracer data were generated from existing numerical models with complex hydrofacies distributions for one public-supply well and 14 monitoring wells in the Central Valley, California. Analytical TTD models were calibrated to synthetic tracer data, and prediction errors were determined for estimates of TTDs and conservative tracer (NO3−) concentrations. Analytical models included a new, scale-dependent dispersivity model (SDM) for two-dimensional transport from the watertable to a well, and three other established analytical models. The relative influence of the error sources (TTD complexity, observation error, model selection, and tracer selection) depended on the type of prediction. Geological complexity gave rise to complex TTDs in monitoring wells that strongly affected errors of the estimated TTDs. However, prediction errors for NO3− and median age depended more on tracer concentration errors. The SDM tended to give the most accurate estimates of the vertical velocity and other predictions, although TTD model selection had minor effects overall. Adding tracers improved predictions if the new tracers had different input histories. Studies using TTD models should focus on the factors that most strongly affect the desired predictions.

  4. Screening accuracy of Level 2 autism spectrum disorder rating scales. A review of selected instruments.

    PubMed

    Norris, Megan; Lecavalier, Luc

    2010-07-01

    The goal of this review was to examine the state of Level 2, caregiver-completed rating scales for the screening of Autism Spectrum Disorders (ASDs) in individuals above the age of three years. We focused on screening accuracy and paid particular attention to comparison groups. Inclusion criteria required that scales be developed post ICD-10, be ASD-specific, and have published evidence of diagnostic validity in peer-reviewed journals. The five scales reviewed were: the Social Communication Questionnaire (SCQ), Gilliam Autism Rating Scale/Gilliam Autism Rating Scale-Second Edition (GARS/GARS-2), Social Responsiveness Scale (SRS), Autism Spectrum Screening Questionnaire (ASSQ), and Asperger Syndrome Diagnostic Scale (ASDS). Twenty total studies were located, most examining the SCQ. Research on the other scales was limited. Comparisons between scales were few and available evidence of diagnostic validity is scarce for certain subpopulations (e.g., lower functioning individuals, PDDNOS). Overall, the SCQ performed well, the SRS and ASSQ showed promise, and the GARS/GARS-2 and ASDS demonstrated poor sensitivity. This review indicates that Level 2 ASD caregiver-completed rating scales are in need of much more scientific scrutiny. PMID:20591956

  5. Thermodynamics-Based Selection and Design of Creep-Resistant Cast Mg Alloys

    NASA Astrophysics Data System (ADS)

    Abaspour, Saeideh; Cáceres, Carlos H.

    2015-12-01

    Atomic level thermodynamics arguments that account for the generally weak age hardening response while suggesting that extending the athermal regime through short-range order (SRO) is a most feasible path to increasing the creep strength of many current alloys are presented. The tendency, or otherwise, of many solutes to develop SRO in dilute solid solutions rationalizes a number of observations in current multicomponent Mg alloys, and in particular the retention of linear strain hardening at high temperatures, while it disputes the viability of several micromechanisms often considered active, such as pinning of edge dislocations by mobile solute clouds, dynamic precipitation of thermally stable precipitates, or atomic size effects on the diffusivity. Potential solutes are sorted out and ranked based on the sign and value of the enthalpy of mixing of binary solid solutions using the Miedema phenomenological scheme. Due to their large negative energy of mixing and reasonable solubility (>1 at. pct) at ~473 K (~200 °C), Y and Gd appear as the best candidates to increase the creep strength through SRO, followed by Nd and Ca, in close agreement with data reported in the literature. The feasibility of enhancing the age hardening response through homogeneously nucleated, coherent precipitates, in some cases despite the negative energy of mixing of the alloy, or via internally ordered precipitates mimicking those present in Mg-Th alloys is considered by making parallels with the Al-Zn and the Al-Cu alloy systems. The possible optimization of the strengthening of high pressure die cast alloys combining SRO and intergranular eutectics or of heat-treatable cast alloys through internally ordered precipitates and SRO is discussed.

  6. Improved localization accuracy in double-helix point spread function super-resolution fluorescence microscopy using selective-plane illumination

    NASA Astrophysics Data System (ADS)

    Yu, Jie; Cao, Bo; Li, Heng; Yu, Bin; Chen, Danni; Niu, Hanben

    2014-09-01

    Recently, three-dimensional (3D) super resolution imaging of cellular structures in thick samples has been enabled with the wide-field super-resolution fluorescence microscopy based on double helix point spread function (DH-PSF). However, when the sample is Epi-illuminated, much background fluorescence from those excited molecules out-of-focus will reduce the signal-to-noise ratio (SNR) of the image in-focus. In this paper, we resort to a selective-plane illumination strategy, which has been used for tissue-level imaging and single molecule tracking, to eliminate out-of-focus background and to improve SNR and the localization accuracy of the standard DH-PSF super-resolution imaging in thick samples. We present a novel super-resolution microscopy that combine selective-plane illumination and DH-PSF. The setup utilizes a well-defined laser light sheet which theoretical thickness is 1.7μm (FWHM) at 640nm excitation wavelength. The image SNR of DH-PSF microscopy between selective-plane illumination and Epi-illumination are compared. As we expect, the SNR of the DH-PSF microscopy based selective-plane illumination is increased remarkably. So, 3D localization precision of DH-PSF would be improved significantly. We demonstrate its capabilities by studying 3D localizing of single fluorescent particles. These features will provide high thick samples compatibility for future biomedical applications.

  7. Effect of wavelength selection on the accuracy of blood oxygen saturation estimates obtained from photoacoustic images

    NASA Astrophysics Data System (ADS)

    Hochuli, Roman; Beard, Paul C.; Cox, Ben

    2015-03-01

    In photoacoustic tomography (PAT) the image contrast is due to optical absorption, and because of this PAT images are sensitive to changes in blood oxygen saturation (sO2). However, this is not a linear relationship due to the presence of a non-uniform light fluence distribution. In this paper we systematically evaluate the conditions in which an approximate linear inversion scheme-which assumes the internal fluence distribution is unchanged when the absorption coefficient changes-can give accurate estimates of sO2. A numerical phantom of highly vascularised tissue is used to test this assumption. It is shown that using multiple wavelengths over a broad range of the near-infrared spectrum yields inaccurate estimates of oxygenation, while a careful selection of wavelengths in the 620-920nm range is likely to yield more accurate oxygenation values. We demonstrate that a 1D fluence correction obtained by fitting a linear function to the average decay rate in the image can further improve the estimates. However, opting to use these longer wavelengths involves sacrificing signal-to-noise ratio in the image, as the absorption of blood is low in this range. This results in an inherent trade-off between error in the sO2 estimates due to fluence variation and error due to noise. This study shows that the depth to which sO2 can be estimated accurately using a linear approximation is limited in vivo, even with idealised measurements, to at most 3mm. In practice, there will be even greater uncertainties affecting the estimates, e.g., due to bandlimited or partial-view acoustic detection.

  8. A New Class of Advanced Accuracy Satellite Instrumentation (AASI) for the CLARREO Mission: Interferometer Test-bed Tradestudies and Selection

    NASA Astrophysics Data System (ADS)

    Taylor, J. K.; Revercomb, H. E.; Grandmont, F. J.; Buijs, H.; Gero, P. J.; Best, F. A.; Tobin, D. C.; Knuteson, R. O.; Laporte, D. D.

    2009-12-01

    NASA has selected CLARREO (Climate Absolute Radiance and Refractivity Observatory), a climate mission recommended by the 2007 Decadal Survey of the US National Research Council, as a potential new start in 2010. CLARREO will measure spectrally resolved radiance from the earth and atmospheric bending of GPS signals related to atmospheric structure (refractivity) as benchmark measurements of long-term climate change trends. CLARREO will provide more complete spectral and time-of-day coverage and will fly basic physical standards to eliminate the need to assume on-board reference stability. Therefore, the spectral radiances from this mission will also serve as benchmarks to propagate a highly accurate calibration to other space-borne IR instruments. Technology development and risk reduction for the CLARREO mission is being conducted at the Space Science and Engineering Center at the University of Wisconsin-Madison. The objective of this work is to develop and demonstrate the technology necessary to measure IR spectrally resolved radiances (3 - 50 micrometers) with ultra high accuracy (< 0.1 K 3-sigma brightness temperature at scene temperature) for the CLARREO benchmark climate mission. The ultimate benefit to society is irrefutable quantification of climate change and a solid basis for improving climate model forecasts. The proposed work (University of Wisconsin-Madison and Harvard University) was selected for the 2007 NASA Instrument Incubator Program (IIP) and will develop four primary technologies to assure SI traceability on-orbit and demonstrate the ultra high accuracy measurement capability required for CLARREO: (1) On-orbit Absolute Radiance Standard (OARS), a high emissivity blackbody source that uses multiple miniature phase-change cells to provide a revolutionary on-orbit standard with absolute temperature accuracy proven over a wide range of temperatures, (2) On-orbit Cavity Emissivity Modules (OCEMs), providing a source (quantum cascade laser, QCL, or

  9. Thermodynamic, Magnetic, and Superconductivity Properties of Selected Rare Earth - Transition Metal Compounds.

    NASA Astrophysics Data System (ADS)

    Higgins, Bill Edward

    Selected material problems relating to R _2T_{14}B (R = rare earth T = transition metal) and RBa_2 Cu_3O_{ rm x} type materials are studied. Properties central to a basic understanding of desirable characteristics of the material were chosen for study and methods for improving the characteristics devised. Common to both systems is an investigation of the metal gas reactions which each compound undergoes. In R_2T_ {14}B, oxidation is destructive of the material and ways to minimize it, including substitution of chromium at the transition metal site, are developed. Second, the temperature dependence of coercivity in R_2 T_{14}B was shown to depend on the temperature dependence of anisotropy. Materials with a stable temperature dependence of coercivity designed on the basis of this relationship were prepared, and characterized. Finally, the potential of R_2T _{14}B for use as magnetooptic recording media is considered. The R_2 T_{14}B family is promising for this application as it has a large Kerr rotation among other desirable properties. In the RBa_2Cu _3O_{rm x} system oxygen content is important to superconducting properties. Oxygen uptake kinetics are measured for YBa _2Cu_3O _{rm x} as well as Y _{0.5}Na_{0.5 }Ba_2Cu_3 O_{rm x}, YBa_2Cu_{2.5 }Fe_{0.5}O _{rm x} and the Y _{rm 1-y}La _{rm y}Ba_2 Cu_3O_{ rm x} family. Substitution at the rare earth site is found to have little effect on the activation energy of the oxygenation reaction, but substitution at the chain copper site, such as in YBa_2 Cu_{2.5}Fe _{0.5}O_{rm x}, is found to cause a large decrease in the activation energy of oxygen uptake. In addition, the Y_{rm 1-y}La_{rm y} Ba_2Cu_3O _{rm x} system was studied, in order to determine the reason for the anomalously low superconducting transition temperature of LaBa _2Cu_3O_ {rm x} when it is prepared by conventional means. It is likely that the reduced transition temperature comes from disorder of the barium and lanthanum.

  10. Accuracy and reproducibility of the Oxi/Ferm system in identifying a select group of unusual gram-negative bacilli.

    PubMed Central

    Nadler, H; George, H; Barr, J

    1979-01-01

    The Oxi/Ferm (O/F) identification system was compared in a double-blind study to a conventional test battery for the characterization of 96 reference and clinical strains consisting of 83 nonfermentative and 13 oxidase-producing, fermentative gram-negative bacilli. The O/F tube and supplemental tests correctly identified 84% of the nonfermentative and 77% of the oxidase-producing, fermentative bacilli. However, when the supplemental tests were excluded and the biochemical profiles generated by all nine O/F tube reactions were examined, the profile accuracy reached 95% (79 of 83) for the nonfermentative and 93% (12 of 13) for oxidase-producing, fermentative bacilli. Seven of the nine O/F substrate reactions demonstrated less than or equal to 89% agreement with conventional reactions, whereas the urea and arginine reactions provided 82 and 85% agreement, respectively. Replicate O/F tests with six selected organisms demonstrated 97% identification reproducibility and 84% overall substrate reproducibility. The mean O/F identification time was 2.6 days as compared to 3.3 days for the conventional system. Although this study suggests that the O/F system is a convenient, rapid, and accurate alternative to conventional identification methods, several modifications are recommended. PMID:372222

  11. Sulfur-containing hetero-calix[4]pyrroles as mercury(II) cation-selective receptors: thermodynamic aspects.

    PubMed

    de Namor, Angela F Danil; Abbas, Ismail

    2007-05-31

    Two sulfur-containing hybrid calix[4]pyrrole derivatives (III and IV) have been synthesized and fully characterized. Several analytical techniques (1H NMR, conductance measurements, UV-vis spectrophotometry, titration potentiometry, and titration calorimetry) have been used to assess the interaction between these hybrid calixpyrrole receptors and metal cations in acetonitrile and dimethylsulfoxide. The partition constants of calix[4]pyrrole, I, II, and IV in the acetonitrile-hexane solvent system and the solubilities of the ligands in various solvents at 298.15 K were determined. 1H NMR measurements reveal the sites of interaction of calixpyrrole ligands with metal cations in CD3CN. Conductance and UV-vis spectrophotometric measurements were performed to establish the composition of mercury(II) calixpyrrole complexes in acetonitrile at 298.15 K. Titration calorimetry was used to quantitatively assess Hg(II)-calixpyrrole interactions. Thus the thermodynamics of complexation of calixpyrrole ligands with the mercury(II) cation in acetonitrile at 298.15 K are reported. Potentiometric titrations were also used to establish the stepwise stability constants for the complexation of calix[3]thieno[1]pyrrole with the Hg(II) cation in acetonitrile at 298.15 K. The results show that replacement of one or more pyrrole units by thiophene rings in calix[4]pyrrole has tuned significantly the discrimination ability of these ligands between anions and enables the produced hybrid calixpyrroles to bind selectively with Hg(II) in acetonitrile. No interaction was observed between these ligands and other metal cations in acetonitrile. PMID:17477564

  12. Comparison of Accuracy and Efficiency of Directed Scanning and Group-Item Scanning for Augmentative Communication Selection Techniques with Typically Developing Preschoolers

    ERIC Educational Resources Information Center

    Dropik, Patricia L.; Reichle, Joe

    2008-01-01

    Purpose: Directed scanning and group-item scanning both represent options for increased scanning efficiency. This investigation compared accuracy and speed of selection with preschoolers using each scanning method. The study's purpose was to describe performance characteristics of typically developing children and to provide a reliable assessment…

  13. The problem of selecting an optimum frequency for a measuring generator in determining the value of the hydrophysical parameter with a given accuracy

    NASA Technical Reports Server (NTRS)

    Stepanyuk, V. A.

    1974-01-01

    The selection of the optimum frequency for a measuring generator for determining the value of the hydrophysical parameter with a given degree of accuracy is discussed. Methods from information theory for measuring generators are described. Conversion of the frequency of generators into digital form by means of statistical averaging is also described.

  14. Thermodynamic modelling of supercritical water gasification: investigating the effect of biomass composition to aid in the selection of appropriate feedstock material.

    PubMed

    Louw, Jeanne; Schwarz, Cara E; Knoetze, Johannes H; Burger, Andries J

    2014-12-01

    A process model developed in Aspen Plus®, was used for the thermodynamic modelling of supercritical water gasification (SCWG) using a wide variety of biomass materials as feedstock. The influence of the composition of the biomass material (in terms of carbon, hydrogen and oxygen content) on various performance indicators (such as gas yields, cold gas efficiency, calorific value of product gas and heat of reaction), were determined at various temperatures (600, 700 and 800°C) and biomass feed concentrations (5, 15 and 25wt.%). Generalised contour plots, based on the biomass composition, were developed for these performance indicators to provide the thermodynamic limits at various operating conditions. These plots can aid in the selection or screening of potential biomass materials and appropriate operating conditions for SCWG prior to conducting experimental work. PMID:25463777

  15. A quantitative method for evaluating numerical simulation accuracy of time-transient Lamb wave propagation with its applications to selecting appropriate element size and time step.

    PubMed

    Wan, Xiang; Xu, Guanghua; Zhang, Qing; Tse, Peter W; Tan, Haihui

    2016-01-01

    Lamb wave technique has been widely used in non-destructive evaluation (NDE) and structural health monitoring (SHM). However, due to the multi-mode characteristics and dispersive nature, Lamb wave propagation behavior is much more complex than that of bulk waves. Numerous numerical simulations on Lamb wave propagation have been conducted to study its physical principles. However, few quantitative studies on evaluating the accuracy of these numerical simulations were reported. In this paper, a method based on cross correlation analysis for quantitatively evaluating the simulation accuracy of time-transient Lamb waves propagation is proposed. Two kinds of error, affecting the position and shape accuracies are firstly identified. Consequently, two quantitative indices, i.e., the GVE (group velocity error) and MACCC (maximum absolute value of cross correlation coefficient) derived from cross correlation analysis between a simulated signal and a reference waveform, are proposed to assess the position and shape errors of the simulated signal. In this way, the simulation accuracy on the position and shape is quantitatively evaluated. In order to apply this proposed method to select appropriate element size and time step, a specialized 2D-FEM program combined with the proposed method is developed. Then, the proper element size considering different element types and time step considering different time integration schemes are selected. These results proved that the proposed method is feasible and effective, and can be used as an efficient tool for quantitatively evaluating and verifying the simulation accuracy of time-transient Lamb wave propagation. PMID:26315506

  16. Canopy Temperature and Vegetation Indices from High-Throughput Phenotyping Improve Accuracy of Pedigree and Genomic Selection for Grain Yield in Wheat

    PubMed Central

    Rutkoski, Jessica; Poland, Jesse; Mondal, Suchismita; Autrique, Enrique; Pérez, Lorena González; Crossa, José; Reynolds, Matthew; Singh, Ravi

    2016-01-01

    Genomic selection can be applied prior to phenotyping, enabling shorter breeding cycles and greater rates of genetic gain relative to phenotypic selection. Traits measured using high-throughput phenotyping based on proximal or remote sensing could be useful for improving pedigree and genomic prediction model accuracies for traits not yet possible to phenotype directly. We tested if using aerial measurements of canopy temperature, and green and red normalized difference vegetation index as secondary traits in pedigree and genomic best linear unbiased prediction models could increase accuracy for grain yield in wheat, Triticum aestivum L., using 557 lines in five environments. Secondary traits on training and test sets, and grain yield on the training set were modeled as multivariate, and compared to univariate models with grain yield on the training set only. Cross validation accuracies were estimated within and across-environment, with and without replication, and with and without correcting for days to heading. We observed that, within environment, with unreplicated secondary trait data, and without correcting for days to heading, secondary traits increased accuracies for grain yield by 56% in pedigree, and 70% in genomic prediction models, on average. Secondary traits increased accuracy slightly more when replicated, and considerably less when models corrected for days to heading. In across-environment prediction, trends were similar but less consistent. These results show that secondary traits measured in high-throughput could be used in pedigree and genomic prediction to improve accuracy. This approach could improve selection in wheat during early stages if validated in early-generation breeding plots. PMID:27402362

  17. Structure-thermodynamics-antioxidant activity relationships of selected natural phenolic acids and derivatives: an experimental and theoretical evaluation.

    PubMed

    Chen, Yuzhen; Xiao, Huizhi; Zheng, Jie; Liang, Guizhao

    2015-01-01

    Phenolic acids and derivatives have potential biological functions, however, little is known about the structure-activity relationships and the underlying action mechanisms of these phenolic acids to date. Herein we investigate the structure-thermodynamics-antioxidant relationships of 20 natural phenolic acids and derivatives using DPPH• scavenging assay, density functional theory calculations at the B3LYP/6-311++G(d,p) levels of theory, and quantitative structure-activity relationship (QSAR) modeling. Three main working mechanisms (HAT, SETPT and SPLET) are explored in four micro-environments (gas-phase, benzene, water and ethanol). Computed thermodynamics parameters (BDE, IP, PDE, PA and ETE) are compared with the experimental radical scavenging activities against DPPH•. Available theoretical and experimental investigations have demonstrated that the extended delocalization and intra-molecular hydrogen bonds are the two main contributions to the stability of the radicals. The C = O or C = C in COOH, COOR, C = CCOOH and C = CCOOR groups, and orthodiphenolic functionalities are shown to favorably stabilize the specific radical species to enhance the radical scavenging activities, while the presence of the single OH in the ortho position of the COOH group disfavors the activities. HAT is the thermodynamically preferred mechanism in the gas phase and benzene, whereas SPLET in water and ethanol. Furthermore, our QSAR models robustly represent the structure-activity relationships of these explored compounds in polar media. PMID:25803685

  18. Structure-Thermodynamics-Antioxidant Activity Relationships of Selected Natural Phenolic Acids and Derivatives: An Experimental and Theoretical Evaluation

    PubMed Central

    Zheng, Jie; Liang, Guizhao

    2015-01-01

    Phenolic acids and derivatives have potential biological functions, however, little is known about the structure-activity relationships and the underlying action mechanisms of these phenolic acids to date. Herein we investigate the structure-thermodynamics-antioxidant relationships of 20 natural phenolic acids and derivatives using DPPH• scavenging assay, density functional theory calculations at the B3LYP/6-311++G(d,p) levels of theory, and quantitative structure-activity relationship (QSAR) modeling. Three main working mechanisms (HAT, SETPT and SPLET) are explored in four micro-environments (gas-phase, benzene, water and ethanol). Computed thermodynamics parameters (BDE, IP, PDE, PA and ETE) are compared with the experimental radical scavenging activities against DPPH•. Available theoretical and experimental investigations have demonstrated that the extended delocalization and intra-molecular hydrogen bonds are the two main contributions to the stability of the radicals. The C = O or C = C in COOH, COOR, C = CCOOH and C = CCOOR groups, and orthodiphenolic functionalities are shown to favorably stabilize the specific radical species to enhance the radical scavenging activities, while the presence of the single OH in the ortho position of the COOH group disfavors the activities. HAT is the thermodynamically preferred mechanism in the gas phase and benzene, whereas SPLET in water and ethanol. Furthermore, our QSAR models robustly represent the structure-activity relationships of these explored compounds in polar media. PMID:25803685

  19. The equation of state for stellar envelopes. IV - Thermodynamic quantities and selected ionization fractions for six elemental mixes

    NASA Technical Reports Server (NTRS)

    Mihalas, Dimitri; Hummer, D. G.; Mihalas, Barbara Weibel; Daeppen, Werner

    1990-01-01

    The free-energy minimization technique in the form developed in the preceding papers in this series is employed to evaluate thermodynamic quantities and ionization fractions on a fine temperature and density grid for six astrophysical mixtures of 15 elements. The mixtures range from that appropriate to super-metal-rich stars, through solar abundance, to that for extreme Population II objects. In this paper, the results for solar abundances are summarized in a form that is illustrative and which facilitates comparison with the results from other equation of state calculations.

  20. Thermodynamic Diagrams

    NASA Astrophysics Data System (ADS)

    Chaston, Scot

    1999-02-01

    Thermodynamic data such as equilibrium constants, standard cell potentials, molar enthalpies of formation, and standard entropies of substances can be a very useful basis for an organized presentation of knowledge in diverse areas of applied chemistry. Thermodynamic data can become particularly useful when incorporated into thermodynamic diagrams that are designed to be easy to recall, to serve as a basis for reconstructing previous knowledge, and to determine whether reactions can occur exergonically or only with the help of an external energy source. Few students in our chemistry-based courses would want to acquire the depth of knowledge or rigor of professional thermodynamicists. But they should nevertheless learn how to make good use of thermodynamic data in their professional occupations that span the chemical, biological, environmental, and medical laboratory fields. This article discusses examples of three thermodynamic diagrams that have been developed for this purpose. They are the thermodynamic energy account (TEA), the total entropy scale, and the thermodynamic scale diagrams. These diagrams help in the teaching and learning of thermodynamics by bringing the imagination into the process of developing a better understanding of abstract thermodynamic functions, and by allowing the reader to keep track of specialist thermodynamic discourses in the literature.

  1. Computational investigations of the thermodynamic properties of size-selected water and Ar-water clusters: high-pressure transitions.

    PubMed

    Vítek, Aleš; Arismendi-Arrieta, D J; Rodríguez-Cantano, R; Prosmiti, R; Villarreal, P; Kalus, R; Delgado-Barrio, G

    2015-04-14

    Classical parallel-tempering Monte Carlo simulations in the isothermal-isobaric ensemble were carried out for the (H2O)20 and Ar(H2O)20 clusters, over a wide range of temperatures (30-1000 K) and pressures (3 kPa-10 GPa) in order to study their thermodynamic properties and structural changes. The TIP4P/ice water model is employed for the water-water interactions, while both semiempirical and ab initio-based potentials are used to model the interaction between the rare-gas atoms and the water molecules. Temperature-pressure phase diagrams for these cluster systems were constructed by employing a two-dimensional multiple-histogram method. Structural changes were detected by analyzing the heat capacity landscape and the Pearson correlation coefficient profile for the interaction energy and volume. Those at high pressure correspond to solid-to-solid transitions and are found to be related to clathrate-like cages around the Ar atom. It is also shown that the formation and thermodynamic stability of such structures are determined by the intermolecular interaction between the rare-gas atoms and the host water molecules. PMID:25745673

  2. Measurements of thermodynamic and optical properties of selected aqueous organic and organic-inorganic mixtures of atmospheric relevance.

    PubMed

    Lienhard, Daniel M; Bones, David L; Zuend, Andreas; Krieger, Ulrich K; Reid, Jonathan P; Peter, Thomas

    2012-10-11

    Atmospheric aerosol particles can exhibit liquid solution concentrations supersaturated with respect to the dissolved organic and inorganic species and supercooled with respect to ice. In this study, thermodynamic and optical properties of sub- and supersaturated aqueous solutions of atmospheric interest are presented. The density, refractive index, water activity, ice melting temperatures, and homogeneous ice freezing temperatures of binary aqueous solutions containing L(+)-tartaric acid, tannic acid, and levoglucosan and ternary aqueous solutions containing levoglucosan and one of the salts NH(4)HSO(4), (NH(4))(2)SO(4), and NH(4)NO(3) have been measured in the supersaturated concentration range for the first time. In addition, the density and refractive index of binary aqueous citric acid and raffinose solutions and the glass transition temperatures of binary aqueous L(+)-tartaric acid and levoglucosan solutions have been measured. The data presented here are derived from experiments on single levitated microdroplets and bulk solutions and should find application in thermodynamic and atmospheric aerosol models as well as in food science applications. PMID:22974307

  3. ZCURVE 3.0: identify prokaryotic genes with higher accuracy as well as automatically and accurately select essential genes.

    PubMed

    Hua, Zhi-Gang; Lin, Yan; Yuan, Ya-Zhou; Yang, De-Chang; Wei, Wen; Guo, Feng-Biao

    2015-07-01

    In 2003, we developed an ab initio program, ZCURVE 1.0, to find genes in bacterial and archaeal genomes. In this work, we present the updated version (i.e. ZCURVE 3.0). Using 422 prokaryotic genomes, the average accuracy was 93.7% with the updated version, compared with 88.7% with the original version. Such results also demonstrate that ZCURVE 3.0 is comparable with Glimmer 3.02 and may provide complementary predictions to it. In fact, the joint application of the two programs generated better results by correctly finding more annotated genes while also containing fewer false-positive predictions. As the exclusive function, ZCURVE 3.0 contains one post-processing program that can identify essential genes with high accuracy (generally >90%). We hope ZCURVE 3.0 will receive wide use with the web-based running mode. The updated ZCURVE can be freely accessed from http://cefg.uestc.edu.cn/zcurve/ or http://tubic.tju.edu.cn/zcurveb/ without any restrictions. PMID:25977299

  4. An Analysis of the Selected Materials Used in Step Measurements During Pre-Fits of Thermal Protection System Tiles and the Accuracy of Measurements Made Using These Selected Materials

    NASA Technical Reports Server (NTRS)

    Kranz, David William

    2010-01-01

    The goal of this research project was be to compare and contrast the selected materials used in step measurements during pre-fits of thermal protection system tiles and to compare and contrast the accuracy of measurements made using these selected materials. The reasoning for conducting this test was to obtain a clearer understanding to which of these materials may yield the highest accuracy rate of exacting measurements in comparison to the completed tile bond. These results in turn will be presented to United Space Alliance and Boeing North America for their own analysis and determination. Aerospace structures operate under extreme thermal environments. Hot external aerothermal environments in high Mach number flights lead to high structural temperatures. The differences between tile heights from one to another are very critical during these high Mach reentries. The Space Shuttle Thermal Protection System is a very delicate and highly calculated system. The thermal tiles on the ship are measured to within an accuracy of .001 of an inch. The accuracy of these tile measurements is critical to a successful reentry of an orbiter. This is why it is necessary to find the most accurate method for measuring the height of each tile in comparison to each of the other tiles. The test results indicated that there were indeed differences in the selected materials used in step measurements during prefits of Thermal Protection System Tiles and that Bees' Wax yielded a higher rate of accuracy when compared to the baseline test. In addition, testing for experience level in accuracy yielded no evidence of difference to be found. Lastly the use of the Trammel tool over the Shim Pack yielded variable difference for those tests.

  5. Thermodynamic data for modeling acid mine drainage problems: compilation and estimation of data for selected soluble iron-sulfate minerals

    USGS Publications Warehouse

    Hemingway, Bruch S.; Seal, Robert R., II; Chou, I-Ming

    2002-01-01

    Enthalpy of formation, Gibbs energy of formation, and entropy values have been compiled from the literature for the hydrated ferrous sulfate minerals melanterite, rozenite, and szomolnokite, and a variety of other hydrated sulfate compounds. On the basis of this compilation, it appears that there is no evidence for an excess enthalpy of mixing for sulfate-H2O systems, except for the first H2O molecule of crystallization. The enthalpy and Gibbs energy of formation of each H2O molecule of crystallization, except the first, in the iron(II) sulfate - H2O system is -295.15 and -238.0 kJ?mol-1, respectively. The absence of an excess enthalpy of mixing is used as the basis for estimating thermodynamic values for a variety of ferrous, ferric, and mixed-valence sulfate salts of relevance to acid-mine drainage systems.

  6. Interfacial engineering of solution-processed Ni nanochain-SiOx (x < 2) cermets towards thermodynamically stable, anti-oxidation solar selective absorbers

    NASA Astrophysics Data System (ADS)

    Yu, Xiaobai; Wang, Xiaoxin; Zhang, Qinglin; Liu, Jifeng

    2016-04-01

    Cermet solar thermal selective absorber coatings are an important component of high-efficiency concentrated solar power (CSP) receivers. The oxidation of the metal nanoparticles in cermet solar absorbers is a great challenge for vacuum-free operation. Recently, we have demonstrated that oxidation is kinetically retarded in solution processed, high-optical-performance Ni nanochain-SiOx cermet system compared to conventional Ni-Al2O3 system when annealed in air at 450-600 °C for several hours. However, for long-term, high-temperature applications in CSP systems, thermodynamically stable antioxidation behavior is highly desirable, which requires new mechanisms beyond kinetically reducing the oxidation rate. Towards this goal, in this paper, we demonstrate that pre-operation annealing of Ni nanochain-SiOx cermets at 900 °C in N2 forms the thermodynamically stable orthorhombic phase of NiSi at the Ni/SiOx interfaces, leading to self-terminated oxidation at 550 °C in air due to this interfacial engineering. In contrast, pre-operation annealing at a lower temperature of 750 °C in N2 (as conducted in our previous work) cannot achieve interfacial NiSi formation directly, and further annealing in air at 450-600 °C for >4 h only leads to the formation of the less stable (metastable) hexagonal phase of NiSi. Therefore, the high-temperature pre-operation annealing is critical to form the desirable orthorhombic phase of NiSi at Ni/SiOx interfaces towards thermodynamically stable antioxidation behavior. Remarkably, with this improved interfacial engineering, the oxidation of 80-nm-diameter Ni nanochain-SiOx saturates after annealing at 550 °C in air for 12 h. Additional annealing at 550 °C in air for as long as 20 h (i.e., 32 h air annealing at >550 °C in total) has almost no further impact on the structural or optical properties of the coatings, the latter being very sensitive to any interfacial changes due to the localized surface plasmon resonances of the metal

  7. Improving accuracy of overhanging structures for selective laser melting through reliability characterization of single track formation on thick powder beds

    NASA Astrophysics Data System (ADS)

    Mohanty, Sankhya; Hattel, Jesper H.

    2016-04-01

    Repeatability and reproducibility of parts produced by selective laser melting is a standing issue, and coupled with a lack of standardized quality control presents a major hindrance towards maturing of selective laser melting as an industrial scale process. Consequently, numerical process modelling has been adopted towards improving the predictability of the outputs from the selective laser melting process. Establishing the reliability of the process, however, is still a challenge, especially in components having overhanging structures. In this paper, a systematic approach towards establishing reliability of overhanging structure production by selective laser melting has been adopted. A calibrated, fast, multiscale thermal model is used to simulate the single track formation on a thick powder bed. Single tracks are manufactured on a thick powder bed using same processing parameters, but at different locations in a powder bed and in different laser scanning directions. The difference in melt track widths and depths captures the effect of changes in incident beam power distribution due to location and processing direction. The experimental results are used in combination with numerical model, and subjected to uncertainty and reliability analysis. Cumulative probability distribution functions obtained for melt track widths and depths are found to be coherent with observed experimental values. The technique is subsequently extended for reliability characterization of single layers produced on a thick powder bed without support structures, by determining cumulative probability distribution functions for average layer thickness, sample density and thermal homogeneity.

  8. Multiple Oral Rereading: A Descriptive Study of Its Effects on Reading Speed and Accuracy in Selected First-Grade Children.

    ERIC Educational Resources Information Center

    Moyer, Sandra Brown

    Multiple Oral Rereading (MOR), which involves repeated reading of the same instructional unit, has been found effective in remedial reading instruction. In this study, which was designed to provide basic information about the dynamics of such repetition, 32 first-grade children were selected as subjects on the basis of their ability to read, out…

  9. Accuracy of genomic prediction for BCWD resistance in rainbow trout using different genotyping platforms and genomic selection models

    Technology Transfer Automated Retrieval System (TEKTRAN)

    In this study, we aimed to (1) predict genomic estimated breeding value (GEBV) for bacterial cold water disease (BCWD) resistance by genotyping training (n=583) and validation samples (n=53) with two genotyping platforms (24K RAD-SNP and 49K SNP) and using different genomic selection (GS) models (Ba...

  10. Performance, Accuracy, Data Delivery, and Feedback Methods in Order Selection: A Comparison of Voice, Handheld, and Paper Technologies

    ERIC Educational Resources Information Center

    Ludwig, Timothy D.; Goomas, David T.

    2007-01-01

    Field study was conducted in auto-parts after-market distribution centers where selectors used handheld computers to receive instructions and feedback about their product selection process. A wireless voice-interaction technology was then implemented in a multiple baseline fashion across three departments of a warehouse (N = 14) and was associated…

  11. Prognostic gene signatures for patient stratification in breast cancer - accuracy, stability and interpretability of gene selection approaches using prior knowledge on protein-protein interactions

    PubMed Central

    2012-01-01

    Background Stratification of patients according to their clinical prognosis is a desirable goal in cancer treatment in order to achieve a better personalized medicine. Reliable predictions on the basis of gene signatures could support medical doctors on selecting the right therapeutic strategy. However, during the last years the low reproducibility of many published gene signatures has been criticized. It has been suggested that incorporation of network or pathway information into prognostic biomarker discovery could improve prediction performance. In the meanwhile a large number of different approaches have been suggested for the same purpose. Methods We found that on average incorporation of pathway information or protein interaction data did not significantly enhance prediction performance, but indeed greatly interpretability of gene signatures. Some methods (specifically network-based SVMs) could greatly enhance gene selection stability, but revealed only a comparably low prediction accuracy, whereas Reweighted Recursive Feature Elimination (RRFE) and average pathway expression led to very clearly interpretable signatures. In addition, average pathway expression, together with elastic net SVMs, showed the highest prediction performance here. Results The results indicated that no single algorithm to perform best with respect to all three categories in our study. Incorporating network of prior knowledge into gene selection methods in general did not significantly improve classification accuracy, but greatly interpretability of gene signatures compared to classical algorithms. PMID:22548963

  12. A thermodynamic approach for selecting operating conditions in the design of reversible solid oxide cell energy systems

    NASA Astrophysics Data System (ADS)

    Wendel, Christopher H.; Kazempoor, Pejman; Braun, Robert J.

    2016-01-01

    Reversible solid oxide cell (ReSOC) systems are being increasingly considered for electrical energy storage, although much work remains before they can be realized, including cell materials development and system design optimization. These systems store electricity by generating a synthetic fuel in electrolysis mode and subsequently recover electricity by electrochemically oxidizing the stored fuel in fuel cell mode. System thermal management is improved by promoting methane synthesis internal to the ReSOC stack. Within this strategy, the cell-stack operating conditions are highly impactful on system performance and optimizing these parameters to suit both operating modes is critical to achieving high roundtrip efficiency. Preliminary analysis shows the thermoneutral voltage to be a useful parameter for analyzing ReSOC systems and the focus of this study is to quantitatively examine how it is affected by ReSOC operating conditions. The results reveal that the thermoneutral voltage is generally reduced by increased pressure, and reductions in temperature, fuel utilization, and hydrogen-to-carbon ratio. Based on the thermodynamic analysis, many different combinations of these operating conditions are expected to promote efficient energy storage. Pressurized systems can achieve high efficiency at higher temperature and fuel utilization, while non-pressurized systems may require lower stack temperature and suffer from reduced energy density.

  13. Highly selective and efficient removal of lead with magnetic nano-adsorbent: Multivariate optimization, isotherm and thermodynamic studies.

    PubMed

    Khani, Rouhollah; Sobhani, Sara; Beyki, Mostafa Hossein

    2016-03-15

    2-Hydroxyethylammonium sulfonate immobilized on γ-Fe2O3 nanoparticles (γ-Fe2O3-2-HEAS) was synthesized by the reaction of n-butylsulfonated γ-Fe2O3 with ethanolamine. The structure of the resulting product was confirmed by fourier transform infrared (FT-IR) spectra, X-ray diffraction (XRD) spectrometry, transmission electron microscopy (TEM), thermogravimetric analysis (TGA), elemental analysis, N2 adsorption-desorption and vibrating sample magnetometer (VSM) techniques. The supported ionic liquid on γ-Fe2O3 was applied as a new and green adsorbent to remove Pb(II) from aqueous solution. The effect of adsorption parameters such as pH, shaking time and amount of the adsorbent were investigated using two level three factor (2(3)) full factorial central composite design with the help of Design-Expert, Stat-Ease Inc. version 9.0 software. The significance of independent variables and their interactions were tested by means of the analysis of variance (ANOVA) with 95% confidence limits (α=0.05). The thermodynamic parameters of the adsorption process are estimated. It is found that the process is exothermic and spontaneous. The Langmuir and Freundlich models have been also applied to evaluate the removal efficiency and the data were correlated well with the Freundlich model. PMID:26724702

  14. Accuracy and Usefulness of Select Methods for Assessing Complete Collection of 24-Hour Urine: A Systematic Review.

    PubMed

    John, Katherine A; Cogswell, Mary E; Campbell, Norm R; Nowson, Caryl A; Legetic, Branka; Hennis, Anselm J M; Patel, Sheena M

    2016-05-01

    Twenty-four-hour urine collection is the recommended method for estimating sodium intake. To investigate the strengths and limitations of methods used to assess completion of 24-hour urine collection, the authors systematically reviewed the literature on the accuracy and usefulness of methods vs para-aminobenzoic acid (PABA) recovery (referent). The percentage of incomplete collections, based on PABA, was 6% to 47% (n=8 studies). The sensitivity and specificity for identifying incomplete collection using creatinine criteria (n=4 studies) was 6% to 63% and 57% to 99.7%, respectively. The most sensitive method for removing incomplete collections was a creatinine index <0.7. In pooled analysis (≥2 studies), mean urine creatinine excretion and volume were higher among participants with complete collection (P<.05); whereas, self-reported collection time did not differ by completion status. Compared with participants with incomplete collection, mean 24-hour sodium excretion was 19.6 mmol higher (n=1781 specimens, 5 studies) in patients with complete collection. Sodium excretion may be underestimated by inclusion of incomplete 24-hour urine collections. None of the current approaches reliably assess completion of 24-hour urine collection. PMID:26726000

  15. Thermodynamic Analysis of the Selectivity Enhancement Obtained by Using Smart Hydrogels That Are Zwitterionic When Detecting Glucose With Boronic Acid Moieties

    PubMed Central

    Horkay, F.; Cho, S. H.; Tathireddy, P.; Rieth, L.; Solzbacher, F.; Magda, J.

    2011-01-01

    Because the boronic acid moiety reversibly binds to sugar molecules and has low cytotoxicity, boronic acid-containing hydrogels are being used in a variety of implantable glucose sensors under development, including sensors based on optical, fluorescence, and swelling pressure measurements. However, some method of glucose selectivity enhancement is often necessary, because isolated boronic acid molecules have a binding constant with glucose that is some forty times smaller than their binding constant with fructose, the second most abundant sugar in the human body. In many cases, glucose selectivity enhancement is obtained by incorporating pendant tertiary amines into the hydrogel network, thereby giving rise to a hydrogel that is zwitterionic at physiological pH. However, the mechanism by which incorporation of tertiary amines confers selectivity enhancement is poorly understood. In order to clarify this mechanism, we use the osmotic deswelling technique to compare the thermodynamic interactions of glucose and fructose with a zwitterionic smart hydrogel containing boronic acid moieties. We also investigate the change in the structure of the hydrogel that occurs when it binds to glucose or to fructose using the technique of small angle neutron scattering. PMID:22190765

  16. Thermodynamic holography

    PubMed Central

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

    2015-01-01

    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. PMID:26478214

  17. Thermodynamic holography.

    PubMed

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

    2015-01-01

    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. PMID:26478214

  18. Thermodynamics of Resource Recycling.

    ERIC Educational Resources Information Center

    Hauserman, W. B.

    1988-01-01

    Evaluates the overall economic efficiency of a closed resource cycle. Uses elementary thermodynamic definitions of overall thermal efficiency for determining an economically quantifiable basis. Selects aluminum for investigation and includes a value-entropy diagram for a closed aluminum cycle. (MVL)

  19. Predicting romantic interest and decisions in the very early stages of mate selection: standards, accuracy, and sex differences.

    PubMed

    Fletcher, Garth J O; Kerr, Patrick S G; Li, Norman P; Valentine, Katherine A

    2014-04-01

    In the current study, opposite-sex strangers had 10-min conversations with a possible further date in mind. Based on judgments from partners and observers, three main findings were produced. First, judgments of attractiveness/vitality perceptions (compared with warmth/trustworthiness and status/resources) were the most accurate and were predominant in influencing romantic interest and decisions about further contact. Second, women were more cautious and choosy than men-women underestimated their partner's romantic interest, whereas men exaggerated it, and women were less likely to want further contact. Third, a mediational model found that women (compared with men) were less likely to want further contact because they perceived their partners as possessing less attractiveness/vitality and as falling shorter of their minimum standards of attractiveness/vitality, thus generating lower romantic interest. These novel results are discussed in terms of the mixed findings from prior research, evolutionary psychology, and the functionality of lay psychology in early mate-selection contexts. PMID:24501043

  20. Retentivity, selectivity and thermodynamic behavior of polycyclic aromatic hydrocarbons on charge-transfer and hypercrosslinked stationary phases under conditions of normal phase high performance liquid chromatography.

    PubMed

    Jiang, Ping; Lucy, Charles A

    2016-03-11

    Charge-transfer and hypercrosslinked polystyrene phases offer retention and separation for polycyclic aromatic hydrocarbons (PAHs) and thus have potential for petroleum analysis. The size, shape and planarity selectivity for PAH standards on charge-transfer (DNAP column) and hypercrosslinked polystyrene (HC-Tol and 5HGN columns) phases are different under normal phase liquid chromatography (NPLC). The HC-Tol column behaves like a conventional NPLC column with low retention of PAHs. Retention of PAHs on the DNAP and 5HGN are strong and increases with the number of aromatic rings. The main retention mechanism is through π-π interactions and dipole-induced dipole interaction. Thermodynamics indicates that the retention mechanism of PAHs remains unchanged over the temperature range 20-60°C. In addition, on either DNAP or 5HGN column, both linear and bent PAHs are retained through the same mechanism. But DNAP possesses smaller π-π interaction and higher planarity selectivity than 5HGN for PAHs. This is suggestive that DNAP interacts with PAHs through a disordered phase arrangement, while 5HGN behaves as an ordered adsorption phase. PMID:26879454

  1. Stochastic thermodynamics

    NASA Astrophysics Data System (ADS)

    Eichhorn, Ralf; Aurell, Erik

    2014-04-01

    'Stochastic thermodynamics as a conceptual framework combines the stochastic energetics approach introduced a decade ago by Sekimoto [1] with the idea that entropy can consistently be assigned to a single fluctuating trajectory [2]'. This quote, taken from Udo Seifert's [3] 2008 review, nicely summarizes the basic ideas behind stochastic thermodynamics: for small systems, driven by external forces and in contact with a heat bath at a well-defined temperature, stochastic energetics [4] defines the exchanged work and heat along a single fluctuating trajectory and connects them to changes in the internal (system) energy by an energy balance analogous to the first law of thermodynamics. Additionally, providing a consistent definition of trajectory-wise entropy production gives rise to second-law-like relations and forms the basis for a 'stochastic thermodynamics' along individual fluctuating trajectories. In order to construct meaningful concepts of work, heat and entropy production for single trajectories, their definitions are based on the stochastic equations of motion modeling the physical system of interest. Because of this, they are valid even for systems that are prevented from equilibrating with the thermal environment by external driving forces (or other sources of non-equilibrium). In that way, the central notions of equilibrium thermodynamics, such as heat, work and entropy, are consistently extended to the non-equilibrium realm. In the (non-equilibrium) ensemble, the trajectory-wise quantities acquire distributions. General statements derived within stochastic thermodynamics typically refer to properties of these distributions, and are valid in the non-equilibrium regime even beyond the linear response. The extension of statistical mechanics and of exact thermodynamic statements to the non-equilibrium realm has been discussed from the early days of statistical mechanics more than 100 years ago. This debate culminated in the development of linear response

  2. Influence of Raw Image Preprocessing and Other Selected Processes on Accuracy of Close-Range Photogrammetric Systems According to Vdi 2634

    NASA Astrophysics Data System (ADS)

    Reznicek, J.; Luhmann, T.; Jepping, C.

    2016-06-01

    This paper examines the influence of raw image preprocessing and other selected processes on the accuracy of close-range photogrammetric measurement. The examined processes and features includes: raw image preprocessing, sensor unflatness, distance-dependent lens distortion, extending the input observations (image measurements) by incorporating all RGB colour channels, ellipse centre eccentricity and target detecting. The examination of each effect is carried out experimentally by performing the validation procedure proposed in the German VDI guideline 2634/1. The validation procedure is based on performing standard photogrammetric measurements of high-accurate calibrated measuring lines (multi-scale bars) with known lengths (typical uncertainty = 5 μm at 2 sigma). The comparison of the measured lengths with the known values gives the maximum length measurement error LME, which characterize the accuracy of the validated photogrammetric system. For higher reliability the VDI test field was photographed ten times independently with the same configuration and camera settings. The images were acquired with the metric ALPA 12WA camera. The tests are performed on all ten measurements which gives the possibility to measure the repeatability of the estimated parameters as well. The influences are examined by comparing the quality characteristics of the reference and tested settings.

  3. Short communication: Selecting the most informative mid-infrared spectra wavenumbers to improve the accuracy of prediction models for detailed milk protein content.

    PubMed

    Niero, G; Penasa, M; Gottardo, P; Cassandro, M; De Marchi, M

    2016-03-01

    The objective of this study was to investigate the ability of mid-infrared spectroscopy (MIRS) to predict protein fraction contents of bovine milk samples by applying uninformative variable elimination (UVE) procedure to select the most informative wavenumber variables before partial least squares (PLS) analysis. Reference values (n=114) of protein fractions were measured using reversed-phase HPLC and spectra were acquired through MilkoScan FT6000 (Foss Electric A/S, Hillerød, Denmark). Prediction models were built using the full data set and tested with a leave-one-out cross-validation. Compared with MIRS models developed using standard PLS, the UVE procedure reduced the number of wavenumber variables to be analyzed through PLS regression and improved the accuracy of prediction by 6.0 to 66.7%. Good predictions were obtained for total protein, total casein (CN), and α-CN, which included αS1- and αS2-CN; moderately accurate predictions were observed for κ-CN and total whey protein; and unsatisfactory results were obtained for β-CN, α-lactalbumin, and β-lactoglobulin. Results indicated that UVE combined with PLS is a valid approach to enhance the accuracy of MIRS prediction models for milk protein fractions. PMID:26774721

  4. Thermodynamic Basis of Selectivity in the Interactions of Tissue Inhibitors of Metalloproteinases N-domains with Matrix Metalloproteinases-1, -3, and -14.

    PubMed

    Zou, Haiyin; Wu, Ying; Brew, Keith

    2016-05-20

    The four tissue inhibitors of metalloproteinases (TIMPs) are potent inhibitors of the many matrixins (MMPs), except that TIMP1 weakly inhibits some MMPs, including MMP14. The broad-spectrum inhibition of MMPs by TIMPs and their N-domains (NTIMPs) is consistent with the previous isothermal titration calorimetric finding that their interactions are entropy-driven but differ in contributions from solvent and conformational entropy (ΔSsolv, ΔSconf), estimated using heat capacity changes (ΔCp). Selective engineered NTIMPs have potential applications for treating MMP-related diseases, including cancer and cardiomyopathy. Here we report isothermal titration calorimetric studies of the effects of selectivity-modifying mutations in NTIMP1 and NTIMP2 on the thermodynamics of their interactions with MMP1, MMP3, and MMP14. The weak inhibition of MMP14 by NTIMP1 reflects a large conformational entropy penalty for binding. The T98L mutation, peripheral to the NTIMP1 reactive site, enhances binding by increasing ΔSsolv but also reduces ΔSconf However, the same mutation increases NTIMP1 binding to MMP3 in an interaction that has an unusual positive ΔCp This indicates a decrease in solvent entropy compensated by increased conformational entropy, possibly reflecting interactions involving alternative conformers. The NTIMP2 mutant, S2D/S4A is a selective MMP1 inhibitor through electrostatic effects of a unique MMP-1 arginine. Asp-2 increases reactive site polarity, reducing ΔCp, but increases conformational entropy to maintain strong binding to MMP1. There is a strong negative correlation between ΔSsolv and ΔSconf for all characterized interactions, but the data for each MMP have characteristic ranges, reflecting intrinsic differences in the structures and dynamics of their free and inhibitor-bound forms. PMID:27033700

  5. Thermodynamic analysis of water vapor sorption isotherms and mechanical properties of selected paper-based food packaging materials.

    PubMed

    Rhim, Jong-Whan; Lee, Jun Ho

    2009-01-01

    Adsorption isotherms of 3 selected paper-based packaging materials, that is, vegetable parchment (VP) paper, Kraft paper, and solid-bleached-sulfate (SBS) paperboard, were determined at 3 different temperatures (25, 40, and 50 degrees C). The GAB isotherm model was found to fit adequately for describing experimental adsorption isotherm data for the paper samples. The monolayer moisture content of the paper samples decreased with increase in temperature, which is in the range of 0.0345 to 0.0246, 0.0301 to 0.0238, and 0.0318 to 0.0243 g water/g solid for the MG paper, the Kraft paper, and the SBS paperboard, respectively. The net isosteric heats of sorption (q(st)) for the paper samples decreased exponentially with increase in moisture content after reaching the maximum values of 18.51, 27.39, and 26.80 kJ/mol for the VP paper, the Kraft paper, and the SBS paperboard, respectively, at low-moisture content. The differential enthalpy and entropy of 3 paper samples showed compensation phenomenon with the isokinetic temperature of 399.7 K indicating that water vapor had been adsorbed onto the paper samples with the same mechanism. Depending on the paper material, tensile strength of paper samples was affected by moisture content. PMID:20492112

  6. Entanglement thermodynamics

    NASA Astrophysics Data System (ADS)

    Schliemann, John

    2014-09-01

    We investigate further the relationship between the entanglement spectrum of a composite many-body system and the energy spectrum of a subsystem making use of concepts of canonical thermodynamics. In many important cases the entanglement Hamiltonian is, in the limit of strong coupling between subsystems, proportional to the energy Hamiltonian of the subsystem. The proportionality factor is an appropriately defined coupling parameter, suggesting to interpret the latter as a inverse temperature. We identify a condition on the entanglement Hamiltonian which rigorously guarantees this interpretation to hold and removes any ambiguity in the definition of the entanglement Hamiltonian regarding contributions proportional to the unit operator. Illustrations of our findings are provided by spin ladders of arbitrary spin length, and by bilayer quantum Hall systems at total filling factor ν = 2. Within mean-field description, the latter system realizes an entanglement spectrum of free fermions with just two levels of equal modulus where the analogies to canonical thermodynamics are particularly close.

  7. Descriptive thermodynamics

    NASA Astrophysics Data System (ADS)

    Ford, David; Huntsman, Steven

    2006-06-01

    Thermodynamics (in concert with its sister discipline, statistical physics) can be regarded as a data reduction scheme based on partitioning a total system into a subsystem and a bath that weakly interact with each other. Whereas conventionally, the systems investigated require this form of data reduction in order to facilitate prediction, a different problem also occurs, in the context of communication networks, markets, etc. Such “empirically accessible” systems typically overwhelm observers with the sort of information that in the case of (say) a gas is effectively unobtainable. What is required for such complex interacting systems is not prediction (this may be impossible when humans besides the observer are responsible for the interactions) but rather, description as a route to understanding. Still, the need for a thermodynamical data reduction scheme remains. In this paper, we show how an empirical temperature can be computed for finite, empirically accessible systems, and further outline how this construction allows the age-old science of thermodynamics to be fruitfully applied to them.

  8. The relative accuracy of standard estimators for macrofaunal abundance and species richness derived from selected intertidal transect designs used to sample exposed sandy beaches

    NASA Astrophysics Data System (ADS)

    Schoeman, transect designs used to sample exposed sandy beaches D. S.; Wheeler, M.; Wait, M.

    2003-10-01

    In order to ensure that patterns detected in field samples reflect real ecological processes rather than methodological idiosyncrasies, it is important that researchers attempt to understand the consequences of the sampling and analytical designs that they select. This is especially true for sandy beach ecology, which has lagged somewhat behind ecological studies of other intertidal habitats. This paper investigates the performance of routine estimators of macrofaunal abundance and species richness, which are variables that have been widely used to infer predictable patterns of biodiversity across a gradient of beach types. To do this, a total of six shore-normal strip transects were sampled on three exposed, oceanic sandy beaches in the Eastern Cape, South Africa. These transects comprised contiguous quadrats arranged linearly between the spring high and low water marks. Using simple Monte Carlo simulation techniques, data collected from the strip transects were used to assess the accuracy of parameter estimates from different sampling strategies relative to their true values (macrofaunal abundance ranged 595-1369 individuals transect -1; species richness ranged 12-21 species transect -1). Results indicated that estimates from the various transect methods performed in a similar manner both within beaches and among beaches. Estimates for macrofaunal abundance tended to be negatively biased, especially at levels of sampling effort most commonly reported in the literature, and accuracy decreased with decreasing sampling effort. By the same token, estimates for species richness were always negatively biased and were also characterised by low precision. Furthermore, triplicate transects comprising a sampled area in the region of 4 m 2 (as has been previously recommended) are expected to miss more than 30% of the species that occur on the transect. Surprisingly, for both macrofaunal abundance and species richness, estimates based on data from transects sampling quadrats

  9. Genomic Selection and Association Mapping in Rice (Oryza sativa): Effect of Trait Genetic Architecture, Training Population Composition, Marker Number and Statistical Model on Accuracy of Rice Genomic Selection in Elite, Tropical Rice Breeding Lines

    PubMed Central

    Spindel, Jennifer; Begum, Hasina; Akdemir, Deniz; Virk, Parminder; Collard, Bertrand; Redoña, Edilberto; Atlin, Gary; Jannink, Jean-Luc; McCouch, Susan R.

    2015-01-01

    Genomic Selection (GS) is a new breeding method in which genome-wide markers are used to predict the breeding value of individuals in a breeding population. GS has been shown to improve breeding efficiency in dairy cattle and several crop plant species, and here we evaluate for the first time its efficacy for breeding inbred lines of rice. We performed a genome-wide association study (GWAS) in conjunction with five-fold GS cross-validation on a population of 363 elite breeding lines from the International Rice Research Institute's (IRRI) irrigated rice breeding program and herein report the GS results. The population was genotyped with 73,147 markers using genotyping-by-sequencing. The training population, statistical method used to build the GS model, number of markers, and trait were varied to determine their effect on prediction accuracy. For all three traits, genomic prediction models outperformed prediction based on pedigree records alone. Prediction accuracies ranged from 0.31 and 0.34 for grain yield and plant height to 0.63 for flowering time. Analyses using subsets of the full marker set suggest that using one marker every 0.2 cM is sufficient for genomic selection in this collection of rice breeding materials. RR-BLUP was the best performing statistical method for grain yield where no large effect QTL were detected by GWAS, while for flowering time, where a single very large effect QTL was detected, the non-GS multiple linear regression method outperformed GS models. For plant height, in which four mid-sized QTL were identified by GWAS, random forest produced the most consistently accurate GS models. Our results suggest that GS, informed by GWAS interpretations of genetic architecture and population structure, could become an effective tool for increasing the efficiency of rice breeding as the costs of genotyping continue to decline. PMID:25689273

  10. Natural thermodynamics

    NASA Astrophysics Data System (ADS)

    Annila, Arto

    2016-02-01

    The principle of increasing entropy is derived from statistical physics of open systems assuming that quanta of actions, as undividable basic build blocks, embody everything. According to this tenet, all systems evolve from one state to another either by acquiring quanta from their surroundings or by discarding quanta to the surroundings in order to attain energetic balance in least time. These natural processes result in ubiquitous scale-free patterns: skewed distributions that accumulate in a sigmoid manner and hence span log-log scales mostly as straight lines. Moreover, the equation for least-time motions reveals that evolution is by nature a non-deterministic process. Although the obtained insight in thermodynamics from the notion of quanta in motion yields nothing new, it accentuates that contemporary comprehension is impaired when modeling evolution as a computable process by imposing conservation of energy and thereby ignoring that quantum of actions are the carriers of energy from the system to its surroundings.

  11. Advances in thermodynamics

    SciTech Connect

    Sieniutycz, S. ); Salamon, P. )

    1990-01-01

    This book covers: nonequilibrium thermodynamics for solar energy applications; finite-time thermodynamics as applied to solar power conversion; thermodynamics and economics; exergy analysis; and an analysis of cumulative exergy consumption and exergy losses.

  12. Thermodynamic interpolation

    SciTech Connect

    Maiden, D E

    1998-10-01

    A method for constructing bicubic interpolation polynomials for the pressure P and internal energy E that are thermodynamically consistent at the mesh ponts and continuous across mesh boundaries is presented. The slope boundary conditions for the pressure and energy are derived from finite differences of the data and from Maxwell's consistency relation. Monotonicity of the sound speed and the specific heat is obtained by a bilinear interpolation of the slopes of the tabulated data. Monotonicity of the functions near steep gradients may be achieved by mesh refinement or by using a non-consistent bilinear to the data. Mesh refinement is very efficient for uniform-linear or uniform-logarithmic spaced data because a direct table lookup can be used. The direct method was compared to binary search and was 37 percent faster for logarithmic-spaced data and 106 percent faster for linear-spaced data. This improvement in speed is very important in the radiation-transport opacity-lookup part of the calculation. Interpolation in P-E space, with mesh refinement, can be made simple, robust, and conserve energy. In the final analysis the interpolation of the free energy and entropy (Maiden and Cook) remains a competitor.

  13. Thermodynamics of Radiation Modes

    ERIC Educational Resources Information Center

    Pina, Eduardo; de la Selva, Sara Maria Teresa

    2010-01-01

    We study the equilibrium thermodynamics of the electromagnetic radiation in a cavity of a given volume and temperature. We found three levels of description, the thermodynamics of one mode, the thermodynamics of the distribution of frequencies in a band by summing over the frequencies in it and the global thermodynamics by summing over all the…

  14. Thermodynamics. II - The extended thermodynamic system

    NASA Technical Reports Server (NTRS)

    Zeleznik, F. J.

    1981-01-01

    The algebraic theory of thermodynamics developed in a previous paper is extended to include the algebraic structure that arises from the introduction of a physical body into the theory. The extension is based on very general definitions of both the thermodynamic states of a body and subsystems of that body. The algebraic analysis, which includes bodies in nonuniform states, shows that the set of all thermodynamic states of a body has the same algebraic structure as the set of thermodynamic states and that composite systems are induced by the algebraic structure of thermodynamic states. The analysis also justifies a variational treatment of thermodynamic bodies in uniform as well as nonuniform states. The variational calculation includes all conventional methods of calculation as special cases and helps to illuminate the origin and interpretation of the electrochemical potential.

  15. Use of thermodynamic sorption models to derive radionuclide Kd values for performance assessment: Selected results and recommendations of the NEA sorption project

    USGS Publications Warehouse

    Ochs, M.; Davis, J.A.; Olin, M.; Payne, T.E.; Tweed, C.J.; Askarieh, M.M.; Altmann, S.

    2006-01-01

    For the safe final disposal and/or long-term storage of radioactive wastes, deep or near-surface underground repositories are being considered world-wide. A central safety feature is the prevention, or sufficient retardation, of radionuclide (RN) migration to the biosphere. To this end, radionuclide sorption is one of the most important processes. Decreasing the uncertainty in radionuclide sorption may contribute significantly to reducing the overall uncertainty of a performance assessment (PA). For PA, sorption is typically characterised by distribution coefficients (Kd values). The conditional nature of Kd requires different estimates of this parameter for each set of geochemical conditions of potential relevance in a RN's migration pathway. As it is not feasible to measure sorption for every set of conditions, the derivation of Kd for PA must rely on data derived from representative model systems. As a result, uncertainty in Kd is largely caused by the need to derive values for conditions not explicitly addressed in experiments. The recently concluded NEA Sorption Project [1] showed that thermodynamic sorption models (TSMs) are uniquely suited to derive K d as a function of conditions, because they allow a direct coupling of sorption with variable solution chemistry and mineralogy in a thermodynamic framework. The results of the project enable assessment of the suitability of various TSM approaches for PA-relevant applications as well as of the potential and limitations of TSMs to model RN sorption in complex systems. ?? by Oldenbourg Wissenschaftsverlag.

  16. Psychology Textbooks: Examining Their Accuracy

    ERIC Educational Resources Information Center

    Steuer, Faye B.; Ham, K. Whitfield, II

    2008-01-01

    Sales figures and recollections of psychologists indicate textbooks play a central role in psychology students' education, yet instructors typically must select texts under time pressure and with incomplete information. Although selection aids are available, none adequately address the accuracy of texts. We describe a technique for sampling…

  17. Measuring Thermodynamic Length

    SciTech Connect

    Crooks, Gavin E

    2007-09-07

    Thermodynamic length is a metric distance between equilibrium thermodynamic states. Among other interesting properties, this metric asymptotically bounds the dissipation induced by a finite time transformation of a thermodynamic system. It is also connected to the Jensen-Shannon divergence, Fisher information, and Rao's entropy differential metric. Therefore, thermodynamic length is of central interestin understanding matter out of equilibrium. In this Letter, we will consider how to denethermodynamic length for a small system described by equilibrium statistical mechanics and how to measure thermodynamic length within a computer simulation. Surprisingly, Bennett's classic acceptance ratio method for measuring free energy differences also measures thermodynamic length.

  18. A method for the selection of a functional form for a thermodynamic equation of state using weighted linear least squares stepwise regression

    NASA Technical Reports Server (NTRS)

    Jacobsen, R. T.; Stewart, R. B.; Crain, R. W., Jr.; Rose, G. L.; Myers, A. F.

    1976-01-01

    A method was developed for establishing a rational choice of the terms to be included in an equation of state with a large number of adjustable coefficients. The methods presented were developed for use in the determination of an equation of state for oxygen and nitrogen. However, a general application of the methods is possible in studies involving the determination of an optimum polynomial equation for fitting a large number of data points. The data considered in the least squares problem are experimental thermodynamic pressure-density-temperature data. Attention is given to a description of stepwise multiple regression and the use of stepwise regression in the determination of an equation of state for oxygen and nitrogen.

  19. Enhancement of the spectral selectivity of complex samples by measuring them in a frozen state at low temperatures in order to improve accuracy for quantitative analysis. Part II. Determination of viscosity for lube base oils using Raman spectroscopy.

    PubMed

    Kim, Mooeung; Chung, Hoeil

    2013-03-01

    The use of selectivity-enhanced Raman spectra of lube base oil (LBO) samples achieved by the spectral collection under frozen conditions at low temperatures was effective for improving accuracy for the determination of the kinematic viscosity at 40 °C (KV@40). A collection of Raman spectra from samples cooled around -160 °C provided the most accurate measurement of KV@40. Components of the LBO samples were mainly long-chain hydrocarbons with molecular structures that were deformable when these were frozen, and the different structural deformabilities of the components enhanced spectral selectivity among the samples. To study the structural variation of components according to the change of sample temperature from cryogenic to ambient condition, n-heptadecane and pristane (2,6,10,14-tetramethylpentadecane) were selected as representative components of LBO samples, and their temperature-induced spectral features as well as the corresponding spectral loadings were investigated. A two-dimensional (2D) correlation analysis was also employed to explain the origin for the improved accuracy. The asynchronous 2D correlation pattern was simplest at the optimal temperature, indicating the occurrence of distinct and selective spectral variations, which enabled the variation of KV@40 of LBO samples to be more accurately assessed. PMID:23342358

  20. Effect of optical digitizer selection on the application accuracy of a surgical localization system-a quantitative comparison between the OPTOTRAK and flashpoint tracking systems

    NASA Technical Reports Server (NTRS)

    Li, Q.; Zamorano, L.; Jiang, Z.; Gong, J. X.; Pandya, A.; Perez, R.; Diaz, F.

    1999-01-01

    Application accuracy is a crucial factor for stereotactic surgical localization systems, in which space digitization camera systems are one of the most critical components. In this study we compared the effect of the OPTOTRAK 3020 space digitization system and the FlashPoint Model 3000 and 5000 3D digitizer systems on the application accuracy for interactive localization of intracranial lesions. A phantom was mounted with several implantable frameless markers which were randomly distributed on its surface. The target point was digitized and the coordinates were recorded and compared with reference points. The differences from the reference points represented the deviation from the "true point." The root mean square (RMS) was calculated to show the differences, and a paired t-test was used to analyze the results. The results with the phantom showed that, for 1-mm sections of CT scans, the RMS was 0.76 +/- 0. 54 mm for the OPTOTRAK system, 1.23 +/- 0.53 mm for the FlashPoint Model 3000 3D digitizer system, and 1.00 +/- 0.42 mm for the FlashPoint Model 5000 system. These preliminary results showed that there is no significant difference between the three tracking systems, and, from the quality point of view, they can all be used for image-guided surgery procedures. Copyright 1999 Wiley-Liss, Inc.

  1. Increasing the Accuracy in the Measurement of the Minor Isotopes of Uranium: Care in Selection of Reference Materials, Baselines and Detector Calibration

    NASA Astrophysics Data System (ADS)

    Poths, J.; Koepf, A.; Boulyga, S. F.

    2008-12-01

    The minor isotopes of uranium (U-233, U-234, U-236) are increasingly useful for tracing a variety of processes: movement of anthropogenic nuclides in the environment (ref 1), sources of uranium ores (ref 2), and nuclear material attribution (ref 3). We report on improved accuracy for U-234/238 and U-236/238 by supplementing total evaporation protocol TIMS measurement on Faraday detectors (ref 4)with multiplier measurement for the minor isotopes. Measurement of small signals on Faraday detectors alone is limited by noise floors of the amplifiers and accurate measurement of the baseline offsets. The combined detector approach improves the reproducibility to better than ±1% (relative) for the U-234/238 at natural abundance, and yields a detection limit for U-236/U-238 of <0.2 ppm. We have quantified contribution of different factors to the uncertainties associated with these peak jumping measurement on a single detector, with an aim of further improvement. The uncertainties in the certified values for U-234 and U-236 in the uranium standard NBS U005, if used for mass bias correction, dominates the uncertainty in their isotopic ratio measurements. Software limitations in baseline measurement drives the detection limit for the U-236/U-238 ratio. This is a topic for discussion with the instrument manufacturers. Finally, deviation from linearity of the response of the electron multiplier with count rate limits the accuracy and reproducibility of these minor isotope measurements. References: (1) P. Steier et al(2008) Nuc Inst Meth(B), 266, 2246-2250. (2) E. Keegan et al (2008) Appl Geochem 23, 765-777. (3) K. Mayer et al (1998) IAEA-CN-98/11, in Advances in Destructive and Non-destructive Analysis for Environmental Monitoring and Nuclear Forensics. (4) S. Richter and S. Goldberg(2003) Int J Mass Spectrom, 229, 181-197.

  2. Chemical and process thermodynamics

    SciTech Connect

    Kyle, B.G.

    1984-01-01

    The book is intended mainly to be used as a text for undergraduate chemical engineering studies. Presented is a unified and up-to-date treatment of the major chemical and engineering applications of thermodynamics. Special features include a four chapter sequence on phase equilibrium which begins with simple concepts discussions. More difficult concepts are introduced gradually. Partial molar properties and infinite dilution activity coefficients appear toward the end of the sequence. Solution behavior, including activity coefficients via UNIVAC, is covered. Chapter 14 discusses heat exchange, separation processes, and second law analysis of chemical processes. Chapter 12 provides a firm foundation for chemical equilibrium, and Chapter 13 includes complex chemical equilibrium and free energy minimization. A selection of end-of-chapter problems is included to help the student apply principles and concepts in practical situations.

  3. Thermodynamic properties for bunsenite, NiO, magnetite, Fe3O4, and hematite, Fe2O3, with comments on selected oxygen buffer reactions

    USGS Publications Warehouse

    Hemingway, B.S.

    1990-01-01

    Smoothed values of the heat capacities and derived thermodynamic functions are given for bunsenite, magnetite, and hematite for the temperature interval 298.15 to 1800 K. The Gibbs free energy for the reaction Ni + 0.5O2 = NiO is given by the equation ??rG0T = -238.39 + 0.1146T - 3.72 ?? 10-3T ln T and is valid from 298.15 K to 1700 K. The Gibbs free energy (in kJ) of the reaction 2 magnetite + 3 quartz = 3 fayalite + O2 may be calculated from the equation ??rG0T = 474.155 - 0.16120 T in kJ and between 800 and 1400 K. The Gibbs free energy (in kJ) of the reaction 6 hematite = 4 magnetite + O2 may be calculated from the following equations: ??rG0T = 496.215 - 0.27114T, ??rG0T = 514.690 - 0.29753T, ??rG0T = 501.348 - 0.2854T. -from Author

  4. Kinetic, equilibrium and thermodynamic studies on sorption of uranium and thorium from aqueous solutions by a selective impregnated resin containing carminic acid.

    PubMed

    Rahmani-Sani, Abolfazl; Hosseini-Bandegharaei, Ahmad; Hosseini, Seyyed-Hossein; Kharghani, Keivan; Zarei, Hossein; Rastegar, Ayoob

    2015-04-01

    In this work, the removal of uranium and thorium ions from aqueous solutions was studied by solid-liquid extraction using an advantageous extractant-impregnated resin (EIR) prepared by loading carminic acid (CA) onto Amberlite XAD-16 resin beads. Batch sorption experiments using CA/XAD-16 beads for the removal of U(VI) and Th(IV) ions were carried out as a function of several parameters, like equilibration time, metal ion concentration, etc. The equilibrium data obtained from the sorption experiments were adjusted to the Langmuir isotherm model and the calculated maximum sorption capacities in terms of monolayer sorption were in agreement with those obtained from the experiments. The experimental data on the sorption behavior of both metal ions onto the EIR beads fitted well in both Bangham and intra-particle diffusion kinetic models, indicating that the intra-particle diffusion is the rate-controlling step. The thermodynamic studies at different temperatures revealed the feasibility and the spontaneous nature of the sorption process for both uranium and thorium ions. PMID:25576783

  5. Thermodynamics: Frontiers and Foundations.

    2009-07-27

    Version 00 Dr. J.D. Lewins has now released the following new book for free distribution: Thermodynamics: Frontiers and Foundations, Preface by Sir Alan Cottrell Introduction 1. Four-Square Foundations: The Laws of Thermodynamics 2. Maximum Entropy and Minimum Energy: The Master Functions and Equations 3. Ideal Gases and their Applications 4. Real Fluids and Some Applications 5. Van der Waals: A Model for Real Fluids 6. Surface Tension: Bubbles and Drops 7. Inert and Reactive Mixtures;more » An introduction to Chemical Thermodynamics 8. Radiation Thermodynamics: Solar Power Potential 9. Outposts of the Empire 10. A Glimpse into Statistical Thermodynamics Envoi« less

  6. Thermodynamics: Frontiers and Foundations.

    SciTech Connect

    JEFFERY,; LEWINS, D.

    2009-07-27

    Version 00 Dr. J.D. Lewins has now released the following new book for free distribution: Thermodynamics: Frontiers and Foundations, Preface by Sir Alan Cottrell Introduction 1. Four-Square Foundations: The Laws of Thermodynamics 2. Maximum Entropy and Minimum Energy: The Master Functions and Equations 3. Ideal Gases and their Applications 4. Real Fluids and Some Applications 5. Van der Waals: A Model for Real Fluids 6. Surface Tension: Bubbles and Drops 7. Inert and Reactive Mixtures; An introduction to Chemical Thermodynamics 8. Radiation Thermodynamics: Solar Power Potential 9. Outposts of the Empire 10. A Glimpse into Statistical Thermodynamics Envoi

  7. Validation of selected analytical methods using accuracy profiles to assess the impact of a Tobacco Heating System on indoor air quality.

    PubMed

    Mottier, Nicolas; Tharin, Manuel; Cluse, Camille; Crudo, Jean-René; Lueso, María Gómez; Goujon-Ginglinger, Catherine G; Jaquier, Anne; Mitova, Maya I; Rouget, Emmanuel G R; Schaller, Mathieu; Solioz, Jennifer

    2016-09-01

    Studies in environmentally controlled rooms have been used over the years to assess the impact of environmental tobacco smoke on indoor air quality. As new tobacco products are developed, it is important to determine their impact on air quality when used indoors. Before such an assessment can take place it is essential that the analytical methods used to assess indoor air quality are validated and shown to be fit for their intended purpose. Consequently, for this assessment, an environmentally controlled room was built and seven analytical methods, representing eighteen analytes, were validated. The validations were carried out with smoking machines using a matrix-based approach applying the accuracy profile procedure. The performances of the methods were compared for all three matrices under investigation: background air samples, the environmental aerosol of Tobacco Heating System THS 2.2, a heat-not-burn tobacco product developed by Philip Morris International, and the environmental tobacco smoke of a cigarette. The environmental aerosol generated by the THS 2.2 device did not have any appreciable impact on the performances of the methods. The comparison between the background and THS 2.2 environmental aerosol samples generated by smoking machines showed that only five compounds were higher when THS 2.2 was used in the environmentally controlled room. Regarding environmental tobacco smoke from cigarettes, the yields of all analytes were clearly above those obtained with the other two air sample types. PMID:27343591

  8. Thermodynamics of cellular statistical inference

    NASA Astrophysics Data System (ADS)

    Lang, Alex; Fisher, Charles; Mehta, Pankaj

    2014-03-01

    Successful organisms must be capable of accurately sensing the surrounding environment in order to locate nutrients and evade toxins or predators. However, single cell organisms face a multitude of limitations on their accuracy of sensing. Berg and Purcell first examined the canonical example of statistical limitations to cellular learning of a diffusing chemical and established a fundamental limit to statistical accuracy. Recent work has shown that the Berg and Purcell learning limit can be exceeded using Maximum Likelihood Estimation. Here, we recast the cellular sensing problem as a statistical inference problem and discuss the relationship between the efficiency of an estimator and its thermodynamic properties. We explicitly model a single non-equilibrium receptor and examine the constraints on statistical inference imposed by noisy biochemical networks. Our work shows that cells must balance sample number, specificity, and energy consumption when performing statistical inference. These tradeoffs place significant constraints on the practical implementation of statistical estimators in a cell.

  9. BACCHUS: Brussels Automatic Code for Characterizing High accUracy Spectra

    NASA Astrophysics Data System (ADS)

    Masseron, Thomas; Merle, Thibault; Hawkins, Keith

    2016-05-01

    BACCHUS (Brussels Automatic Code for Characterizing High accUracy Spectra) derives stellar parameters (Teff, log g, metallicity, microturbulence velocity and rotational velocity), equivalent widths, and abundances. The code includes on the fly spectrum synthesis, local continuum normalization, estimation of local S/N, automatic line masking, four methods for abundance determinations, and a flagging system aiding line selection. BACCHUS relies on the grid of MARCS model atmospheres, Masseron's model atmosphere thermodynamic structure interpolator, and the radiative transfer code Turbospectrum (ascl:1205.004).

  10. Thermodynamics of the Earth

    NASA Astrophysics Data System (ADS)

    Stacey, Frank D.

    2010-04-01

    Applications of elementary thermodynamic principles to the dynamics of the Earth lead to robust, quantitative conclusions about the tectonic effects that arise from convection. The grand pattern of motion conveys deep heat to the surface, generating mechanical energy with a thermodynamic efficiency corresponding to that of a Carnot engine operating over the adiabatic temperature gradient between the heat source and sink. Referred to the total heat flux derived from the Earth's silicate mantle, the efficiency is 24% and the power generated, 7.7 × 1012 W, causes all the material deformation apparent as plate tectonics and the consequent geological processes. About 3.5% of this is released in seismic zones but little more than 0.2% as seismic waves. Even major earthquakes are only localized hiccups in this motion. Complications that arise from mineral phase transitions can be used to illuminate details of the motion. There are two superimposed patterns of convection, plate subduction and deep mantle plumes, driven by sources of buoyancy, negative and positive respectively, at the top and bottom of the mantle. The patterns of motion are controlled by the viscosity contrasts (>104 : 1) at these boundaries and are self-selected as the least dissipative mechanisms of heat transfer for convection in a body with very strong viscosity variation. Both are subjects of the thermodynamic efficiency argument. Convection also drives the motion in the fluid outer core that generates the geomagnetic field, although in that case there is an important energy contribution by compositional separation, as light solute is rejected by the solidifying inner core and mixed into the outer core, a process referred to as compositional convection. Uncertainty persists over the core energy balance because thermal conduction is a drain on core energy that has been a subject of diverse estimates, with attendant debate over the need for radiogenic heat in the core. The geophysical approach to

  11. QCD thermodynamics and missing hadron states

    NASA Astrophysics Data System (ADS)

    Petreczky, Peter

    2016-03-01

    Equation of State and fluctuations of conserved charges in hot strongly interacting matter are being calculated with increasing accuracy in lattice QCD, and continuum results at physical quark masses become available. At sufficiently low temperature the thermodynamic quantities can be understood in terms of hadron resonance gas model that includes known hadrons and hadronic resonances from Particle Data Book. However, for some quantities it is necessary to include undiscovered hadronic resonances (missing states) that are, however, predicted by quark model and lattice QCD study of hadron spectrum. Thus, QCD thermodynamics can provide indications for the existence of yet undiscovered hadron states.

  12. Thermodynamic Model of Afterburning in Explosions

    SciTech Connect

    Kuhl, A L; Howard, M; Fried, L

    2003-04-23

    Thermodynamic states encountered during afterburning of explosion products gases in air were analyzed with the Cheetah code. Results are displayed in the form of Le Chatelier diagrams: the locus of states of specific internal energy versus temperature, for six different condensed explosives charges. Accuracy of the results was confirmed by comparing the fuel and products curves with the heats of detonation and combustion, and species composition as measured in bomb calorimeter experiments. Results were fit with analytic functions u = f ( T ) suitable for specifying the thermodynamic properties required for gas-dynamic models of afterburning in explosions.

  13. Assessing the impact of end-member selection on the accuracy of satellite-based spatial variability models for actual evapotranspiration estimation

    NASA Astrophysics Data System (ADS)

    Long, Di; Singh, Vijay P.

    2013-05-01

    This study examines the impact of end-member (i.e., hot and cold extremes) selection on the performance and mechanisms of error propagation in satellite-based spatial variability models for estimating actual evapotranspiration, using the triangle, surface energy balance algorithm for land (SEBAL), and mapping evapotranspiration with high resolution and internalized calibration (METRIC) models. These models were applied to the soil moisture-atmosphere coupling experiment site in central Iowa on two Landsat Thematic Mapper/Enhanced Thematic Mapper Plus acquisition dates in 2002. Evaporative fraction (EF, defined as the ratio of latent heat flux to availability energy) estimates from the three models at field and watershed scales were examined using varying end-members. Results show that the end-members fundamentally determine the magnitudes of EF retrievals at both field and watershed scales. The hot and cold extremes exercise a similar impact on the discrepancy between the EF estimates and the ground-based measurements, i.e., given a hot (cold) extreme, the EF estimates tend to increase with increasing temperature of cold (hot) extreme, and decrease with decreasing temperature of cold (hot) extreme. The coefficient of determination between the EF estimates and the ground-based measurements depends principally on the capability of remotely sensed surface temperature (Ts) to capture EF (i.e., depending on the correlation between Ts and EF measurements), being slightly influenced by the end-members. Varying the end-members does not substantially affect the standard deviation and skewness of the EF frequency distributions from the same model at the watershed scale. However, different models generate markedly different EF frequency distributions due to differing model physics, especially the limiting edges of EF defined in the remotely sensed vegetation fraction (fc) and Ts space. In general, the end-members cannot be properly determined because (1) they do not

  14. Genomic selection & association mapping in rice: effect of trait genetic architecture, training population composition, marker number & statistical model on accuracy of rice genomic selection in elite, tropical rice breeding

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Genomic Selection (GS) is a new breeding method in which genome-wide markers are used to predict the breeding value of individuals in a breeding population. GS has been shown to improve breeding efficiency in dairy cattle and several crop plant species, and here we evaluate for the first time its ef...

  15. Thermodynamics and combustion modeling

    NASA Technical Reports Server (NTRS)

    Zeleznik, Frank J.

    1986-01-01

    Modeling fluid phase phenomena blends the conservation equations of continuum mechanics with the property equations of thermodynamics. The thermodynamic contribution becomes especially important when the phenomena involve chemical reactions as they do in combustion systems. The successful study of combustion processes requires (1) the availability of accurate thermodynamic properties for both the reactants and the products of reaction and (2) the computational capabilities to use the properties. A discussion is given of some aspects of the problem of estimating accurate thermodynamic properties both for reactants and products of reaction. Also, some examples of the use of thermodynamic properties for modeling chemically reacting systems are presented. These examples include one-dimensional flow systems and the internal combustion engine.

  16. Thermodynamic estimation: Ionic materials

    SciTech Connect

    Glasser, Leslie

    2013-10-15

    Thermodynamics establishes equilibrium relations among thermodynamic parameters (“properties”) and delineates the effects of variation of the thermodynamic functions (typically temperature and pressure) on those parameters. However, classical thermodynamics does not provide values for the necessary thermodynamic properties, which must be established by extra-thermodynamic means such as experiment, theoretical calculation, or empirical estimation. While many values may be found in the numerous collected tables in the literature, these are necessarily incomplete because either the experimental measurements have not been made or the materials may be hypothetical. The current paper presents a number of simple and relible estimation methods for thermodynamic properties, principally for ionic materials. The results may also be used as a check for obvious errors in published values. The estimation methods described are typically based on addition of properties of individual ions, or sums of properties of neutral ion groups (such as “double” salts, in the Simple Salt Approximation), or based upon correlations such as with formula unit volumes (Volume-Based Thermodynamics). - Graphical abstract: Thermodynamic properties of ionic materials may be readily estimated by summation of the properties of individual ions, by summation of the properties of ‘double salts’, and by correlation with formula volume. Such estimates may fill gaps in the literature, and may also be used as checks of published values. This simplicity arises from exploitation of the fact that repulsive energy terms are of short range and very similar across materials, while coulombic interactions provide a very large component of the attractive energy in ionic systems. Display Omitted - Highlights: • Estimation methods for thermodynamic properties of ionic materials are introduced. • Methods are based on summation of single ions, multiple salts, and correlations. • Heat capacity, entropy

  17. Thermodynamic temperature by primary radiometry.

    PubMed

    Anhalt, Klaus; Machin, Graham

    2016-03-28

    Above the freezing temperature of silver (1234.93 K), the International Temperature Scale of 1990 (ITS-90) gives a temperature, T90, in terms of a defining fixed-point blackbody and Planck's law of thermal radiation in ratio form. Alternatively, by using Planck's law directly, thermodynamic temperature can be determined by applying radiation detectors calibrated in absolute terms for their spectral responsivity. With the advent of high-quality semiconductor photodiodes and the development of high-accuracy cryogenic radiometers during the last two decades radiometric detector standards with very small uncertainties in the range of 0.01-0.02% have been developed for direct, absolute radiation thermometry with uncertainties comparable to those for the realization of the ITS-90. This article gives an overview of a number of design variants of different types of radiometer used for primary radiometry and describes their calibration. Furthermore, details and requirements regarding the experimental procedure for obtaining low uncertainty thermodynamic temperatures with these radiometers are presented, noting that such radiometers can also be used at temperatures well below the silver point. Finally, typical results obtained by these methods are reviewed. PMID:26903102

  18. Generalizing thermodynamic properties of bulk single-walled carbon nanotubes

    PubMed Central

    Rodriguez, Kenneth R.; Nanney, Warren A.; A. Maddux, Cassandra J.; Martínez, Hernán L.

    2014-01-01

    The enthalpy and Gibbs free energy thermodynamical potentials of single walled carbon nanotubes were studied of all types (armchairs, zig-zags, chirals (n>m), and chiral (nthermodynamic potentials were obtained using a previously demonstrated robust method based on semi-empirical PM3 calculations and an extrapolated cluster approach. Those values were used to study the relationship between the thermodynamic potentials and the diameter of the nanotube. Results of this study led to the proposal of a single equation for the thermodynamical potential of ΔHAB298 K or ΔGAB298 K (assembly of nanotubes from atoms) versus the chiral vector indexes n and m for any given nanotube. The equations show a good level of accuracy in predicting thermodynamic potentials for practical applications. PMID:25874156

  19. Generalizing thermodynamic properties of bulk single-walled carbon nanotubes

    SciTech Connect

    Rodriguez, Kenneth R. Nanney, Warren A.; Maddux, Cassandra J.A.; Martínez, Hernán L.; Malone, Marvin A.; Coe, James V.

    2014-12-15

    The enthalpy and Gibbs free energy thermodynamical potentials of single walled carbon nanotubes were studied of all types (armchairs, zig-zags, chirals (n>m), and chiral (nthermodynamic potentials were obtained using a previously demonstrated robust method based on semi-empirical PM3 calculations and an extrapolated cluster approach. Those values were used to study the relationship between the thermodynamic potentials and the diameter of the nanotube. Results of this study led to the proposal of a single equation for the thermodynamical potential of ΔH{sub AB}{sup 298 K} or ΔG{sub AB}{sup 298 K} (assembly of nanotubes from atoms) versus the chiral vector indexes n and m for any given nanotube. The equations show a good level of accuracy in predicting thermodynamic potentials for practical applications.

  20. Generalizing thermodynamic properties of bulk single-walled carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Rodriguez, Kenneth R.; Malone, Marvin A.; Nanney, Warren A.; A. Maddux, Cassandra J.; Coe, James V.; Martínez, Hernán L.

    2014-12-01

    The enthalpy and Gibbs free energy thermodynamical potentials of single walled carbon nanotubes were studied of all types (armchairs, zig-zags, chirals (n>m), and chiral (nthermodynamic potentials were obtained using a previously demonstrated robust method based on semi-empirical PM3 calculations and an extrapolated cluster approach. Those values were used to study the relationship between the thermodynamic potentials and the diameter of the nanotube. Results of this study led to the proposal of a single equation for the thermodynamical potential of Δ HAB 298 K or Δ GAB 298 K (assembly of nanotubes from atoms) versus the chiral vector indexes n and m for any given nanotube. The equations show a good level of accuracy in predicting thermodynamic potentials for practical applications.

  1. Relative accuracy evaluation.

    PubMed

    Zhang, Yan; Wang, Hongzhi; Yang, Zhongsheng; Li, Jianzhong

    2014-01-01

    The quality of data plays an important role in business analysis and decision making, and data accuracy is an important aspect in data quality. Thus one necessary task for data quality management is to evaluate the accuracy of the data. And in order to solve the problem that the accuracy of the whole data set is low while a useful part may be high, it is also necessary to evaluate the accuracy of the query results, called relative accuracy. However, as far as we know, neither measure nor effective methods for the accuracy evaluation methods are proposed. Motivated by this, for relative accuracy evaluation, we propose a systematic method. We design a relative accuracy evaluation framework for relational databases based on a new metric to measure the accuracy using statistics. We apply the methods to evaluate the precision and recall of basic queries, which show the result's relative accuracy. We also propose the method to handle data update and to improve accuracy evaluation using functional dependencies. Extensive experimental results show the effectiveness and efficiency of our proposed framework and algorithms. PMID:25133752

  2. Relative Accuracy Evaluation

    PubMed Central

    Zhang, Yan; Wang, Hongzhi; Yang, Zhongsheng; Li, Jianzhong

    2014-01-01

    The quality of data plays an important role in business analysis and decision making, and data accuracy is an important aspect in data quality. Thus one necessary task for data quality management is to evaluate the accuracy of the data. And in order to solve the problem that the accuracy of the whole data set is low while a useful part may be high, it is also necessary to evaluate the accuracy of the query results, called relative accuracy. However, as far as we know, neither measure nor effective methods for the accuracy evaluation methods are proposed. Motivated by this, for relative accuracy evaluation, we propose a systematic method. We design a relative accuracy evaluation framework for relational databases based on a new metric to measure the accuracy using statistics. We apply the methods to evaluate the precision and recall of basic queries, which show the result's relative accuracy. We also propose the method to handle data update and to improve accuracy evaluation using functional dependencies. Extensive experimental results show the effectiveness and efficiency of our proposed framework and algorithms. PMID:25133752

  3. Accuracy in optical overlay metrology

    NASA Astrophysics Data System (ADS)

    Bringoltz, Barak; Marciano, Tal; Yaziv, Tal; DeLeeuw, Yaron; Klein, Dana; Feler, Yoel; Adam, Ido; Gurevich, Evgeni; Sella, Noga; Lindenfeld, Ze'ev; Leviant, Tom; Saltoun, Lilach; Ashwal, Eltsafon; Alumot, Dror; Lamhot, Yuval; Gao, Xindong; Manka, James; Chen, Bryan; Wagner, Mark

    2016-03-01

    In this paper we discuss the mechanism by which process variations determine the overlay accuracy of optical metrology. We start by focusing on scatterometry, and showing that the underlying physics of this mechanism involves interference effects between cavity modes that travel between the upper and lower gratings in the scatterometry target. A direct result is the behavior of accuracy as a function of wavelength, and the existence of relatively well defined spectral regimes in which the overlay accuracy and process robustness degrades (`resonant regimes'). These resonances are separated by wavelength regions in which the overlay accuracy is better and independent of wavelength (we term these `flat regions'). The combination of flat and resonant regions forms a spectral signature which is unique to each overlay alignment and carries certain universal features with respect to different types of process variations. We term this signature the `landscape', and discuss its universality. Next, we show how to characterize overlay performance with a finite set of metrics that are available on the fly, and that are derived from the angular behavior of the signal and the way it flags resonances. These metrics are used to guarantee the selection of accurate recipes and targets for the metrology tool, and for process control with the overlay tool. We end with comments on the similarity of imaging overlay to scatterometry overlay, and on the way that pupil overlay scatterometry and field overlay scatterometry differ from an accuracy perspective.

  4. Stereotype Accuracy: Toward Appreciating Group Differences.

    ERIC Educational Resources Information Center

    Lee, Yueh-Ting, Ed.; And Others

    The preponderance of scholarly theory and research on stereotypes assumes that they are bad and inaccurate, but understanding stereotype accuracy and inaccuracy is more interesting and complicated than simpleminded accusations of racism or sexism would seem to imply. The selections in this collection explore issues of the accuracy of stereotypes…

  5. Predictive thermodynamics for ionic solids and liquids.

    PubMed

    Glasser, Leslie; Jenkins, H Donald Brooke

    2016-08-21

    The application of thermodynamics is simple, even if the theory may appear intimidating. We describe tools, developed over recent years, which make it easy to estimate often elusive thermodynamic parameter values, generally (but not exclusively) for ionic materials, both solid and liquid, as well as for their solid hydrates and solvates. The tools are termed volume-based thermodynamics (VBT) and thermodynamic difference rules (TDR), supplemented by the simple salt approximation (SSA) and single-ion values for volume, Vm, heat capacity, , entropy, , formation enthalpy, ΔfH°, and Gibbs formation energy, ΔfG°. These tools can be applied to provide values of thermodynamic and thermomechanical properties such as standard enthalpy of formation, ΔfH°, standard entropy, , heat capacity, Cp, Gibbs function of formation, ΔfG°, lattice potential energy, UPOT, isothermal expansion coefficient, α, and isothermal compressibility, β, and used to suggest the thermodynamic feasibility of reactions among condensed ionic phases. Because many of these methods yield results largely independent of crystal structure, they have been successfully extended to the important and developing class of ionic liquids as well as to new and hypothesised materials. Finally, these predictive methods are illustrated by application to K2SnCl6, for which known experimental results are available for comparison. A selection of applications of VBT and TDR is presented which have enabled input, usually in the form of thermodynamics, to be brought to bear on a range of topical problems. Perhaps the most significant advantage of VBT and TDR methods is their inherent simplicity in that they do not require a high level of computational expertise nor expensive high-performance computation tools - a spreadsheet will usually suffice - yet the techniques are extremely powerful and accessible to non-experts. The connection between formula unit volume, Vm, and standard thermodynamic parameters represents a

  6. Thermodynamics: A Stirling effort

    NASA Astrophysics Data System (ADS)

    Horowitz, Jordan M.; Parrondo, Juan M. R.

    2012-02-01

    The realization of a single-particle Stirling engine pushes thermodynamics into stochastic territory where fluctuations dominate, and points towards a better understanding of energy transduction at the microscale.

  7. Electrochemical thermodynamic measurement system

    DOEpatents

    Reynier, Yvan; Yazami, Rachid; Fultz, Brent T.

    2009-09-29

    The present invention provides systems and methods for accurately characterizing thermodynamic and materials properties of electrodes and electrochemical energy storage and conversion systems. Systems and methods of the present invention are configured for simultaneously collecting a suite of measurements characterizing a plurality of interconnected electrochemical and thermodynamic parameters relating to the electrode reaction state of advancement, voltage and temperature. Enhanced sensitivity provided by the present methods and systems combined with measurement conditions that reflect thermodynamically stabilized electrode conditions allow very accurate measurement of thermodynamic parameters, including state functions such as the Gibbs free energy, enthalpy and entropy of electrode/electrochemical cell reactions, that enable prediction of important performance attributes of electrode materials and electrochemical systems, such as the energy, power density, current rate and the cycle life of an electrochemical cell.

  8. The Thermodynamics of Portfolios

    NASA Astrophysics Data System (ADS)

    Piotrowski, E. W.; Sladkowski, J.

    2001-02-01

    We propose a new method of valuation of portfolios and their respective investing strategies. To this end we define a canonical ensemble of portfolios that allows to use the formalism of thermodynamics.

  9. Thermodynamics and Frozen Foods.

    ERIC Educational Resources Information Center

    Kerr, William L.; Reid, David S.

    1993-01-01

    The heat content of a food at a given temperature can be described by the thermodynamic property of enthalpy. Presents a method to construct a simple calorimeter for measuring the enthalpy changes of different foods during freezing. (MDH)

  10. Thermodynamics of Bioreactions.

    PubMed

    Held, Christoph; Sadowski, Gabriele

    2016-06-01

    Thermodynamic principles have been applied to enzyme-catalyzed reactions since the beginning of the 1930s in an attempt to understand metabolic pathways. Currently, thermodynamics is also applied to the design and analysis of biotechnological processes. The key thermodynamic quantity is the Gibbs energy of reaction, which must be negative for a reaction to occur spontaneously. However, the application of thermodynamic feasibility studies sometimes yields positive Gibbs energies of reaction even for reactions that are known to occur spontaneously, such as glycolysis. This article reviews the application of thermodynamics in enzyme-catalyzed reactions. It summarizes the basic thermodynamic relationships used for describing the Gibbs energy of reaction and also refers to the nonuniform application of these relationships in the literature. The review summarizes state-of-the-art approaches that describe the influence of temperature, pH, electrolytes, solvents, and concentrations of reacting agents on the Gibbs energy of reaction and, therefore, on the feasibility and yield of biological reactions. PMID:27276551

  11. THERMODYNAMIC PROPERTIES OF SELECTED HFC REFRIGERANTS

    EPA Science Inventory

    Hydrofluorocarbon (HFC) refrigerants are possible alternatives to replace ozone-depleting chlorofluorocarbon and hydrochlorofluorocarbon (HCFC) refrigerants. The flammability of a proposed new refrigerant is a major consideration in assessing its utility for a particular applicat...

  12. Thermodynamics of Anharmonic Systems: Uncoupled Mode Approximations for Molecules.

    PubMed

    Li, Yi-Pei; Bell, Alexis T; Head-Gordon, Martin

    2016-06-14

    The partition functions, heat capacities, entropies, and enthalpies of selected molecules were calculated using uncoupled mode (UM) approximations, where the full-dimensional potential energy surface for internal motions was modeled as a sum of independent one-dimensional potentials for each mode. The computational cost of such approaches scales the same with molecular size as standard harmonic oscillator vibrational analysis using harmonic frequencies (HO(hf)). To compute thermodynamic properties, a computational protocol for obtaining the energy levels of each mode was established. The accuracy of the UM approximation depends strongly on how the one-dimensional potentials of each modes are defined. If the potentials are determined by the energy as a function of displacement along each normal mode (UM-N), the accuracies of the calculated thermodynamic properties are not significantly improved versus the HO(hf) model. Significant improvements can be achieved by constructing potentials for internal rotations and vibrations using the energy surfaces along the torsional coordinates and the remaining vibrational normal modes, respectively (UM-VT). For hydrogen peroxide and its isotopologs at 300 K, UM-VT captures more than 70% of the partition functions on average. By contrast, the HO(hf) model and UM-N can capture no more than 50%. For a selected test set of C2 to C8 linear and branched alkanes and species with different moieties, the enthalpies calculated using the HO(hf) model, UM-N, and UM-VT are all quite accurate comparing with reference values though the RMS errors of the HO model and UM-N are slightly higher than UM-VT. However, the accuracies in entropy calculations differ significantly between these three models. For the same test set, the RMS error of the standard entropies calculated by UM-VT is 2.18 cal mol(-1) K(-1) at 1000 K. By contrast, the RMS error obtained using the HO model and UM-N are 6.42 and 5.73 cal mol(-1) K(-1), respectively. For a test set

  13. Liquid chromatography-high resolution/ high accuracy (tandem) mass spectrometry-based identification of in vivo generated metabolites of the selective androgen receptor modulator ACP-105 for doping control purposes.

    PubMed

    Thevis, Mario; Thomas, Andreas; Piper, Thomas; Krug, Oliver; Delahaut, Philippe; Schänzer, Wilhelm

    2014-01-01

    Selective androgen receptor modulators (SARMs) represent an emerging class of therapeutics which have been prohibited in sport as anabolic agents according to the regulations of the World Anti-Doping Agency (WADA) since 2008. Within the past three years, numerous adverse analytical findings with SARMs in routine doping control samples have been reported despite missing clinical approval of these substances. Hence, preventive doping research concerning the metabolism and elimination of new therapeutic entities of the class of SARMs are vital for efficient and timely sports drug testing programs as banned compounds are most efficiently screened when viable targets (for example, characteristic metabolites) are identified. In the present study, the metabolism of ACP-105, a novel SARM drug candidate, was studied in vivo in rats. Following oral administration, urine samples were collected over a period of seven days and analyzed for metabolic products by Liquid chromatography-high resolution/high accuracy (tandem) mass spectrometry. Samples were subjected to enzymatic hydrolysis prior to liquid-liquid extraction and a total of seven major phase-I metabolites were detected, three of which were attributed to monohydroxylated and four to bishydroxylated ACP-105. The hydroxylation sites were assigned by means of diagnostic product ions and respective dissociation pathways of the analytes following positive or negative ionization and collisional activation as well as selective chemical derivatization. The identified metabolites were used as target compounds to investigate their traceability in a rat elimination urine samples study and monohydroxylated and bishydroxylated species were detectable for up to four and six days post-administration, respectively. PMID:24881457

  14. Thermodynamics of Biological Processes

    PubMed Central

    Garcia, Hernan G.; Kondev, Jane; Orme, Nigel; Theriot, Julie A.; Phillips, Rob

    2012-01-01

    There is a long and rich tradition of using ideas from both equilibrium thermodynamics and its microscopic partner theory of equilibrium statistical mechanics. In this chapter, we provide some background on the origins of the seemingly unreasonable effectiveness of ideas from both thermodynamics and statistical mechanics in biology. After making a description of these foundational issues, we turn to a series of case studies primarily focused on binding that are intended to illustrate the broad biological reach of equilibrium thinking in biology. These case studies include ligand-gated ion channels, thermodynamic models of transcription, and recent applications to the problem of bacterial chemotaxis. As part of the description of these case studies, we explore a number of different uses of the famed Monod–Wyman–Changeux (MWC) model as a generic tool for providing a mathematical characterization of two-state systems. These case studies should provide a template for tailoring equilibrium ideas to other problems of biological interest. PMID:21333788

  15. Thermodynamics of Nonadditive Systems

    NASA Astrophysics Data System (ADS)

    Latella, Ivan; Pérez-Madrid, Agustín; Campa, Alessandro; Casetti, Lapo; Ruffo, Stefano

    2015-06-01

    The usual formulation of thermodynamics is based on the additivity of macroscopic systems. However, there are numerous examples of macroscopic systems that are not additive, due to the long-range character of the interaction among the constituents. We present here an approach in which nonadditive systems can be described within a purely thermodynamics formalism. The basic concept is to consider a large ensemble of replicas of the system where the standard formulation of thermodynamics can be naturally applied and the properties of a single system can be consequently inferred. After presenting the approach, we show its implementation in systems where the interaction decays as 1 /rα in the interparticle distance r , with α smaller than the embedding dimension d , and in the Thirring model for gravitational systems.

  16. Thermodynamics of Nitinol

    NASA Astrophysics Data System (ADS)

    McNichols, J. L., Jr.; Cory, J. S.

    1987-02-01

    A self-consistent macroscopic thermodynamics is developed for the calculation of work, heat, and dissipation for thermodynamic paths of the shape memory alloy, Nitinol. The thermodynamic system analyzed is a Nitinol helix for which extensive force-length-temperature (FLT) equation of state measurements have been made. The Nitinol system exhibits significant hysteresis and is determined to be a nonequilibrium thermostatic system. A set of equations of state are provided which correlate all reversible and irreversible Nitinol thermodynamic paths to both the set of helix (FLT) thermodynamic state variables and to new ``history'' state variables. It is shown that these equations predict observed cyclic behaviors not previously interpreted. In the absence of calorimetric measurements for the Nitinol helix system, a physical assumption is made that reversible paths are of constant phase. This assumption is used to estimate the reversible path thermal and mechanical heat capacities for the Nitinol system. With the state equations and the estimated reversible path heat capacities, the nonequilibrium thermostatic formalism is employed to derive expressions for the heat flow for any Nitinol thermodynamic path. It is shown that predicted calorimetric quantities are in good qualitative agreement with measurements. It is also shown that the calorimetric quantities are sensitive to state equation coefficients, which in turn are sensitive to cold-working or ``conditioning'' of the material. The large heat of transformation, ˜2.4 cal/g, an estimated isentropic temperature change of 22 °C and the large dimensional changes associated with the shape memory effect, imply that Nitinol may be useful for many applications, including use as a working medium for low-grade thermal-energy conversion (i.e., heat engines).

  17. Thermodynamics of graphene

    NASA Astrophysics Data System (ADS)

    Rusanov, A. I.

    2014-12-01

    The 21st century has brought a lot of new results related to graphene. Apparently, graphene has been characterized from all points of view except surface science and, especially, surface thermodynamics. This report aims to close this gap. Since graphene is the first real two-dimensional solid, a general formulation of the thermodynamics of two-dimensional solid bodies is given. The two-dimensional chemical potential tensor coupled with stress tensor is introduced, and fundamental equations are derived for energy, free energy, grand thermodynamic potential (in the classical and hybrid forms), enthalpy, and Gibbs energy. The fundamentals of linear boundary phenomena are formulated with explaining the concept of a dividing line, the mechanical and thermodynamic line tensions, line energy and other linear properties with necessary thermodynamic equations. The one-dimensional analogs of the Gibbs adsorption equation and Shuttleworth-Herring relation are presented. The general thermodynamic relationships are illustrated with calculations based on molecular theory. To make the reader sensible of the harmony of chemical and van der Waals forces in graphene, the remake of the classical graphite theory is presented with additional variable combinations of graphene sheets. The calculation of the line energy of graphene is exhibited including contributions both from chemical bonds and van der Waals forces (expectedly, the latter are considerably smaller than the former). The problem of graphene holes originating from migrating vacancies is discussed on the basis of the Gibbs-Curie principle. An important aspect of line tension is the planar sheet/nanotube transition where line tension acts as a driving force. Using the bending stiffness of graphene, the possible radius range is estimated for achiral (zigzag and armchair) nanotubes.

  18. Extended irreversible thermodynamics revisited (1988-98)

    NASA Astrophysics Data System (ADS)

    Jou, D.; Casas-Vázquez, J.; Lebon, G.

    1999-07-01

    We review the progress made in extended irreversible thermodynamics during the ten years that have elapsed since the publication of our first review on the same subject (Rep. Prog. Phys. 1988 51 1105 - 72). During this decade much effort has been devoted to achieving a better understanding of the fundamentals and a broadening of the domain of applications. The macroscopic formulation of extended irreversible thermodynamics is reviewed and compared with other non-equilibrium thermodynamic theories. The foundations of EIT are discussed on the bases of information theory, kinetic theory, stochastic phenomena and computer simulations. Several significant applications are presented, some of them of considerable practical interest (non-classical heat transport, polymer solutions, non-Fickian diffusion, microelectronic devices, dielectric relaxation), and some others of special theoretical appeal (superfluids, nuclear collisions, cosmology). We also outline some basic problems which are not yet completely solved, such as the definitions of entropy and temperature out of equilibrium, the selection of the relevant variables, and the status to be reserved to the H-theorem and its relation to the second law. In writing this review, we had four objectives in mind: to show (i) that extended irreversible thermodynamics stands at the frontiers of modern thermodynamics; (ii) that it opens the way to new and useful applications; (iii) that much progress has been achieved during the last decade, and (iv) that the subject is far from being exhausted.

  19. Viscoplasticity: A thermodynamic formulation

    NASA Technical Reports Server (NTRS)

    Freed, A. D.; Chaboche, J. L.

    1989-01-01

    A thermodynamic foundation using the concept of internal state variables is given for a general theory of viscoplasticity, as it applies to initially isotropic materials. Three fundamental internal state variables are admitted. They are: a tensor valued back stress for kinematic effects, and the scalar valued drag and yield strengths for isotropic effects. All three are considered to phenomenologically evolve according to competitive processes between strain hardening, strain induced dynamic recovery, and time induced static recovery. Within this phenomenological framework, a thermodynamically admissible set of evolution equations is put forth. This theory allows each of the three fundamental internal variables to be composed as a sum of independently evolving constituents.

  20. Thermodynamics of lattice OCD

    SciTech Connect

    Matsuoka, H.

    1985-01-01

    The thermodynamic consequences of QCD are explored in the framework of lattice gauge theory. Attention is focused upon the nature of the chiral symmetry restoration transition at finite temperature and at finite baryon density, and possible strategies for identifying relevant thermodynamic phases are discussed. Some numerical results are presented on the chiral symmetry restoration in the SU(2) gauge theory at high baryon density. The results suggest that with T approx. = 110 MeV there is a second order restoration transition at the critical baryon density n/sub B//sup c/ approx. = 0.62 fm/sup -3/.

  1. GEOSPATIAL DATA ACCURACY ASSESSMENT

    EPA Science Inventory

    The development of robust accuracy assessment methods for the validation of spatial data represent's a difficult scientific challenge for the geospatial science community. The importance and timeliness of this issue is related directly to the dramatic escalation in the developmen...

  2. Black Hole Thermodynamics in an Undergraduate Thermodynamics Course.

    ERIC Educational Resources Information Center

    Parker, Barry R.; McLeod, Robert J.

    1980-01-01

    An analogy, which has been drawn between black hole physics and thermodynamics, is mathematically broadened in this article. Equations similar to the standard partial differential relations of thermodynamics are found for black holes. The results can be used to supplement an undergraduate thermodynamics course. (Author/SK)

  3. Practical thermodynamics of Yukawa systems at strong coupling

    SciTech Connect

    Khrapak, Sergey A.; Kryuchkov, Nikita P.; Yurchenko, Stanislav O.; Thomas, Hubertus M.

    2015-05-21

    Simple practical approach to estimate thermodynamic properties of strongly coupled Yukawa systems, in both fluid and solid phases, is presented. The accuracy of the approach is tested by extensive comparison with direct computer simulation results (for fluids and solids) and the recently proposed shortest-graph method (for solids). Possible applications to other systems of softly repulsive particles are briefly discussed.

  4. Practical thermodynamics of Yukawa systems at strong coupling.

    PubMed

    Khrapak, Sergey A; Kryuchkov, Nikita P; Yurchenko, Stanislav O; Thomas, Hubertus M

    2015-05-21

    Simple practical approach to estimate thermodynamic properties of strongly coupled Yukawa systems, in both fluid and solid phases, is presented. The accuracy of the approach is tested by extensive comparison with direct computer simulation results (for fluids and solids) and the recently proposed shortest-graph method (for solids). Possible applications to other systems of softly repulsive particles are briefly discussed. PMID:26001480

  5. Overlay accuracy fundamentals

    NASA Astrophysics Data System (ADS)

    Kandel, Daniel; Levinski, Vladimir; Sapiens, Noam; Cohen, Guy; Amit, Eran; Klein, Dana; Vakshtein, Irina

    2012-03-01

    Currently, the performance of overlay metrology is evaluated mainly based on random error contributions such as precision and TIS variability. With the expected shrinkage of the overlay metrology budget to < 0.5nm, it becomes crucial to include also systematic error contributions which affect the accuracy of the metrology. Here we discuss fundamental aspects of overlay accuracy and a methodology to improve accuracy significantly. We identify overlay mark imperfections and their interaction with the metrology technology, as the main source of overlay inaccuracy. The most important type of mark imperfection is mark asymmetry. Overlay mark asymmetry leads to a geometrical ambiguity in the definition of overlay, which can be ~1nm or less. It is shown theoretically and in simulations that the metrology may enhance the effect of overlay mark asymmetry significantly and lead to metrology inaccuracy ~10nm, much larger than the geometrical ambiguity. The analysis is carried out for two different overlay metrology technologies: Imaging overlay and DBO (1st order diffraction based overlay). It is demonstrated that the sensitivity of DBO to overlay mark asymmetry is larger than the sensitivity of imaging overlay. Finally, we show that a recently developed measurement quality metric serves as a valuable tool for improving overlay metrology accuracy. Simulation results demonstrate that the accuracy of imaging overlay can be improved significantly by recipe setup optimized using the quality metric. We conclude that imaging overlay metrology, complemented by appropriate use of measurement quality metric, results in optimal overlay accuracy.

  6. Thermodynamics of convective circulations

    NASA Astrophysics Data System (ADS)

    Adams, D. K.; Renno, N. O.

    2003-04-01

    The heat engine framework has proven successful for studies of atmospheric phenomena ranging from small to large scales. At large scales, the heat engine framework provides estimates of convective available potential energy, convective velocities, and fractional area covered by convection. At the smaller end of the spectrum, the framework provides estimates of the intensity of convective vortices such as dust devils and waterspouts. The heat engine framework sheds light on the basic physics of planetary atmospheres. In particular, it allows the calculation of their thermodynamic efficiency. Indeed, this is a fundamental number for atmospheric circulations because it quantifies the amount of heat that is converted into kinetic energy. As such, it is a valuable number not only for comparison of models with nature, but also for the intercomparison of models. In the present study, we generalize the heat engine framework to large-scale circulations, both open (e.g., the Hadley circulation) and closed (e.g., the general circulation) and apply it to an idealized global climate model to ascertain the thermodynamic efficiency of model circulations, both global and regional. Our results show that the thermodynamic efficiency is sensitive to model resolution and provides a baseline for minimum model resolution in climate studies. The value of the thermodynamic efficiency of convective circulations in nature is controversial. It has been suggested that both nature and numerical models are extremely irreversible. We show that both the global and the Hadley circulation of the idealized model are, to a first approximation, reversible.

  7. Program Computes Thermodynamic Functions

    NASA Technical Reports Server (NTRS)

    Mcbride, Bonnie J.; Gordon, Sanford

    1994-01-01

    PAC91 is latest in PAC (Properties and Coefficients) series. Two principal features are to provide means of (1) generating theoretical thermodynamic functions from molecular constants and (2) least-squares fitting of these functions to empirical equations. PAC91 written in FORTRAN 77 to be machine-independent.

  8. Thermodynamics of Dilute Solutions.

    ERIC Educational Resources Information Center

    Jancso, Gabor; Fenby, David V.

    1983-01-01

    Discusses principles and definitions related to the thermodynamics of dilute solutions. Topics considered include dilute solution, Gibbs-Duhem equation, reference systems (pure gases and gaseous mixtures, liquid mixtures, dilute solutions), real dilute solutions (focusing on solute and solvent), terminology, standard states, and reference systems.…

  9. Thermodynamics with Design Problems.

    ERIC Educational Resources Information Center

    Cilento, E. V.; Sears, J. T.

    1983-01-01

    Discusses how basic thermodynamics concepts are integrated with design problems. Includes course goals, instructional strategies, and major advantages/disadvantages of the integrated design approach. Advantages include making subject more concrete, emphasizing interrelation of variables, and reinforcing concepts by use in design analysis; whereas…

  10. Focus on stochastic thermodynamics

    NASA Astrophysics Data System (ADS)

    Van den Broeck, Christian; Sasa, Shin-ichi; Seifert, Udo

    2016-02-01

    We introduce the thirty papers collected in this ‘focus on’ issue. The contributions explore conceptual issues within and around stochastic thermodynamics, use this framework for the theoretical modeling and experimental investigation of specific systems, and provide further perspectives on and for this active field.

  11. On Teaching Thermodynamics

    ERIC Educational Resources Information Center

    Debbasch, F.

    2011-01-01

    The logical structure of classical thermodynamics is presented in a modern, geometrical manner. The first and second law receive clear, operatively oriented statements and the Gibbs free energy extremum principle is fully discussed. Applications relevant to chemistry, such as phase transitions, dilute solutions theory and, in particular, the law…

  12. Fluctuating Thermodynamics for Biological Processes

    NASA Astrophysics Data System (ADS)

    Ham, Sihyun

    Because biomolecular processes are largely under thermodynamic control, dynamic extension of thermodynamics is necessary to uncover the mechanisms and driving factors of fluctuating processes. The fluctuating thermodynamics technology presented in this talk offers a practical means for the thermodynamic characterization of conformational dynamics in biomolecules. The use of fluctuating thermodynamics has the potential to provide a comprehensive picture of fluctuating phenomena in diverse biological processes. Through the application of fluctuating thermodynamics, we provide a thermodynamic perspective on the misfolding and aggregation of the various proteins associated with human diseases. In this talk, I will present the detailed concepts and applications of the fluctuating thermodynamics technology for elucidating biological processes. This work was supported by Samsung Science and Technology Foundation under Project Number SSTF-BA1401-13.

  13. Spacecraft attitude determination accuracy from mission experience

    NASA Technical Reports Server (NTRS)

    Brasoveanu, D.; Hashmall, J.

    1994-01-01

    This paper summarizes a compilation of attitude determination accuracies attained by a number of satellites supported by the Goddard Space Flight Center Flight Dynamics Facility. The compilation is designed to assist future mission planners in choosing and placing attitude hardware and selecting the attitude determination algorithms needed to achieve given accuracy requirements. The major goal of the compilation is to indicate realistic accuracies achievable using a given sensor complement based on mission experience. It is expected that the use of actual spacecraft experience will make the study especially useful for mission design. A general description of factors influencing spacecraft attitude accuracy is presented. These factors include determination algorithms, inertial reference unit characteristics, and error sources that can affect measurement accuracy. Possible techniques for mitigating errors are also included. Brief mission descriptions are presented with the attitude accuracies attained, grouped by the sensor pairs used in attitude determination. The accuracies for inactive missions represent a compendium of missions report results, and those for active missions represent measurements of attitude residuals. Both three-axis and spin stabilized missions are included. Special emphasis is given to high-accuracy sensor pairs, such as two fixed-head star trackers (FHST's) and fine Sun sensor plus FHST. Brief descriptions of sensor design and mode of operation are included. Also included are brief mission descriptions and plots summarizing the attitude accuracy attained using various sensor complements.

  14. Thermodynamics of perfect fluids from scalar field theory

    NASA Astrophysics Data System (ADS)

    Ballesteros, Guillermo; Comelli, Denis; Pilo, Luigi

    2016-07-01

    The low-energy dynamics of relativistic continuous media is given by a shift-symmetric effective theory of four scalar fields. These scalars describe the embedding in spacetime of the medium and play the role of Stückelberg fields for spontaneously broken spatial and time translations. Perfect fluids are selected imposing a stronger symmetry group or reducing the field content to a single scalar. We explore the relation between the field theory description of perfect fluids to thermodynamics. By drawing the correspondence between the allowed operators at leading order in derivatives and the thermodynamic variables, we find that a complete thermodynamic picture requires the four Stückelberg fields. We show that thermodynamic stability plus the null-energy condition imply dynamical stability. We also argue that a consistent thermodynamic interpretation is not possible if any of the shift symmetries is explicitly broken.

  15. Accuracy potentials for large space antenna structures

    NASA Technical Reports Server (NTRS)

    Hedgepeth, J. M.

    1980-01-01

    The relationships among materials selection, truss design, and manufacturing techniques in the interest of surface accuracies for large space antennas are discussed. Among the antenna configurations considered are: tetrahedral truss, pretensioned truss, and geodesic dome and radial rib structures. Comparisons are made of the accuracy achievable by truss and dome structure types for a wide variety of diameters, focal lengths, and wavelength of radiated signal, taking into account such deforming influences as solar heating-caused thermal transients and thermal gradients.

  16. Interoceptive accuracy and panic.

    PubMed

    Zoellner, L A; Craske, M G

    1999-12-01

    Psychophysiological models of panic hypothesize that panickers focus attention on and become anxious about the physical sensations associated with panic. Attention on internal somatic cues has been labeled interoception. The present study examined the role of physiological arousal and subjective anxiety on interoceptive accuracy. Infrequent panickers and nonanxious participants participated in an initial baseline to examine overall interoceptive accuracy. Next, participants ingested caffeine, about which they received either safety or no safety information. Using a mental heartbeat tracking paradigm, participants' count of their heartbeats during specific time intervals were coded based on polygraph measures. Infrequent panickers were more accurate in the perception of their heartbeats than nonanxious participants. Changes in physiological arousal were not associated with increased accuracy on the heartbeat perception task. However, higher levels of self-reported anxiety were associated with superior performance. PMID:10596462

  17. Microbial surface thermodynamics and applications.

    PubMed

    Strevett, Keith A; Chen, Gang

    2003-06-01

    Microbial surface thermodynamics is the reflection of microbial physicochemical and biological characteristics and it bridges micro-scale structures with macro-scale biological functions. Microbial surface thermodynamics is theoretically based on colloid surface thermodynamics using the classical theory of colloidal stability, Derjauin-Landau-Verwey-Overbeek (DLVO) theory. An extended DLVO theory is applied to for the hydration forces not considered in the classical DLVO theory. Herein, a review of current application of microbial surface thermodynamic theory is presented. Microbial surface thermodynamic theory is the fundamental theory in interpreting microbial hydrophilicity or hydrophobicity, microbial attachment, and microbial biofilm development. PMID:12837508

  18. Thermodynamic analysis of spectra

    SciTech Connect

    Mitchell, G. E.; Shriner, J. F. Jr.

    2008-04-04

    Although random matrix theory had its initial application to neutron resonances, there is a relative scarcity of suitable nuclear data. The primary reason for this is the sensitivity of the standard measures used to evaluate spectra--the spectra must be essential pure (no state with a different symmetry) and complete (no states missing). Additional measures that are less sensitive to these experimental limitations are of significant value. The standard measure for long range order is the {delta}{sub 3} statistic. In the original paper that introduced this statistic, Dyson and Mehta also attempted to evaluate spectra with thermodynamic variables obtained from the circular orthogonal ensemble. We consider the thermodynamic 'internal energy' and evaluate its sensitivity to experimental limitations such as missing and spurious levels. Monte Carlo simulations suggest that the internal energy is less sensitive to mistakes than is {delta}{sub 3}, and thus the internal energy can serve as a addition to the tool kit for evaluating experimental spectra.

  19. Perspective on quantum thermodynamics

    NASA Astrophysics Data System (ADS)

    Millen, James; Xuereb, André

    2016-01-01

    Classical thermodynamics is unrivalled in its range of applications and relevance to everyday life. It enables a description of complex systems, made up of microscopic particles, in terms of a small number of macroscopic quantities, such as work and entropy. As systems get ever smaller, fluctuations of these quantities become increasingly relevant, prompting the development of stochastic thermodynamics. Recently we have seen a surge of interest in exploring the quantum regime, where the origin of fluctuations is quantum rather than thermal. Many questions, such as the role of entanglement and the emergence of thermalisation, lie wide open. Answering these questions may lead to the development of quantum heat engines and refrigerators, as well as to vitally needed simple descriptions of quantum many-body systems.

  20. Dynamically tunable transformation thermodynamics

    NASA Astrophysics Data System (ADS)

    García-Meca, Carlos; Barceló, Carlos

    2016-04-01

    Recently, the introduction of transformation thermodynamics has provided a way to design thermal media that alter the flow of heat according to any spatial deformation, enabling the construction of novel devices such as thermal cloaks or concentrators. However, in its current version, this technique only allows static deformations of space. Here, we develop a space–time theory of transformation thermodynamics that incorporates the possibility of performing time-varying deformations. This extra freedom greatly widens the range of achievable effects, providing an additional degree of control for heat management applications. As an example, we design a reconfigurable thermal cloak that can be opened and closed dynamically, therefore being able to gradually adjust the temperature distribution of a given region.

  1. Thermodynamics of nuclear transport

    NASA Astrophysics Data System (ADS)

    Wang, Ching-Hao; Mehta, Pankaj; Elbaum, Michael

    Molecular transport across the nuclear envelope is important for eukaryotes for gene expression and signaling. Experimental studies have revealed that nuclear transport is inherently a nonequilibrium process and actively consumes energy. In this work we present a thermodynamics theory of nuclear transport for a major class of nuclear transporters that are mediated by the small GTPase Ran. We identify the molecular elements responsible for powering nuclear transport, which we term the ``Ran battery'' and find that the efficiency of transport, measured by the cargo nuclear localization ratio, is limited by competition between cargo molecules and RanGTP to bind transport receptors, as well as the amount of NTF2 (i.e. RanGDP carrier) available to circulate the energy flow. This picture complements our current understanding of nuclear transport by providing a comprehensive thermodynamics framework to decipher the underlying biochemical machinery. Pm and CHW were supported by a Simons Investigator in the Mathematical Modeling in Living Systems grant (to PM).

  2. Statistical Thermodynamics of Biomembranes

    PubMed Central

    Devireddy, Ram V.

    2010-01-01

    An overview of the major issues involved in the statistical thermodynamic treatment of phospholipid membranes at the atomistic level is summarized: thermodynamic ensembles, initial configuration (or the physical system being modeled), force field representation as well as the representation of long-range interactions. This is followed by a description of the various ways that the simulated ensembles can be analyzed: area of the lipid, mass density profiles, radial distribution functions (RDFs), water orientation profile, Deuteurium order parameter, free energy profiles and void (pore) formation; with particular focus on the results obtained from our recent molecular dynamic (MD) simulations of phospholipids interacting with dimethylsulfoxide (Me2SO), a commonly used cryoprotective agent (CPA). PMID:19460363

  3. Canonical fluid thermodynamics

    NASA Technical Reports Server (NTRS)

    Schmid, L. A.

    1972-01-01

    The space-time integral of the thermodynamic pressure plays the role of the thermodynamic potential for compressible, adiabatic flow in the sense that the pressure integral for stable flow is less than for all slightly different flows. This stability criterion can be converted into a variational minimum principle by requiring the molar free-enthalpy and the temperature, which are the arguments of the pressure function, to be generalized velocities, that is, the proper-time derivatives of scalar spare-time functions which are generalized coordinates in the canonical formalism. In a fluid context, proper-time differentiation must be expressed in terms of three independent quantities that specify the fluid velocity. This can be done in several ways, all of which lead to different variants (canonical transformations) of the same constraint-free action integral whose Euler-Lagrange equations are just the well-known equations of motion for adiabatic compressible flow.

  4. Contact symmetries and Hamiltonian thermodynamics

    SciTech Connect

    Bravetti, A.; Lopez-Monsalvo, C.S.; Nettel, F.

    2015-10-15

    It has been shown that contact geometry is the proper framework underlying classical thermodynamics and that thermodynamic fluctuations are captured by an additional metric structure related to Fisher’s Information Matrix. In this work we analyse several unaddressed aspects about the application of contact and metric geometry to thermodynamics. We consider here the Thermodynamic Phase Space and start by investigating the role of gauge transformations and Legendre symmetries for metric contact manifolds and their significance in thermodynamics. Then we present a novel mathematical characterization of first order phase transitions as equilibrium processes on the Thermodynamic Phase Space for which the Legendre symmetry is broken. Moreover, we use contact Hamiltonian dynamics to represent thermodynamic processes in a way that resembles the classical Hamiltonian formulation of conservative mechanics and we show that the relevant Hamiltonian coincides with the irreversible entropy production along thermodynamic processes. Therefore, we use such property to give a geometric definition of thermodynamically admissible fluctuations according to the Second Law of thermodynamics. Finally, we show that the length of a curve describing a thermodynamic process measures its entropy production.

  5. Nonequilibrium thermodynamics of nucleation.

    PubMed

    Schweizer, M; Sagis, L M C

    2014-12-14

    We present a novel approach to nucleation processes based on the GENERIC framework (general equation for the nonequilibrium reversible-irreversible coupling). Solely based on the GENERIC structure of time-evolution equations and thermodynamic consistency arguments of exchange processes between a metastable phase and a nucleating phase, we derive the fundamental dynamics for this phenomenon, based on continuous Fokker-Planck equations. We are readily able to treat non-isothermal nucleation even when the nucleating cores cannot be attributed intensive thermodynamic properties. In addition, we capture the dynamics of the time-dependent metastable phase being continuously expelled from the nucleating phase, and keep rigorous track of the volume corrections to the dynamics. Within our framework the definition of a thermodynamic nuclei temperature is manifest. For the special case of nucleation of a gas phase towards its vapor-liquid coexistence, we illustrate that our approach is capable of reproducing recent literature results obtained by more microscopic considerations for the suppression of the nucleation rate due to nonisothermal effects. PMID:25494727

  6. The discovery of thermodynamics

    NASA Astrophysics Data System (ADS)

    Weinberger, Peter

    2013-07-01

    Based on the idea that a scientific journal is also an "agora" (Greek: market place) for the exchange of ideas and scientific concepts, the history of thermodynamics between 1800 and 1910 as documented in the Philosophical Magazine Archives is uncovered. Famous scientists such as Joule, Thomson (Lord Kelvin), Clausius, Maxwell or Boltzmann shared this forum. Not always in the most friendly manner. It is interesting to find out, how difficult it was to describe in a scientific (mathematical) language a phenomenon like "heat", to see, how long it took to arrive at one of the fundamental principles in physics: entropy. Scientific progress started from the simple rule of Boyle and Mariotte dating from the late eighteenth century and arrived in the twentieth century with the concept of probabilities. Thermodynamics was the driving intellectual force behind the industrial revolution, behind the enormous social changes caused by this revolution. The history of thermodynamics is a fascinating story, which also gives insights into the mechanism that seem to govern science.

  7. Nonequilibrium thermodynamics of nucleation

    SciTech Connect

    Schweizer, M.; Sagis, L. M. C.

    2014-12-14

    We present a novel approach to nucleation processes based on the GENERIC framework (general equation for the nonequilibrium reversible-irreversible coupling). Solely based on the GENERIC structure of time-evolution equations and thermodynamic consistency arguments of exchange processes between a metastable phase and a nucleating phase, we derive the fundamental dynamics for this phenomenon, based on continuous Fokker-Planck equations. We are readily able to treat non-isothermal nucleation even when the nucleating cores cannot be attributed intensive thermodynamic properties. In addition, we capture the dynamics of the time-dependent metastable phase being continuously expelled from the nucleating phase, and keep rigorous track of the volume corrections to the dynamics. Within our framework the definition of a thermodynamic nuclei temperature is manifest. For the special case of nucleation of a gas phase towards its vapor-liquid coexistence, we illustrate that our approach is capable of reproducing recent literature results obtained by more microscopic considerations for the suppression of the nucleation rate due to nonisothermal effects.

  8. Accuracy of deception judgments.

    PubMed

    Bond, Charles F; DePaulo, Bella M

    2006-01-01

    We analyze the accuracy of deception judgments, synthesizing research results from 206 documents and 24,483 judges. In relevant studies, people attempt to discriminate lies from truths in real time with no special aids or training. In these circumstances, people achieve an average of 54% correct lie-truth judgments, correctly classifying 47% of lies as deceptive and 61% of truths as nondeceptive. Relative to cross-judge differences in accuracy, mean lie-truth discrimination abilities are nontrivial, with a mean accuracy d of roughly .40. This produces an effect that is at roughly the 60th percentile in size, relative to others that have been meta-analyzed by social psychologists. Alternative indexes of lie-truth discrimination accuracy correlate highly with percentage correct, and rates of lie detection vary little from study to study. Our meta-analyses reveal that people are more accurate in judging audible than visible lies, that people appear deceptive when motivated to be believed, and that individuals regard their interaction partners as honest. We propose that people judge others' deceptions more harshly than their own and that this double standard in evaluating deceit can explain much of the accumulated literature. PMID:16859438

  9. Thermodynamic properties of selected uranium compounds and aqueous species at 298.15 K and 1 bar and at higher temperatures; preliminary models for the origin of coffinite deposits

    USGS Publications Warehouse

    Hemingway, B.S.

    1982-01-01

    Thermodynamic values for 110 uranium-bearing phases and 28 aqueous uranium solution species (298.15 K and l bar) are tabulated based upon evaluated experimental data (largely from calorimetric experiments) and estimated values. Molar volume data are given for most of the solid phases. Thermodynamic values for 16 uranium-bearing phases are presented for higher temperatures in the form of and as a supplement to U.S. Geological Survey Bulletin 1452 (Robie et al., 1979). The internal consistency of the thermodynamic values reported herein is dependent upon the reliability of the experimental results for several uranium phases that have been used as secondary calorimetric reference phases. The data for the reference phases and for those phases evaluated with respect to the secondary reference phases are discussed. A preliminary model for coffinite formation has been proposed together with an estimate of the free energy of formation of coffinite. Free energy values are estimated for several other uranium-bearing silicate phases that have been reported as secondary uranium phases associated with uranium ore deposits and that could be expected to develop wherever uranium is leached by groundwaters.

  10. Actinide thermodynamic predictions. 3. Thermodynamics of compounds and aquo ions of the 2+, 3+ and 4+ oxidation states and standard electrode potentials at 298. 15 K

    SciTech Connect

    Bratsch, S.G.; Lagowski, J.J.

    1986-01-16

    A modified ionic model is applied to selected actinide thermodynamic measurements to allow the evaluation of gas-phase ion thermodynamics across the actinide series. These are used to predict the thermodynamic properties of a number of actinide compounds and aquo ions at 298.15 K. General guidelines are offered for predicting the relative stabilities of actinide(II), -(III), and -(IV) compounds in various chemical environments. 40 references, 6 figures, 8 tables.

  11. Thermodynamic Model of Aluminum Combustion in SDF Explosions

    SciTech Connect

    Kuhl, . L

    2006-06-19

    Thermodynamic states encountered during combustion of Aluminum powder in Shock-Dispersed-Fuel (SDF) explosions were analyzed with the Cheetah code. Results are displayed in the Le Chatelier diagram: the locus of states of specific internal energy versus temperature. Accuracy of the results was confirmed by comparing the fuel and products curves with the heats of detonation and combustion, and species composition as measured in bomb calorimeter experiments. Results were fit with analytic functions u = f(T) suitable for specifying the thermodynamic properties required for gas-dynamic models of combustion in explosions.

  12. Thermodynamics of Thermoelectric Materials

    NASA Astrophysics Data System (ADS)

    Doak, Jeff W.

    One challenge facing society is the responsible use of our energy resources. Increasing the efficiency of energy generation provides one path to solving this challenge. One commonality among most current energy generation methods is that waste heat is generated during the generation process. Thermoelectrics can provide a solution to increasing the efficiency of power generation and automotive systems by converting waste heat directly to electricity. The current barrier to implementation of thermoelectric systems is the low efficiencies of underlying thermoelectric materials. The efficiency of a thermoelectric material depends on the electronic and thermal transport properties of the material; a good thermoelectric material should be an electronic conductor and a thermal insulator, traits which generally oppose one another. The thermal properties of a thermoelectric material can be improved by forming nanoscale precipitates with the material which scatter phonons, reducing the thermal conductivity. The electronic properties of a thermoelectric material can be improved by doping the material to increase the electronic conductivity or by alloying the material to favorably alter its band structure. The ability of these chemical modifications to affect the thermoelectric efficiency of material are ultimately governed by the chemical thermodynamics of the system. PbTe is a prototypical thermoelectric material: Alloying PbTe with PbS (or other materials) creates nanostructures which scatter phonons and reduce the lattice thermal conductivity. Doping PbTe with Na increases the hole concentration, increasing the electronic conductivity. In this work, we investigate the thermodynamics of PbTe and similar systems using first principles to understand the underlying mechanisms controlling the formation of nanostructures and the amount of doping allowed in these systems. In this work we: 1) investigate the thermodynamics of pseudo-binary alloys of IV--VI systems to identify the

  13. RNA Thermodynamic Structural Entropy

    PubMed Central

    Garcia-Martin, Juan Antonio; Clote, Peter

    2015-01-01

    Conformational entropy for atomic-level, three dimensional biomolecules is known experimentally to play an important role in protein-ligand discrimination, yet reliable computation of entropy remains a difficult problem. Here we describe the first two accurate and efficient algorithms to compute the conformational entropy for RNA secondary structures, with respect to the Turner energy model, where free energy parameters are determined from UV absorption experiments. An algorithm to compute the derivational entropy for RNA secondary structures had previously been introduced, using stochastic context free grammars (SCFGs). However, the numerical value of derivational entropy depends heavily on the chosen context free grammar and on the training set used to estimate rule probabilities. Using data from the Rfam database, we determine that both of our thermodynamic methods, which agree in numerical value, are substantially faster than the SCFG method. Thermodynamic structural entropy is much smaller than derivational entropy, and the correlation between length-normalized thermodynamic entropy and derivational entropy is moderately weak to poor. In applications, we plot the structural entropy as a function of temperature for known thermoswitches, such as the repression of heat shock gene expression (ROSE) element, we determine that the correlation between hammerhead ribozyme cleavage activity and total free energy is improved by including an additional free energy term arising from conformational entropy, and we plot the structural entropy of windows of the HIV-1 genome. Our software RNAentropy can compute structural entropy for any user-specified temperature, and supports both the Turner’99 and Turner’04 energy parameters. It follows that RNAentropy is state-of-the-art software to compute RNA secondary structure conformational entropy. Source code is available at https://github.com/clotelab/RNAentropy/; a full web server is available at http

  14. High Accuracy Fuel Flowmeter, Phase 1

    NASA Technical Reports Server (NTRS)

    Mayer, C.; Rose, L.; Chan, A.; Chin, B.; Gregory, W.

    1983-01-01

    Technology related to aircraft fuel mass - flowmeters was reviewed to determine what flowmeter types could provide 0.25%-of-point accuracy over a 50 to one range in flowrates. Three types were selected and were further analyzed to determine what problem areas prevented them from meeting the high accuracy requirement, and what the further development needs were for each. A dual-turbine volumetric flowmeter with densi-viscometer and microprocessor compensation was selected for its relative simplicity and fast response time. An angular momentum type with a motor-driven, spring-restrained turbine and viscosity shroud was selected for its direct mass-flow output. This concept also employed a turbine for fast response and a microcomputer for accurate viscosity compensation. The third concept employed a vortex precession volumetric flowmeter and was selected for its unobtrusive design. Like the turbine flowmeter, it uses a densi-viscometer and microprocessor for density correction and accurate viscosity compensation.

  15. Optimal design of robot accuracy compensators

    SciTech Connect

    Zhuang, H.; Roth, Z.S. . Robotics Center and Electrical Engineering Dept.); Hamano, Fumio . Dept. of Electrical Engineering)

    1993-12-01

    The problem of optimal design of robot accuracy compensators is addressed. Robot accuracy compensation requires that actual kinematic parameters of a robot be previously identified. Additive corrections of joint commands, including those at singular configurations, can be computed without solving the inverse kinematics problem for the actual robot. This is done by either the damped least-squares (DLS) algorithm or the linear quadratic regulator (LQR) algorithm, which is a recursive version of the DLS algorithm. The weight matrix in the performance index can be selected to achieve specific objectives, such as emphasizing end-effector's positioning accuracy over orientation accuracy or vice versa, or taking into account proximity to robot joint travel limits and singularity zones. The paper also compares the LQR and the DLS algorithms in terms of computational complexity, storage requirement, and programming convenience. Simulation results are provided to show the effectiveness of the algorithms.

  16. Dynamics versus thermodynamics

    NASA Astrophysics Data System (ADS)

    Berdichevsky, V. L.

    1991-05-01

    An effort is made to characterize the ways in which the approaches of statistical mechanics and thermodynamics can be useful in the study of the dynamic behavior of structures. This meditation proceeds through consideration of such wide-ranging and deliberately provocative questions as: 'What are to be considered values in a stress-distribution function?' and 'How many degrees-of-freedom has a beam?'; it then gives attention to the hierarchy of vibrations, the interaction of the mechanism of dissipation with invisible degrees of freedom, and a plausible view of vibrations for the case of small dissipation.

  17. Stochastic thermodynamics of resetting

    NASA Astrophysics Data System (ADS)

    Fuchs, Jaco; Goldt, Sebastian; Seifert, Udo

    2016-03-01

    Stochastic dynamics with random resetting leads to a non-equilibrium steady state. Here, we consider the thermodynamics of resetting by deriving the first and second law for resetting processes far from equilibrium. We identify the contributions to the entropy production of the system which arise due to resetting and show that they correspond to the rate with which information is either erased or created. Using Landauer's principle, we derive a bound on the amount of work that is required to maintain a resetting process. We discuss different regimes of resetting, including a Maxwell demon scenario where heat is extracted from a bath at constant temperature.

  18. Interfacial solvation thermodynamics.

    PubMed

    Ben-Amotz, Dor

    2016-10-19

    Previous studies have reached conflicting conclusions regarding the interplay of cavity formation, polarizability, desolvation, and surface capillary waves in driving the interfacial adsorptions of ions and molecules at air-water interfaces. Here we revisit these questions by combining exact potential distribution results with linear response theory and other physically motivated approximations. The results highlight both exact and approximate compensation relations pertaining to direct (solute-solvent) and indirect (solvent-solvent) contributions to adsorption thermodynamics, of relevance to solvation at air-water interfaces, as well as a broader class of processes linked to the mean force potential between ions, molecules, nanoparticles, proteins, and biological assemblies. PMID:27545849

  19. On thermodynamic and microscopic reversibility

    SciTech Connect

    Crooks, Gavin E.

    2011-07-12

    The word 'reversible' has two (apparently) distinct applications in statistical thermodynamics. A thermodynamically reversible process indicates an experimental protocol for which the entropy change is zero, whereas the principle of microscopic reversibility asserts that the probability of any trajectory of a system through phase space equals that of the time reversed trajectory. However, these two terms are actually synonymous: a thermodynamically reversible process is microscopically reversible, and vice versa.

  20. Thermodynamic properties of cerium mononitride

    NASA Astrophysics Data System (ADS)

    Aristova, N. M.; Belov, G. V.

    2014-09-01

    Data on the thermodynamic properties of cerium mononitride CeN in the solid state are analyzed. Relations approximating the temperature dependence of the thermodynamic functions of CeN(cr.) in the temperature range of 298.15-2900 K are obtained. Using the relations of thermodynamics known for this temperature range, the thermodynamic functions of cerium mononitride (entropy, Gibbs energy, and enthalpy variation) are calculated. The resulting data is entered into the database of the IVTANTHERMO software package and is used to analyze the thermal stability of CeN(cr.), and to estimate its boiling point at atmospheric pressure.

  1. Predictive thermodynamics for condensed phases.

    PubMed

    Glasser, Leslie; Jenkins, H Donald Brooke

    2005-10-01

    Thermodynamic information is central to assessment of the stability and reactivity of materials. However, because of both the demanding nature of experimental thermodynamics and the virtually unlimited number of conceivable compounds, experimental data is often unavailable or, for hypothetical materials, necessarily impossible to obtain. We describe simple procedures for thermodynamic prediction for condensed phases, both ionic and organic covalent, principally via formula unit volumes (or density); our volume-based approach (VBT) provides a new thermodynamic tool for such assessment. These methods, being independent of detailed knowledge of crystal structures, are applicable to liquids and amorphous materials as well as to crystalline solids. Examples of their use are provided. PMID:16172676

  2. Thermodynamics of geothermal fluids

    SciTech Connect

    Rogers, P.S.Z.

    1981-03-01

    A model to predict the thermodynamic properties of geothermal brines, based on a minimum amount of experimental data on a few key systems, is tested. Volumetric properties of aqueous sodium chloride, taken from the literature, are represented by a parametric equation over the range 0 to 300{sup 0}C and 1 bar to 1 kbar. Density measurements at 20 bar needed to complete the volumetric description also are presented. The pressure dependence of activity and thermal properties, derived from the volumetric equation, can be used to complete an equation of state for sodium chloride solutions. A flow calorimeter, used to obtain heat capacity data at high temperatures and pressures, is described. Heat capacity measurements, from 30 to 200{sup 0}C and 1 bar to 200 bar, are used to derive values for the activity coefficient and other thermodynamic properties of sodium sulfate solutions as a function of temperature. Literature data on the solubility of gypsum in mixed electrolyte solutions have been used to evaluate model parameters for calculating gypsum solubility in seawater and natural brines. Predictions of strontium and barium sulfate solubility in seawater also are given.

  3. Dissipative work in thermodynamics

    NASA Astrophysics Data System (ADS)

    Anacleto, Joaquim; Pereira, Mário G.; Ferreira, J. M.

    2011-01-01

    This work explores the concept of dissipative work and shows that such a kind of work is an invariant non-negative quantity. This feature is then used to get a new insight into adiabatic irreversible processes; for instance, why the final temperature in any adiabatic irreversible process is always higher than that attained in a reversible process having the same initial state and equal final pressure or volume. Based on the concept of identical processes, numerical simulations of adiabatic irreversible compression and expansion were performed, enabling a better understanding of differences between configuration and dissipative work. The positive nature of the dissipative work was used to discuss the case where the dissipated energy ends up in the surroundings, while the invariance of such work under a system-surroundings interchange enabled the resulting modification in thermodynamical quantities to be determined. The ideas presented in this study are primarily intended for undergraduate students with a background in thermodynamics, but they may also be of interest to graduate students and teachers.

  4. Thermodynamics of Error Correction

    NASA Astrophysics Data System (ADS)

    Sartori, Pablo; Pigolotti, Simone

    2015-10-01

    Information processing at the molecular scale is limited by thermal fluctuations. This can cause undesired consequences in copying information since thermal noise can lead to errors that can compromise the functionality of the copy. For example, a high error rate during DNA duplication can lead to cell death. Given the importance of accurate copying at the molecular scale, it is fundamental to understand its thermodynamic features. In this paper, we derive a universal expression for the copy error as a function of entropy production and work dissipated by the system during wrong incorporations. Its derivation is based on the second law of thermodynamics; hence, its validity is independent of the details of the molecular machinery, be it any polymerase or artificial copying device. Using this expression, we find that information can be copied in three different regimes. In two of them, work is dissipated to either increase or decrease the error. In the third regime, the protocol extracts work while correcting errors, reminiscent of a Maxwell demon. As a case study, we apply our framework to study a copy protocol assisted by kinetic proofreading, and show that it can operate in any of these three regimes. We finally show that, for any effective proofreading scheme, error reduction is limited by the chemical driving of the proofreading reaction.

  5. Thermodynamics of diffusion

    NASA Astrophysics Data System (ADS)

    Matuszak, Daniel

    Diffusion is the migration of molecules in the reference frame of a system's center of mass and it is a physical process that occurs in all chemical and biological systems. Diffusion generally involves intermolecular interactions that lead to clustering, adsorption, and phase transitions; as such, it is difficult to describe theoretically on a molecular level in systems containing both intermolecular repulsions and attractions. This work describes a simple thermodynamic approach that accounts for intermolecular attractions and repulsions (much like how the van der Waals equation does) to model and help provide an understanding of diffusion. The approach is an extension of the equilibrium Lattice Density Functional Theory of Aranovich and Donohue; it was developed with Mason and Lonsdale's guidelines on how to construct and test a transport theory. In the framework of lattice fluids, this new approach gives (a) correct equilibrium limits, (b) Fickian behavior for non-interacting systems, (c) correct departures from Fickian behavior in non-ideal systems, (d) the correct Maxwell-Stefan formulation, (e) symmetry behavior upon re-labeling species, (f) reasonable non-equilibrium phase behavior, (g) agreement with Molecular Dynamics simulations, (h) agreement with the theory of non-equilibrium thermodynamics, (i) a vanishing diffusive flux at the critical point, and (j) other qualitatively-correct behaviors when applied to problems in porous membranes and in packed beds.

  6. Thermodynamics. [algebraic structure

    NASA Technical Reports Server (NTRS)

    Zeleznik, F. J.

    1976-01-01

    The fundamental structure of thermodynamics is purely algebraic, in the sense of atopological, and it is also independent of partitions, composite systems, the zeroth law, and entropy. The algebraic structure requires the notion of heat, but not the first law. It contains a precise definition of entropy and identifies it as a purely mathematical concept. It also permits the construction of an entropy function from heat measurements alone when appropriate conditions are satisfied. Topology is required only for a discussion of the continuity of thermodynamic properties, and then the weak topology is the relevant topology. The integrability of the differential form of the first law can be examined independently of Caratheodory's theorem and his inaccessibility axiom. Criteria are established by which one can determine when an integrating factor can be made intensive and the pseudopotential extensive and also an entropy. Finally, a realization of the first law is constructed which is suitable for all systems whether they are solids or fluids, whether they do or do not exhibit chemical reactions, and whether electromagnetic fields are or are not present.

  7. High accuracy OMEGA timekeeping

    NASA Technical Reports Server (NTRS)

    Imbier, E. A.

    1982-01-01

    The Smithsonian Astrophysical Observatory (SAO) operates a worldwide satellite tracking network which uses a combination of OMEGA as a frequency reference, dual timing channels, and portable clock comparisons to maintain accurate epoch time. Propagational charts from the U.S. Coast Guard OMEGA monitor program minimize diurnal and seasonal effects. Daily phase value publications of the U.S. Naval Observatory provide corrections to the field collected timing data to produce an averaged time line comprised of straight line segments called a time history file (station clock minus UTC). Depending upon clock location, reduced time data accuracies of between two and eight microseconds are typical.

  8. Enzyme-Inhibitor Association Thermodynamics

    PubMed Central

    Resat, Haluk; Marrone, Tami J.; McCammon, J. Andrew

    1997-01-01

    Studying the thermodynamics of biochemical association reactions at the microscopic level requires efficient sampling of the configurations of the reactants and solvent as a function of the reaction pathways. In most cases, the associating ligand and receptor have complementary interlocking shapes. Upon association, loosely connected or disconnected solvent cavities at and around the binding site are formed. Disconnected solvent regions lead to severe statistical sampling problems when simulations are performed with explicit solvent. It was recently proposed that, when such limitations are encountered, they might be overcome by the use of the grand canonical ensemble. Here we investigate one such case and report the association free energy profile (potential of mean force) between trypsin and benzamidine along a chosen reaction coordinate as calculated using the grand canonical Monte Carlo method. The free energy profile is also calculated for a continuum solvent model using the Poisson equation, and the results are compared to the explicit water simulations. The comparison shows that the continuum solvent approach is surprisingly successful in reproducing the explicit solvent simulation results. The Monte Carlo results are analyzed in detail with respect to solvation structure. In the binding site channel there are waters bridging the carbonyl oxygen groups of Asp189 with the NH2 groups of benzamidine, which are displaced upon inhibitor binding. A similar solvent-bridging configuration has been seen in the crystal structure of trypsin complexed with bovine pancreatic trypsin inhibitor. The predicted locations of other internal waters are in very good agreement with the positions found in the crystal structures, which supports the accuracy of the simulations. ImagesFIGURE 5 PMID:9017183

  9. Biochemical Thermodynamics under near Physiological Conditions

    ERIC Educational Resources Information Center

    Mendez, Eduardo

    2008-01-01

    The recommendations for nomenclature and tables in Biochemical Thermodynamics approved by IUBMB and IUPAC in 1994 can be easily introduced after the chemical thermodynamic formalism. Substitution of the usual standard thermodynamic properties by the transformed ones in the thermodynamic equations, and the use of appropriate thermodynamic tables…

  10. On the Accuracy of the MINC approximation

    SciTech Connect

    Lai, C.H.; Pruess, K.; Bodvarsson, G.S.

    1986-02-01

    The method of ''multiple interacting continua'' is based on the assumption that changes in thermodynamic conditions of rock matrix blocks are primarily controlled by the distance from the nearest fracture. The accuracy of this assumption was evaluated for regularly shaped (cubic and rectangular) rock blocks with uniform initial conditions, which are subjected to a step change in boundary conditions on the surface. Our results show that pressures (or temperatures) predicted from the MINC approximation may deviate from the exact solutions by as much as 10 to 15% at certain points within the blocks. However, when fluid (or heat) flow rates are integrated over the entire block surface, MINC-approximation and exact solution agree to better than 1%. This indicates that the MINC approximation can accurately represent transient inter-porosity flow in fractured porous media, provided that matrix blocks are indeed subjected to nearly uniform boundary conditions at all times.

  11. Quantum Chemical Approach to Estimating the Thermodynamics of Metabolic Reactions

    NASA Astrophysics Data System (ADS)

    Jinich, Adrian; Rappoport, Dmitrij; Dunn, Ian; Sanchez-Lengeling, Benjamin; Olivares-Amaya, Roberto; Noor, Elad; Even, Arren Bar; Aspuru-Guzik, Alán

    2014-11-01

    Thermodynamics plays an increasingly important role in modeling and engineering metabolism. We present the first nonempirical computational method for estimating standard Gibbs reaction energies of metabolic reactions based on quantum chemistry, which can help fill in the gaps in the existing thermodynamic data. When applied to a test set of reactions from core metabolism, the quantum chemical approach is comparable in accuracy to group contribution methods for isomerization and group transfer reactions and for reactions not including multiply charged anions. The errors in standard Gibbs reaction energy estimates are correlated with the charges of the participating molecules. The quantum chemical approach is amenable to systematic improvements and holds potential for providing thermodynamic data for all of metabolism.

  12. Accuracy in Judgments of Aggressiveness

    PubMed Central

    Kenny, David A.; West, Tessa V.; Cillessen, Antonius H. N.; Coie, John D.; Dodge, Kenneth A.; Hubbard, Julie A.; Schwartz, David

    2009-01-01

    Perceivers are both accurate and biased in their understanding of others. Past research has distinguished between three types of accuracy: generalized accuracy, a perceiver’s accuracy about how a target interacts with others in general; perceiver accuracy, a perceiver’s view of others corresponding with how the perceiver is treated by others in general; and dyadic accuracy, a perceiver’s accuracy about a target when interacting with that target. Researchers have proposed that there should be more dyadic than other forms of accuracy among well-acquainted individuals because of the pragmatic utility of forecasting the behavior of interaction partners. We examined behavioral aggression among well-acquainted peers. A total of 116 9-year-old boys rated how aggressive their classmates were toward other classmates. Subsequently, 11 groups of 6 boys each interacted in play groups, during which observations of aggression were made. Analyses indicated strong generalized accuracy yet little dyadic and perceiver accuracy. PMID:17575243

  13. Thermodynamics from Car to Kitchen

    ERIC Educational Resources Information Center

    Auty, Geoff

    2014-01-01

    The historical background to the laws of thermodynamics is explained using examples we can all observe in the world around us, focusing on motorised transport, refrigeration and solar heating. This is not to be considered as an academic article. The purpose is to improve understanding of thermodynamics rather than impart new knowledge, and for…

  14. Thermodynamics--A Practical Subject.

    ERIC Educational Resources Information Center

    Jones, Hugh G.

    1984-01-01

    Provides a simplified, synoptic overview of the area of thermodynamics, enumerating and explaining the four basic laws, and introducing the mathematics involved in a stepwise fashion. Discusses such basic tools of thermodynamics as enthalpy, entropy, Helmholtz free energy, and Gibbs free energy, and their uses in problem solving. (JM)

  15. Ch. 33 Modeling: Computational Thermodynamics

    SciTech Connect

    Besmann, Theodore M

    2012-01-01

    This chapter considers methods and techniques for computational modeling for nuclear materials with a focus on fuels. The basic concepts for chemical thermodynamics are described and various current models for complex crystalline and liquid phases are illustrated. Also included are descriptions of available databases for use in chemical thermodynamic studies and commercial codes for performing complex equilibrium calculations.

  16. Comments to Irreversibility in Thermodynamics

    NASA Technical Reports Server (NTRS)

    Zak, M.

    1995-01-01

    The problem of irreversibility in thermodynamics was revisited and analyzed on the microscopic, stochastic, and macroscopic levels of description. It was demonstrated that Newtonian dynamics can be represented in the Reynolds form, a new phenomenological force with non-Lipschitz properties was introduced, and additional non- Lipschitz thermodynamical forces were incorporated into macroscopic models of transport phenomena.

  17. Thermodynamics of Protein Aggregation

    NASA Astrophysics Data System (ADS)

    Osborne, Kenneth L.; Barz, Bogdan; Bachmann, Michael; Strodel, Birgit

    Amyloid protein aggregation characterizes many neurodegenerative disorders, including Alzheimer's, Parkinson's, and Creutz- feldt-Jakob disease. Evidence suggests that amyloid aggregates may share similar aggregation pathways, implying simulation of full-length amyloid proteins is not necessary for understanding amyloid formation. In this study we simulate GNNQQNY, the N-terminal prion-determining domain of the yeast protein Sup35 to investigate the thermodynamics of structural transitions during aggregation. We use a coarse-grained model with replica-exchange molecular dynamics to investigate the association of 3-, 6-, and 12-chain GNNQQNY systems and we determine the aggregation pathway by studying aggregation states of GN- NQQNY. We find that the aggregation of the hydrophilic GNNQQNY sequence is mainly driven by H-bond formation, leading to the formation of /3-sheets from the very beginning of the assembly process. Condensation (aggregation) and ordering take place simultaneously, which is underpinned by the occurrence of a single heat capacity peak only.

  18. Thermodynamics and cement science

    SciTech Connect

    Damidot, D.; Lothenbach, B.; Herfort, D.; Glasser, F.P.

    2011-07-15

    Thermodynamics applied to cement science has proved to be very valuable. One of the most striking findings has been the extent to which the hydrate phases, with one conspicuous exception, achieve equilibrium. The important exception is the persistence of amorphous C-S-H which is metastable with respect to crystalline calcium silicate hydrates. Nevertheless C-S-H can be included in the scope of calculations. As a consequence, from comparison of calculation and experiment, it appears that kinetics is not necessarily an insuperable barrier to engineering the phase composition of a hydrated Portland cement. Also the sensitivity of the mineralogy of the AFm and AFt phase compositions to the presence of calcite and to temperature has been reported. This knowledge gives a powerful incentive to develop links between the mineralogy and engineering properties of hydrated cement paste and, of course, anticipates improvements in its performance leading to decreasing the environmental impacts of cement production.

  19. Modern problems of thermodynamics

    NASA Astrophysics Data System (ADS)

    Novikov, I. I.

    2012-12-01

    The role of energy and methods of its saving for the development of human society and life are analyzed. The importance of future use of space energy flows and energy of water and air oceans is emphasized. The authors consider the idea of the unit for production of electric energy and pure substances using sodium chloride which reserves are limitless on the planet. Looking retrospectively at the development of power engineering from the elementary fire to modern electric power station, we see that the used method of heat production, namely by direct interaction of fuel and oxidizer, is the simplest. However, it may be possible to combust coal, i.e., carbon in salt melt, for instance, sodium chloride that would be more rational and efficient. If the stated problems are solved positively, we would master all energy properties of the substance; and this is the main problem of thermodynamics being one of the sciences on energy.

  20. Extensive quantities in thermodynamics

    NASA Astrophysics Data System (ADS)

    Mannaerts, Sebastiaan H.

    2014-05-01

    A literature survey shows little consistency in the definitions of the term ‘extensive quantity’ (a.k.a. extensive property) as used in thermodynamics. A majority assumes that extensive quantities are those that are proportional to mass. Taking the mathematical meaning of proportional and taking the ‘mass’ to be that of the system or subsystem, it is shown that the proportionality assumption is only correct for a few extensive quantities under condition of constant composition. A large subset of extensive quantities are completely independent of mass; for most systems extensive quantities are not proportional to mass, but mass is the (extensive) constant of proportionality. The definition by IUPAC, based on the additivity of extensive quantities, is the preferred baseline for discussing this subject. It is noted however, that two types of additivity need to be distinguished and that a few intensive quantities are also additive. This paper leaves several interesting questions open to further scrutiny.

  1. Thermodynamics of Glass Melting

    NASA Astrophysics Data System (ADS)

    Conradt, Reinhard

    First, a model based on linear algebra is described by which the thermodynamic properties of industrial multi-component glasses and glass melts can be accurately predicted from their chemical composition. The model is applied to calculate the heat content of glass melts at high temperatures, the standard heat of formation of glasses from the elements, and the vapor pressures of individual oxides above the melt. An E-fiber glass composition is depicted as an example. Second, the role of individual raw materials in the melting process of E-glass is addressed, with a special focus on the decomposition kinetics and energetic situation of alkaline earth carriers. Finally, the heat of the batch-to-melt conversion is calculated. A simplified reaction path model comprising heat turnover, content of residual solid matter, and an approach to batch viscosity is outlined.

  2. Laser engines operating by resonance absorption. [thermodynamic feasibility study

    NASA Technical Reports Server (NTRS)

    Garbuny, M.; Pechersky, M. J.

    1976-01-01

    Basic tutorial article on the thermodynamic feasibility of laser engines at the present state of the art. Three main options are considered: (1) laser power applied externally to a heat reservoir (boiler approach); (2) internal heating of working fluid by resonance absorption; and (3) direct conversion of selective excitation into work. Only (2) is considered practically feasible at present. Basic concepts and variants, efficiency relations, upper temperature limits of laser engines, selection of absorbing gases, engine walls, bleaching, thermodynamic cycles of optimized laser engines, laser-powered turbines, laser heat pumps are discussed. Photon engines and laser dissociation engines are also considered.

  3. Thermodynamics of feldspathoid solutions

    NASA Astrophysics Data System (ADS)

    Sack, Richard O.; Ghiorso, Mark S.

    We have developed models for the thermody-namic properties of nephelines, kalsilites, and leucites in the simple system NaAlSiO4-KAlSiO4-Ca0.5AlSiO4-SiO2-H2O that are consistent with all known constraints on subsolidus equilibria and thermodynamic properties, and have integrated them into the existing MELTS software package. The model for nepheline is formulated for the simplifying assumptions that (1) a molecular mixing-type approximation describes changes in the configurational entropy associated with the coupled exchange substitutions □Si?NaAl and □Ca? Na2 and that (2) Na+ and K+ display long-range non-convergent ordering between a large cation and the three small cation sites in the Na4Al4Si4O16 formula unit. Notable features of the model include the prediction that the mineral tetrakalsilite (``panunzite'', sensu stricto) results from anti-ordering of Na and K between the large cation and the three small cation sites in the nepheline structure at high temperatures, an average dT/dP slope of about 55°/kbar for the reaction over the temperature and pressure ranges 800-1050 °C and 500-5000 bars, roughly symmetric (i.e. quadratic) solution behavior of the K-Na substitution along joins between fully ordered components in nepheline, and large positive Gibbs energies for the nepheline reciprocal reactions and and for the leucite reciprocal reaction

  4. Thermodynamic similarity of physical systems

    NASA Astrophysics Data System (ADS)

    Ciccariello, Salvino

    2016-02-01

    Two different physical systems A and B are said to be thermodynamically similar if one of the thermodynamic potentials of system A is proportional to the corresponding potential of B after expressing the state variables of system A in terms of those of B by a transformation reversible throughout the state variables' domain. The thermodynamic similarity has a transitive nature so that physical systems divide into classes of thermodynamically similar systems that have similar phase diagrams. Considering the simplest physical systems, one finds that a class of thermodynamically similar systems is formed by the ideal classical gas, the Fermi and the Bose ideal quantum gases, whatever the dimensions of the confining spaces, and the one dimensional hard rod gas. Another class is formed by the physical systems characterized by interactions that coincide by a scaling of the distance and the coupling constant.

  5. Fluorination utilizing thermodynamically unstable fluorides and fluoride salts thereof

    DOEpatents

    Bartlett, Neil; Whalen, J. Marc; Chacon, Lisa

    2000-12-12

    A method for fluorinating a carbon compound or cationic carbon compound utilizes a fluorination agent selected from thermodynamically unstable nickel fluorides and salts thereof in liquid anhydrous hydrogen fluoride. The desired carbon compound or cationic organic compound to undergo fluorination is selected and reacted with the fluorination agent by contacting the selected organic or cationic organic compound and the chosen fluorination agent in a reaction vessel for a desired reaction time period at room temperature or less.

  6. Accuracy of tablet splitting.

    PubMed

    McDevitt, J T; Gurst, A H; Chen, Y

    1998-01-01

    We attempted to determine the accuracy of manually splitting hydrochlorothiazide tablets. Ninety-four healthy volunteers each split ten 25-mg hydrochlorothiazide tablets, which were then weighed using an analytical balance. Demographics, grip and pinch strength, digit circumference, and tablet-splitting experience were documented. Subjects were also surveyed regarding their willingness to pay a premium for commercially available, lower-dose tablets. Of 1752 manually split tablet portions, 41.3% deviated from ideal weight by more than 10% and 12.4% deviated by more than 20%. Gender, age, education, and tablet-splitting experience were not predictive of variability. Most subjects (96.8%) stated a preference for commercially produced, lower-dose tablets, and 77.2% were willing to pay more for them. For drugs with steep dose-response curves or narrow therapeutic windows, the differences we recorded could be clinically relevant. PMID:9469693

  7. Thermodynamic tabulations for selected phases in the system CaO-Al2O3-SiO2-H2 at 101.325 kPa (1 atm) between 273.15 and 1800 K

    USGS Publications Warehouse

    Haas, John L., Jr.; Robinson, Glipin R., Jr.; Hemingway, Bruch S.

    1981-01-01

    The standard thermodynamic properties of phases in the lime‐alumina‐silica‐ water system between 273.15 and 1800 K at 101.325 kPa (1 atm) were evalated from published experimental data. Phases included in the compilation are boehmite, diaspore, gibbsite, kaolinite, dickite, halloysite, andalusite, kyanite, sillimanite, Ca‐Al cliniopyroxene, anorthite, gehlenite, grossular, prehnite, zoisite, margarite, wollastonite, cyclowollastonite ( = pseudowollastonite), larnite, Ca olivine, hatrurite, and rankinite. The properties include heat capacity, entropy, relative enthalpy, and the Gibbs energy function of the phases and the enthalpies, Gibbs energies, and equilibrium constants for formation both from the elements and the oxides. Tabulated values are given at 50 K intervals with the 2‐sigma confidence limit at 250 K intervals. Summaries for each phase give the temperature‐ dependent functions for heat capacity, entropy, and relative enthalpy and the experimental data used in the final evaluation.

  8. The thermodynamic properties of benzothiazole and benzoxazole

    SciTech Connect

    Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A.

    1991-08-01

    This research program, funded by the Department of Energy, Office of Fossil Energy, Advanced Extraction and Process Technology, provides accurate experimental thermochemical and thermophysical properties for key'' organic diheteroatom-containing compounds present in heavy petroleum feedstocks, and applies the experimental information to thermodynamic analyses of key hydrodesulfurization, hydrodenitrogenation, and hydrodeoxygenation reaction networks. Thermodynamic analyses, based on accurate information, provide insights for the design of cost-effective methods of heteroatom removal. The results reported here, and in a companion report to be completed, will point the way to the development of new methods of heteroatom removal from heavy petroleum. Measurements leading to the calculation of the ideal-gas thermodynamic properties are reported for benzothiazole and benzoxazole. Experimental methods included combustion calorimetry, adiabatic heat-capacity calorimetry, comparative ebulliometry, inclinded-piston gauge manometry, and differential-scanning calorimetry (d.s.c). Critical property estimates are made for both compounds. Entropies, enthalpies, and Gibbs energies of formation were derived for the ideal gas for both compounds for selected temperatures between 280 K and near 650 K. The Gibbs energies of formation will be used in a subsequent report in thermodynamic calculations to study the reaction pathways for the removal of the heteratoms by hydrogenolysis. The results obtained in this research are compared with values present in the literature. The failure of a previous adiabatic heat capacity study to see the phase transition in benzothiazole is noted. Literature vibrational frequency assignments were used to calculate ideal gas entropies in the temperature range reported here for both compounds. Resulting large deviations show the need for a revision of those assignments. 68 refs., 6 figs., 15 tabs.

  9. The thermodynamic properties of benzothiazole and benzoxazole

    NASA Astrophysics Data System (ADS)

    Steele, W. V.; Chirico, R. D.; Knipmeyer, S. E.; Nguyen, A.

    1991-08-01

    This research program, funded by the Department of Energy, Office of Fossil Energy, Advanced Extraction and Process Technology, provides accurate experimental thermochemical and thermophysical properties for key organic diheteroatom-containing compounds present in heavy petroleum feedstocks, and applies the experimental information to thermodynamic analyses of key hydrodesulfurization, hydrodenitrogenation, and hydrodeoxygenation reaction networks. Thermodynamic analyses, based on accurate information, provide insights for the design of cost-effective methods of heteroatom removal. The results reported here, and in a companion report to be completed, will point the way to the development of new methods of heteroatom removal from heavy petroleum. Measurements leading to the calculation of the ideal-gas thermodynamic properties are reported for benzothiazole and benzoxazole. Experimental methods included combustion calorimetry, adiabatic heat-capacity calorimetry, comparative ebulliometry, inclinded-piston gauge manometry, and differential-scanning calorimetry (d.s.c). Critical property estimates are made for both compounds. Entropies, enthalpies, and Gibbs energies of formation were derived for the ideal gas for both compounds for selected temperatures between 280 K and near 650 K. The Gibbs energies of formation will be used in a subsequent report in thermodynamic calculations to study the reaction pathways for the removal of the heteratoms by hydrogenolysis. The results obtained in this research are compared with values present in the literature. The failure of a previous adiabatic heat capacity study to see the phase transition in benzothiazole is noted. Literature vibrational frequency assignments were used to calculate ideal gas entropies in the temperature range reported here for both compounds. Resulting large deviations show the need for a revision of those assignments.

  10. Thermodynamics and Structure of Plutonium Alloys

    SciTech Connect

    Allen, P G; Turchi, P A; Gallegos, G F

    2004-01-30

    The goal of this project was to investigate the chemical and structural effects of gallium and impurity elements, iron and nickel, on the phase behavior and crystallography of Pu-Ga alloys. This was done utilizing a theoretical chemical approach to predict binary and ternary alloy energetics, phase stability, and transformations. The modeling results were validated with experimental data derived from the synthesis of selected alloys and advanced characterization tools. The ultimate goal of this work was to develop a robust predictive capability for studying the thermodynamics and the structure-properties relationships in complex materials of high relevance to the Laboratory and DOE mission.

  11. Affecting speed and accuracy in perception.

    PubMed

    Bocanegra, Bruno R

    2014-12-01

    An account of affective modulations in perceptual speed and accuracy (ASAP: Affecting Speed and Accuracy in Perception) is proposed and tested. This account assumes an emotion-induced inhibitory interaction between parallel channels in the visual system that modulates the onset latencies and response durations of visual signals. By trading off speed and accuracy between channels, this mechanism achieves (a) fast visuo-motor responding to course-grained information, and (b) accurate visuo-attentional selection of fine-grained information. ASAP gives a functional account of previously counterintuitive findings, and may be useful for explaining affective influences in both featural-level single-stimulus tasks and object-level multistimulus tasks. PMID:24853268

  12. Computing Thermodynamic And Transport Properties

    NASA Technical Reports Server (NTRS)

    Mcbride, B.; Gordon, Sanford

    1993-01-01

    CET89 calculates compositions in chemical equilibrium and properties of mixtures of any chemical system for which thermodynamic data available. Provides following options: obtains chemical-equilibrium compositions and corresponding thermodynamic mixture properties for assigned thermodynamic states; calculates dilute-gas transport properties of complex chemical mixtures; obtains Chapman-Jouguet detonation properties for gaseous mixtures; calculates properties of incident and reflected shocks in terms of assigned velocities; and calculates theoretical performance of rocket for both equilibrium and frozen compositions during expansion. Rocket performance based on optional models of finite or infinite area combustor.

  13. Actinide Thermodynamics at Elevated Temperatures

    SciTech Connect

    Friese, Judah I.; Rao, Linfeng; Xia, Yuanxian; Bachelor, Paula P.; Tian, Guoxin

    2007-11-16

    The postclosure chemical environment in the proposed Yucca Mountain repository is expected to experience elevated temperatures. Predicting migration of actinides is possible if sufficient, reliable thermodynamic data on hydrolysis and complexation are available for these temperatures. Data are scarce and scattered for 25 degrees C, and nonexistent for elevated temperatures. This collaborative project between LBNL and PNNL collects thermodynamic data at elevated temperatures on actinide complexes with inorganic ligands that may be present in Yucca Mountain. The ligands include hydroxide, fluoride, sulfate, phosphate and carbonate. Thermodynamic parameters of complexation, including stability constants, enthalpy, entropy and heat capacity of complexation, are measured with a variety of techniques including solvent extraction, potentiometry, spectrophotometry and calorimetry

  14. The Thermodynamic Properties of Cubanite

    NASA Technical Reports Server (NTRS)

    Berger, E. L.; Lauretta, D. S.; Keller, L. P.

    2012-01-01

    CuFe2S3 exists in two polymorphs, a low-temperature orthorhombic form (cubanite) and a high-temperature cubic form (isocubanite). Cubanite has been identified in the CI-chondrite and Stardust collections. However, the thermodynamic properties of cubanite have neither been measured nor estimated. Our derivation of a thermodynamic model for cubanite allows constraints to be placed on the formation conditions. This data, along with the temperature constraint afforded by the crystal structure, can be used to assess the environments in which cubanite formation is (or is not) thermodynamically favored.

  15. Stochastic thermodynamics of information processing

    NASA Astrophysics Data System (ADS)

    Cardoso Barato, Andre

    2015-03-01

    We consider two recent advancements on theoretical aspects of thermodynamics of information processing. First we show that the theory of stochastic thermodynamics can be generalized to include information reservoirs. These reservoirs can be seen as a sequence of bits which has its Shannon entropy changed due to the interaction with the system. Second we discuss bipartite systems, which provide a convenient description of Maxwell's demon. Analyzing a special class of bipartite systems we show that they can be used to study cellular information processing, allowing for the definition of an entropic rate that quantifies how much a cell learns about a fluctuating external environment and that is bounded by the thermodynamic entropy production.

  16. Thermodynamic Metrics and Optimal Paths

    SciTech Connect

    Sivak, David; Crooks, Gavin

    2012-05-08

    A fundamental problem in modern thermodynamics is how a molecular-scale machine performs useful work, while operating away from thermal equilibrium without excessive dissipation. To this end, we derive a friction tensor that induces a Riemannian manifold on the space of thermodynamic states. Within the linear-response regime, this metric structure controls the dissipation of finite-time transformations, and bestows optimal protocols with many useful properties. We discuss the connection to the existing thermodynamic length formalism, and demonstrate the utility of this metric by solving for optimal control parameter protocols in a simple nonequilibrium model.

  17. Reticence, Accuracy and Efficacy

    NASA Astrophysics Data System (ADS)

    Oreskes, N.; Lewandowsky, S.

    2015-12-01

    James Hansen has cautioned the scientific community against "reticence," by which he means a reluctance to speak in public about the threat of climate change. This may contribute to social inaction, with the result that society fails to respond appropriately to threats that are well understood scientifically. Against this, others have warned against the dangers of "crying wolf," suggesting that reticence protects scientific credibility. We argue that both these positions are missing an important point: that reticence is not only a matter of style but also of substance. In previous work, Bysse et al. (2013) showed that scientific projections of key indicators of climate change have been skewed towards the low end of actual events, suggesting a bias in scientific work. More recently, we have shown that scientific efforts to be responsive to contrarian challenges have led scientists to adopt the terminology of a "pause" or "hiatus" in climate warming, despite the lack of evidence to support such a conclusion (Lewandowsky et al., 2015a. 2015b). In the former case, scientific conservatism has led to under-estimation of climate related changes. In the latter case, the use of misleading terminology has perpetuated scientific misunderstanding and hindered effective communication. Scientific communication should embody two equally important goals: 1) accuracy in communicating scientific information and 2) efficacy in expressing what that information means. Scientists should strive to be neither conservative nor adventurous but to be accurate, and to communicate that accurate information effectively.

  18. The application of the thermodynamic perturbation theory to study the hydrophobic hydration.

    PubMed

    Mohoric, Tomaz; Urbic, Tomaz; Hribar-Lee, Barbara

    2013-07-14

    The thermodynamic perturbation theory was tested against newly obtained Monte Carlo computer simulations to describe the major features of the hydrophobic effect in a simple 3D-Mercedes-Benz water model: the temperature and hydrophobe size dependence on entropy, enthalpy, and free energy of transfer of a simple hydrophobic solute into water. An excellent agreement was obtained between the theoretical and simulation results. Further, the thermodynamic perturbation theory qualitatively correctly (with respect to the experimental data) describes the solvation thermodynamics under conditions where the simulation results are difficult to obtain with good enough accuracy, e.g., at high pressures. PMID:23862923

  19. The application of the thermodynamic perturbation theory to study the hydrophobic hydration

    NASA Astrophysics Data System (ADS)

    Mohorič, Tomaž; Urbic, Tomaz; Hribar-Lee, Barbara

    2013-07-01

    The thermodynamic perturbation theory was tested against newly obtained Monte Carlo computer simulations to describe the major features of the hydrophobic effect in a simple 3D-Mercedes-Benz water model: the temperature and hydrophobe size dependence on entropy, enthalpy, and free energy of transfer of a simple hydrophobic solute into water. An excellent agreement was obtained between the theoretical and simulation results. Further, the thermodynamic perturbation theory qualitatively correctly (with respect to the experimental data) describes the solvation thermodynamics under conditions where the simulation results are difficult to obtain with good enough accuracy, e.g., at high pressures.

  20. The application of the thermodynamic perturbation theory to study the hydrophobic hydration

    PubMed Central

    Mohorič, Tomaž; Urbic, Tomaz; Hribar-Lee, Barbara

    2013-01-01

    The thermodynamic perturbation theory was tested against newly obtained Monte Carlo computer simulations to describe the major features of the hydrophobic effect in a simple 3D-Mercedes-Benz water model: the temperature and hydrophobe size dependence on entropy, enthalpy, and free energy of transfer of a simple hydrophobic solute into water. An excellent agreement was obtained between the theoretical and simulation results. Further, the thermodynamic perturbation theory qualitatively correctly (with respect to the experimental data) describes the solvation thermodynamics under conditions where the simulation results are difficult to obtain with good enough accuracy, e.g., at high pressures. PMID:23862923

  1. High accuracy fuel flowmeter

    NASA Technical Reports Server (NTRS)

    1986-01-01

    All three flowmeter concepts (vortex, dual turbine, and angular momentum) were subjected to experimental and analytical investigation to determine the potential portotype performance. The three concepts were subjected to a comprehensive rating. Eight parameters of performance were evaluated on a zero-to-ten scale, weighted, and summed. The relative ratings of the vortex, dual turbine, and angular momentum flowmeters are 0.71, 1.00, and 0.95, respectively. The dual turbine flowmeter concept was selected as the primary candidate and the angular momentum flowmeter as the secondary candidate for prototype development and evaluation.

  2. Thermodynamics of the hot BIon

    NASA Astrophysics Data System (ADS)

    Grignani, Gianluca; Harmark, Troels; Marini, Andrea; Obers, Niels A.; Orselli, Marta

    2011-10-01

    We investigate the thermodynamics of the recently obtained finite temperature BIon solution of [G. Grignani, T. Harmark, A. Marini, N.A. Obers, M. Orselli, Heating up the BIon, arXiv:1012.1494 [hep-th

  3. Thermodynamic efficiency of solar concentrators.

    PubMed

    Shatz, Narkis; Bortz, John; Winston, Roland

    2010-04-26

    The optical thermodynamic efficiency is a comprehensive metric that takes into account all loss mechanisms associated with transferring flux from the source to the target phase space, which may include losses due to inadequate design, non-ideal materials, fabrication errors, and less than maximal concentration. We discuss consequences of Fermat's principle of geometrical optics and review étendue dilution and optical loss mechanisms associated with nonimaging concentrators. We develop an expression for the optical thermodynamic efficiency which combines the first and second laws of thermodynamics. As such, this metric is a gold standard for evaluating the performance of nonimaging concentrators. We provide examples illustrating the use of this new metric for concentrating photovoltaic systems for solar power applications, and in particular show how skewness mismatch limits the attainable optical thermodynamic efficiency. PMID:20607882

  4. Thermodynamic efficiency of solar concentrators.

    PubMed

    Shatz, Narkis; Bortz, John; Winston, Roland

    2010-04-26

    The optical thermodynamic efficiency is a comprehensive metric that takes into account all loss mechanisms associated with transferring flux from the source to the target phase space, which may include losses due to inadequate design, non-ideal materials, fabrication errors, and less than maximal concentration. We discuss consequences of Fermat's principle of geometrical optics and review étendue dilution and optical loss mechanisms associated with nonimaging concentrators. We develop an expression for the optical thermodynamic efficiency which combines the first and second laws of thermodynamics. As such, this metric is a gold standard for evaluating the performance of nonimaging concentrators. We provide examples illustrating the use of this new metric for concentrating photovoltaic systems for solar power applications, and in particular show how skewness mismatch limits the attainable optical thermodynamic efficiency. PMID:20588573

  5. Thermodynamic Properties of HCFC-124

    NASA Astrophysics Data System (ADS)

    Fukushima, Masato; Watanabe, Naohiro

    Thermodynamic properties of HCFC-124, such as saturated densities, vapor pressures and PVT properties, were measured and the critical parameters were determined through those experimental results. The correlations for vapor pressure, saturated liquid density and PVT properties deduced from those experimental results were compared with the measured data and also with the estimates of the other correlations published in literatures. The thermodynamic functions, such as enthalpy, entropy, heat capacity, etc., can reasonably be calculated from the correlation equations in this paper.

  6. Thermodynamics of nonsingular bouncing universes

    NASA Astrophysics Data System (ADS)

    Ferreira, Pedro C.; Pavón, Diego

    2016-01-01

    Homogeneous and isotropic, nonsingular, bouncing world models are designed to evade the initial singularity at the beginning of the cosmic expansion. Here, we study the thermodynamics of the subset of these models governed by general relativity. Considering the entropy of matter and radiation and considering the entropy of the apparent horizon to be proportional to its area, we argue that these models do not respect the generalized second law of thermodynamics, also away from the bounce.

  7. Simulating Metabolism with Statistical Thermodynamics

    SciTech Connect

    Cannon, William R.

    2014-08-04

    Kinetic probabilities of state are usually based on empirical measurements, while thermodynamic state probabilities are based on the assumption that chemical species are distributed to according to a multinomial Boltzmann distribution. While the use of kinetic simulations is desirable, obtaining all the mass action rate constants necessary to carry out kinetic simulations is an overwhelming challenge. Here, the kinetic probability of a state is compared in depth to the thermodynamic probability of a state for sets of coupled reactions. The entropic and energetic contributions to thermodynamic stable states are described and compared to entropic and energetic contributions of kinetic steady states. It is shown that many kinetic steady states are possible for a system of coupled reactions depending on the relative values of the mass action rate constants, but only one of these corresponds to a thermodynamically stable state. Furthermore, the thermodynamic stable state corresponds to a minimum free energy state. The use of thermodynamic simulations of state to model metabolic processes is attractive, since metabolite levels and energy requirements of pathways can be evaluated using only standard free energies of formation as parameters in the probability distribution. In chemical physics, the assumption of a Boltzmann distribution is the basis of transition state theory for modeling transitory species. Application to stable species, such as those found in metabolic processes, is a less severe assumption that would enable the use of simulations of state.

  8. Thermodynamics of firms' growth

    PubMed Central

    Zambrano, Eduardo; Hernando, Alberto; Hernando, Ricardo; Plastino, Angelo

    2015-01-01

    The distribution of firms' growth and firms' sizes is a topic under intense scrutiny. In this paper, we show that a thermodynamic model based on the maximum entropy principle, with dynamical prior information, can be constructed that adequately describes the dynamics and distribution of firms' growth. Our theoretical framework is tested against a comprehensive database of Spanish firms, which covers, to a very large extent, Spain's economic activity, with a total of 1 155 142 firms evolving along a full decade. We show that the empirical exponent of Pareto's law, a rule often observed in the rank distribution of large-size firms, is explained by the capacity of economic system for creating/destroying firms, and that can be used to measure the health of a capitalist-based economy. Indeed, our model predicts that when the exponent is larger than 1, creation of firms is favoured; when it is smaller than 1, destruction of firms is favoured instead; and when it equals 1 (matching Zipf's law), the system is in a full macroeconomic equilibrium, entailing ‘free’ creation and/or destruction of firms. For medium and smaller firm sizes, the dynamical regime changes, the whole distribution can no longer be fitted to a single simple analytical form and numerical prediction is required. Our model constitutes the basis for a full predictive framework regarding the economic evolution of an ensemble of firms. Such a structure can be potentially used to develop simulations and test hypothetical scenarios, such as economic crisis or the response to specific policy measures. PMID:26510828

  9. Thermodynamics of firms' growth.

    PubMed

    Zambrano, Eduardo; Hernando, Alberto; Fernández Bariviera, Aurelio; Hernando, Ricardo; Plastino, Angelo

    2015-11-01

    The distribution of firms' growth and firms' sizes is a topic under intense scrutiny. In this paper, we show that a thermodynamic model based on the maximum entropy principle, with dynamical prior information, can be constructed that adequately describes the dynamics and distribution of firms' growth. Our theoretical framework is tested against a comprehensive database of Spanish firms, which covers, to a very large extent, Spain's economic activity, with a total of 1,155,142 firms evolving along a full decade. We show that the empirical exponent of Pareto's law, a rule often observed in the rank distribution of large-size firms, is explained by the capacity of economic system for creating/destroying firms, and that can be used to measure the health of a capitalist-based economy. Indeed, our model predicts that when the exponent is larger than 1, creation of firms is favoured; when it is smaller than 1, destruction of firms is favoured instead; and when it equals 1 (matching Zipf's law), the system is in a full macroeconomic equilibrium, entailing 'free' creation and/or destruction of firms. For medium and smaller firm sizes, the dynamical regime changes, the whole distribution can no longer be fitted to a single simple analytical form and numerical prediction is required. Our model constitutes the basis for a full predictive framework regarding the economic evolution of an ensemble of firms. Such a structure can be potentially used to develop simulations and test hypothetical scenarios, such as economic crisis or the response to specific policy measures. PMID:26510828

  10. EOS mapping accuracy study

    NASA Technical Reports Server (NTRS)

    Forrest, R. B.; Eppes, T. A.; Ouellette, R. J.

    1973-01-01

    Studies were performed to evaluate various image positioning methods for possible use in the earth observatory satellite (EOS) program and other earth resource imaging satellite programs. The primary goal is the generation of geometrically corrected and registered images, positioned with respect to the earth's surface. The EOS sensors which were considered were the thematic mapper, the return beam vidicon camera, and the high resolution pointable imager. The image positioning methods evaluated consisted of various combinations of satellite data and ground control points. It was concluded that EOS attitude control system design must be considered as a part of the image positioning problem for EOS, along with image sensor design and ground image processing system design. Study results show that, with suitable efficiency for ground control point selection and matching activities during data processing, extensive reliance should be placed on use of ground control points for positioning the images obtained from EOS and similar programs.

  11. Landsat classification accuracy assessment procedures

    USGS Publications Warehouse

    Mead, R. R.; Szajgin, John

    1982-01-01

    A working conference was held in Sioux Falls, South Dakota, 12-14 November, 1980 dealing with Landsat classification Accuracy Assessment Procedures. Thirteen formal presentations were made on three general topics: (1) sampling procedures, (2) statistical analysis techniques, and (3) examples of projects which included accuracy assessment and the associated costs, logistical problems, and value of the accuracy data to the remote sensing specialist and the resource manager. Nearly twenty conference attendees participated in two discussion sessions addressing various issues associated with accuracy assessment. This paper presents an account of the accomplishments of the conference.

  12. Electrochemistry of the Zinc-Silver Oxide System. Part 1: Thermodynamic Studies Using Commercial Miniature Cells.

    ERIC Educational Resources Information Center

    Smith, Michael J.; Vincent, Colin A.

    1989-01-01

    Uses reversible electrochemical cells near equilibrium to study basic thermodynamic concepts such as maximum work and free energy. Selects sealed, miniature, commercial cells to obtain accurate measurement of enthalpy, entropy, and Gibbs free energy. (MVL)

  13. Thermodynamic aspects of materials science

    NASA Astrophysics Data System (ADS)

    Rusanov, A. I.

    2016-01-01

    As materials science studies physicochemical properties of materials, it needs a support of thermodynamics, which predicts general regularities for physicochemical properties of matter. This survey deals with solid materials the thermodynamic description of which is especially complicated. The achievements of last years provide better insight in the chemical potential anisotropy and, on this grounding, in the anisotropy of chemical affinity governing all processes in solid materials. The survey summarizes novel approaches and thermodynamic equations and then exhibits their use in materials science. As examples, the solubility, creep and corrosion of materials are analyzed. A newly discovered phenomenon, the strain sign effect in corrosion under stress (e.g., a difference in the corrosion rate on the opposite sides of a bent metallic plate), is described and explained thermodynamically. A modern theory of the strength of materials developed during last years is also presented with the characterization of crack properties, the mechanisms of crack propagation and estimation of the ultimate stress. The development of this area required the introduction of a novel thermodynamic potential that formed the basis for the theory of strength. The bibliography includes 47 references.

  14. Thermodynamic Limit in Statistical Physics

    NASA Astrophysics Data System (ADS)

    Kuzemsky, A. L.

    2014-03-01

    The thermodynamic limit in statistical thermodynamics of many-particle systems is an important but often overlooked issue in the various applied studies of condensed matter physics. To settle this issue, we review tersely the past and present disposition of thermodynamic limiting procedure in the structure of the contemporary statistical mechanics and our current understanding of this problem. We pick out the ingenious approach by Bogoliubov, who developed a general formalism for establishing the limiting distribution functions in the form of formal series in powers of the density. In that study, he outlined the method of justification of the thermodynamic limit when he derived the generalized Boltzmann equations. To enrich and to weave our discussion, we take this opportunity to give a brief survey of the closely related problems, such as the equipartition of energy and the equivalence and nonequivalence of statistical ensembles. The validity of the equipartition of energy permits one to decide what are the boundaries of applicability of statistical mechanics. The major aim of this work is to provide a better qualitative understanding of the physical significance of the thermodynamic limit in modern statistical physics of the infinite and "small" many-particle systems.

  15. Bullet trajectory reconstruction - Methods, accuracy and precision.

    PubMed

    Mattijssen, Erwin J A T; Kerkhoff, Wim

    2016-05-01

    Based on the spatial relation between a primary and secondary bullet defect or on the shape and dimensions of the primary bullet defect, a bullet's trajectory prior to impact can be estimated for a shooting scene reconstruction. The accuracy and precision of the estimated trajectories will vary depending on variables such as, the applied method of reconstruction, the (true) angle of incidence, the properties of the target material and the properties of the bullet upon impact. This study focused on the accuracy and precision of estimated bullet trajectories when different variants of the probing method, ellipse method, and lead-in method are applied on bullet defects resulting from shots at various angles of incidence on drywall, MDF and sheet metal. The results show that in most situations the best performance (accuracy and precision) is seen when the probing method is applied. Only for the lowest angles of incidence the performance was better when either the ellipse or lead-in method was applied. The data provided in this paper can be used to select the appropriate method(s) for reconstruction and to correct for systematic errors (accuracy) and to provide a value of the precision, by means of a confidence interval of the specific measurement. PMID:27044032

  16. Non-hermitian quantum thermodynamics

    DOE PAGESBeta

    Gardas, Bartłomiej; Deffner, Sebastian; Saxena, Avadh

    2016-03-22

    Thermodynamics is the phenomenological theory of heat and work. Here we analyze to what extent quantum thermodynamic relations are immune to the underlying mathematical formulation of quantum mechanics. As a main result, we show that the Jarzynski equality holds true for all non-hermitian quantum systems with real spectrum. This equality expresses the second law of thermodynamics for isothermal processes arbitrarily far from equilibrium. In the quasistatic limit however, the second law leads to the Carnot bound which is fulfilled even if some eigenenergies are complex provided they appear in conjugate pairs. Lastly, we propose two setups to test our predictions,more » namely with strongly interacting excitons and photons in a semiconductor microcavity and in the non-hermitian tight-binding model.« less

  17. Non-hermitian quantum thermodynamics

    NASA Astrophysics Data System (ADS)

    Gardas, Bartłomiej; Deffner, Sebastian; Saxena, Avadh

    2016-03-01

    Thermodynamics is the phenomenological theory of heat and work. Here we analyze to what extent quantum thermodynamic relations are immune to the underlying mathematical formulation of quantum mechanics. As a main result, we show that the Jarzynski equality holds true for all non-hermitian quantum systems with real spectrum. This equality expresses the second law of thermodynamics for isothermal processes arbitrarily far from equilibrium. In the quasistatic limit however, the second law leads to the Carnot bound which is fulfilled even if some eigenenergies are complex provided they appear in conjugate pairs. Furthermore, we propose two setups to test our predictions, namely with strongly interacting excitons and photons in a semiconductor microcavity and in the non-hermitian tight-binding model.

  18. Local non-equilibrium thermodynamics

    PubMed Central

    Jinwoo, Lee; Tanaka, Hajime

    2015-01-01

    Local Shannon entropy lies at the heart of modern thermodynamics, with much discussion of trajectory-dependent entropy production. When taken at both boundaries of a process in phase space, it reproduces the second law of thermodynamics over a finite time interval for small scale systems. However, given that entropy is an ensemble property, it has never been clear how one can assign such a quantity locally. Given such a fundamental omission in our knowledge, we construct a new ensemble composed of trajectories reaching an individual microstate, and show that locally defined entropy, information, and free energy are properties of the ensemble, or trajectory-independent true thermodynamic potentials. We find that the Boltzmann-Gibbs distribution and Landauer's principle can be generalized naturally as properties of the ensemble, and that trajectory-free state functions of the ensemble govern the exact mechanism of non-equilibrium relaxation. PMID:25592077

  19. Non-hermitian quantum thermodynamics

    PubMed Central

    Gardas, Bartłomiej; Deffner, Sebastian; Saxena, Avadh

    2016-01-01

    Thermodynamics is the phenomenological theory of heat and work. Here we analyze to what extent quantum thermodynamic relations are immune to the underlying mathematical formulation of quantum mechanics. As a main result, we show that the Jarzynski equality holds true for all non-hermitian quantum systems with real spectrum. This equality expresses the second law of thermodynamics for isothermal processes arbitrarily far from equilibrium. In the quasistatic limit however, the second law leads to the Carnot bound which is fulfilled even if some eigenenergies are complex provided they appear in conjugate pairs. Furthermore, we propose two setups to test our predictions, namely with strongly interacting excitons and photons in a semiconductor microcavity and in the non-hermitian tight-binding model. PMID:27003686

  20. Local non-equilibrium thermodynamics.

    PubMed

    Jinwoo, Lee; Tanaka, Hajime

    2015-01-01

    Local Shannon entropy lies at the heart of modern thermodynamics, with much discussion of trajectory-dependent entropy production. When taken at both boundaries of a process in phase space, it reproduces the second law of thermodynamics over a finite time interval for small scale systems. However, given that entropy is an ensemble property, it has never been clear how one can assign such a quantity locally. Given such a fundamental omission in our knowledge, we construct a new ensemble composed of trajectories reaching an individual microstate, and show that locally defined entropy, information, and free energy are properties of the ensemble, or trajectory-independent true thermodynamic potentials. We find that the Boltzmann-Gibbs distribution and Landauer's principle can be generalized naturally as properties of the ensemble, and that trajectory-free state functions of the ensemble govern the exact mechanism of non-equilibrium relaxation. PMID:25592077

  1. A Simple Statistical Thermodynamics Experiment

    NASA Astrophysics Data System (ADS)

    LoPresto, Michael C.

    2010-03-01

    Comparing the predicted and actual rolls of combinations of both two and three dice can help to introduce many of the basic concepts of statistical thermodynamics, including multiplicity, probability, microstates, and macrostates, and demonstrate that entropy is indeed a measure of randomness, that disordered states (those of higher entropy) are more likely than more ordered ones. It can also show that predictions based on statistics are more accurate with larger samples of data. What follows is a simple experiment introducing some of the basic elements of statistical thermodynamics that can be a light and even fun way to end a unit on thermodynamics, often the end of a challenging first semester of introductory physics.

  2. Nonequilibrium thermodynamics of an interface

    NASA Astrophysics Data System (ADS)

    Schweizer, Marco; Öttinger, Hans Christian; Savin, Thierry

    2016-05-01

    Interfacial thermodynamics has deep ramifications in understanding the boundary conditions of transport theories. We present a formulation of local equilibrium for interfaces that extends the thermodynamics of the "dividing surface," as introduced by Gibbs, to nonequilibrium settings such as evaporation or condensation. By identifying the precise position of the dividing surface in the interfacial region with a gauge degree of freedom, we exploit gauge-invariance requirements to consistently define the intensive variables for the interface. The model is verified under stringent conditions by employing high-precision nonequilibrium molecular-dynamics simulations of a coexisting vapor-liquid Lennard-Jones fluid. We conclude that the interfacial temperature is determined using the surface tension as a "thermometer," and it can be significantly different from the temperatures of the adjacent phases. Our findings lay foundations for nonequilibrium interfacial thermodynamics.

  3. Nonequilibrium thermodynamics of an interface.

    PubMed

    Schweizer, Marco; Öttinger, Hans Christian; Savin, Thierry

    2016-05-01

    Interfacial thermodynamics has deep ramifications in understanding the boundary conditions of transport theories. We present a formulation of local equilibrium for interfaces that extends the thermodynamics of the "dividing surface," as introduced by Gibbs, to nonequilibrium settings such as evaporation or condensation. By identifying the precise position of the dividing surface in the interfacial region with a gauge degree of freedom, we exploit gauge-invariance requirements to consistently define the intensive variables for the interface. The model is verified under stringent conditions by employing high-precision nonequilibrium molecular-dynamics simulations of a coexisting vapor-liquid Lennard-Jones fluid. We conclude that the interfacial temperature is determined using the surface tension as a "thermometer," and it can be significantly different from the temperatures of the adjacent phases. Our findings lay foundations for nonequilibrium interfacial thermodynamics. PMID:27300960

  4. Non-hermitian quantum thermodynamics.

    PubMed

    Gardas, Bartłomiej; Deffner, Sebastian; Saxena, Avadh

    2016-01-01

    Thermodynamics is the phenomenological theory of heat and work. Here we analyze to what extent quantum thermodynamic relations are immune to the underlying mathematical formulation of quantum mechanics. As a main result, we show that the Jarzynski equality holds true for all non-hermitian quantum systems with real spectrum. This equality expresses the second law of thermodynamics for isothermal processes arbitrarily far from equilibrium. In the quasistatic limit however, the second law leads to the Carnot bound which is fulfilled even if some eigenenergies are complex provided they appear in conjugate pairs. Furthermore, we propose two setups to test our predictions, namely with strongly interacting excitons and photons in a semiconductor microcavity and in the non-hermitian tight-binding model. PMID:27003686

  5. Thermodynamic analysis of quantum light amplification

    NASA Astrophysics Data System (ADS)

    Boukobza, E.; Tannor, D. J.

    2006-12-01

    Thermodynamics of a three-level maser was studied in the pioneering work of Scovil and Schulz-DuBois [Phys. Rev. Lett. 2, 262 (1959)]. In this work we consider the same three-level model, but treat both the matter and the light quantum mechanically. Specifically, we analyze an extended (three-level) dissipative (ED) Jaynes-Cummings model (JCM) within the framework of a quantum heat engine, using formulas for heat flux and power in bipartite systems introduced in our previous work [E. Boukobza and D. J. Tannor Phys. Rev. A 74, 063823 (2006)] Amplification of the selected cavity mode occurs even in this simple model, as seen by a positive steady state power. However, initial field coherence is lost, as seen by the decaying off-diagonal field density matrix elements, and by the Husimi-Kano Q function. We show that after an initial transient time the field’s entropy rises linearly during the operation of the engine, which we attribute to the dissipative nature of the evolution and not to matter-field entanglement. We show that the second law of thermodynamics is satisfied in two formulations (Clausius, Carnot) and that the efficiency of the ED JCM heat engine agrees with that defined intuitively by Scovil and Schulz-DuBois. Finally, we compare the steady state heat flux and power of the fully quantum model with the semiclassical counterpart of the ED JCM, and derive the engine efficiency formula of Scovil and Schulz-DuBois analytically from fundamental thermodynamic fluxes.

  6. Thermodynamic Properties of Nitrogen Including Liquid and Vapor Phases from 63K to 2000K with Pressures to 10,000 Bar

    NASA Technical Reports Server (NTRS)

    Jacobsen, Richard T.; Stewart, Richard B.

    1973-01-01

    Tables of thermodynamic properties of nitrogen are presented for the liquid and vapor phases for temperatures from the freezing line to 2000K and pressures to 10,000 bar. The tables include values of density, internal energy, enthalpy, entropy, isochoric heat capacity, isobaric heat capacity velocity of sound, the isotherm derivative, and the isochor derivative. The thermodynamic property tables are based on an equation of state, P=P (p,T), which accurately represents liquid and gaseous nitrogen for the range of pressures and temperatures covered by the tables. Comparisons of property values calculated from the equation of state with measured values for P-p-T, heat capacity, enthalpy, latent heat, and velocity of sound are included to illustrate the agreement between the experimental data and the tables of properties presented here. The coefficients of the equation of state were determined by a weighted least squares fit to selected P-p-T data and, simultaneously, to isochoric heat capacity data determined by corresponding states analysis from oxygen data, and to data which define the phase equilibrium criteria for the saturated liquid and the saturated vapor. The vapor pressure equation, melting curve equation, and an equation to represent the ideal gas heat capacity are also presented. Estimates of the accuracy of the equation of state, the vapor pressure equation, and the ideal gas heat capacity equation are given. The equation of state, derivatives of the equation, and the integral functions for calculating derived thermodynamic properties are included.

  7. Human alpha-thrombin inhibition by the highly selective compounds N-ethoxycarbonyl-D-Phe-Pro-alpha-azaLys p-nitrophenyl ester and N-carbobenzoxy-Pro-alpha-azaLys p-nitrophenyl ester: a kinetic, thermodynamic and X-ray crystallographic study.

    PubMed

    De Simone, G; Balliano, G; Milla, P; Gallina, C; Giordano, C; Tarricone, C; Rizzi, M; Bolognesi, M; Ascenzi, P

    1997-06-20

    Kinetics, thermodynamics and structural aspects of human alpha-thrombin (thrombin) inhibition by newly synthesized low molecular weight derivatives of alpha-azalysine have been investigated. The thrombin catalyzed hydrolysis of N-ethoxycarbonyl-D-Phe-Pro-alpha-azaLys p-nitrophenyl ester (Eoc-D-Phe-Pro-azaLys-ONp) and N-carbobenzoxy-Pro-alpha-azaLys p-nitrophenyl ester (Cbz-Pro-azaLys-ONp) was investigated at pH 6.2 and 21.0 degrees C, and analyzed in parallel with that of N-alpha-(N,N-dimethylcarbamoyl)-alpha-azalysine p-nitrophenyl ester (Dmc-azaLys-ONp). Decarboxylation following the enzymatic hydrolysis of these p-nitrophenyl esters gave the corresponding 1-peptidyl-2(4-aminobutyl) hydrazines (peptidyl-Abh) showing properties of thrombin competitive inhibitors. Therefore, thermodynamics for the reversible binding of D-Phe-Pro-Abh, Cbz-Pro-Abh and Dmc-Abh to thrombin was examined. These results are consistent with the minimum four-step catalytic mechanism for product inhibition of serine proteinases. Eoc-D-Phe-Pro-azaLys-ONp and Eoc-D-Phe-Pro-Abh display a sub-micromolar affinity for thrombin together with a high selectivity versus homologous plasmatic and pancreatic serine proteinases acting on cationic substrates. The three-dimensional structures of the reversible non-covalent thrombin:Eoc-D-Phe-Pro-Abh and thrombin:Cbz-Pro-Abh complexes have been determined by X-ray crystallography at 2.0 A resolution (R-factor = 0.169 and 0.179, respectively), and analyzed in parallel with that of the thrombin:Dmc-azaLys acyl-enzyme adduct. Both Eoc-D-Phe-Pro-Abh and Cbz-Pro-Abh competitive inhibitors are accommodated in the thrombin active center, spanning the region between the aryl binding site and the S1 primary specificity subsite. PMID:9217260

  8. Simplified curve fits for the thermodynamic properties of equilibrium air

    NASA Technical Reports Server (NTRS)

    Srinivasan, S.; Tannehill, J. C.; Weilmuenster, K. J.

    1987-01-01

    New, improved curve fits for the thermodynamic properties of equilibrium air have been developed. The curve fits are for pressure, speed of sound, temperature, entropy, enthalpy, density, and internal energy. These curve fits can be readily incorporated into new or existing computational fluid dynamics codes if real gas effects are desired. The curve fits are constructed from Grabau-type transition functions to model the thermodynamic surfaces in a piecewise manner. The accuracies and continuity of these curve fits are substantially improved over those of previous curve fits. These improvements are due to the incorporation of a small number of additional terms in the approximating polynomials and careful choices of the transition functions. The ranges of validity of the new curve fits are temperatures up to 25 000 K and densities from 10 to the -7 to 10 to the 3d power amagats.

  9. Thermodynamic aspects of small 4.2-K cryocoolers

    NASA Astrophysics Data System (ADS)

    Pirtle, F. W.; Lessard, P. A.; Kaufman, J. M.; Kerney, P. J.

    Advantages regarding a use of superconducting electronic devices are related to potential benefits in size, weight, accuracy, sensitivity, and reproducibility. For the employment of such devices, suitable cryogenic systems are needed. As closed cycle coolers have advantages with respect to potential size, weight, and longevity, an investigation has been performed for the evaluation of different closed cycle system options from a thermodynamic point of view. A survey of available technology is provided, and aspects of thermodynamic optimization are explored, taking into account the single engine Claude cycle, regenerative cycles with J-T loops, and a comparison of the total power requirements for the three cycles. A study is conducted of wet (two-phase) expanders, cold gas compressors, and ejectors to determine potential improvements to the J-T sections of the various cycles.

  10. Meditation Experience Predicts Introspective Accuracy

    PubMed Central

    Fox, Kieran C. R.; Zakarauskas, Pierre; Dixon, Matt; Ellamil, Melissa; Thompson, Evan; Christoff, Kalina

    2012-01-01

    The accuracy of subjective reports, especially those involving introspection of one's own internal processes, remains unclear, and research has demonstrated large individual differences in introspective accuracy. It has been hypothesized that introspective accuracy may be heightened in persons who engage in meditation practices, due to the highly introspective nature of such practices. We undertook a preliminary exploration of this hypothesis, examining introspective accuracy in a cross-section of meditation practitioners (1–15,000 hrs experience). Introspective accuracy was assessed by comparing subjective reports of tactile sensitivity for each of 20 body regions during a ‘body-scanning’ meditation with averaged, objective measures of tactile sensitivity (mean size of body representation area in primary somatosensory cortex; two-point discrimination threshold) as reported in prior research. Expert meditators showed significantly better introspective accuracy than novices; overall meditation experience also significantly predicted individual introspective accuracy. These results suggest that long-term meditators provide more accurate introspective reports than novices. PMID:23049790

  11. Equivalence of energy, entropy, and thermodynamic potentials in relation to the thermodynamic equilibrium of multitemperature gas mixtures

    NASA Astrophysics Data System (ADS)

    Giordano, D.

    1998-09-01

    The central theme of this study is the thermodynamic equilibrium of multitemperature gas mixtures. The presented material is meant to complement and, for certain aspects, to complete a previous contribution of the author on the subject matter. The analysis begins with a brief introductory survey of the main theoretical approaches pursued to characterize quantitatively multitemperature equilibria with the intent to emphasize the discordant findings of these approaches and the diverging opinions they have originated in the literature. The equilibrium problem is then confronted within the framework of axiomatic thermodynamics. The general equilibrium principle in its axiomatic form is recalled and the importance of the physical constraints imposed on the gas mixture in connection with the application of the principle is recognized. A rigorous proof is given of the equivalence between energy minimization and entropy maximization for the purpose of determining the equilibrium conditions in multitemperature circumstances and regardless of the active internal constraints. Moreover, the influence of the kind of internal constraints in establishing the mathematical form of the equilibrium equations is pointed out and the divergence among the findings of other approaches is thus explained. The equivalence feature is also considered in relation to the thermodynamic potentials. Evidence is given that not all thermodynamic potentials possess the equivalence property, i.e., attainment of an extremum, in conditions of thermodynamic equilibrium. Consistently, mathematical properties relevant to the search of the extrema of the Legendre transforms are recalled and elaborated upon. A selection rule is formulated that permits the identification of the thermodynamic potentials possessing the equivalence property. The essential role played by the internal constraints in the selection procedure is described and fully evidenced in the subsequent application of the method to two

  12. Thermodynamic System Drift in Protein Evolution

    PubMed Central

    Hart, Kathryn M.; Harms, Michael J.; Schmidt, Bryan H.; Elya, Carolyn; Thornton, Joseph W.; Marqusee, Susan

    2014-01-01

    Proteins from thermophiles are generally more thermostable than their mesophilic homologs, but little is known about the evolutionary process driving these differences. Here we attempt to understand how the diverse thermostabilities of bacterial ribonuclease H1 (RNH) proteins evolved. RNH proteins from Thermus thermophilus (ttRNH) and Escherichia coli (ecRNH) share similar structures but differ in melting temperature (Tm) by 20°C. ttRNH's greater stability is caused in part by the presence of residual structure in the unfolded state, which results in a low heat capacity of unfolding (ΔCp) relative to ecRNH. We first characterized RNH proteins from a variety of extant bacteria and found that Tm correlates with the species' growth temperatures, consistent with environmental selection for stability. We then used ancestral sequence reconstruction to statistically infer evolutionary intermediates along lineages leading to ecRNH and ttRNH from their common ancestor, which existed approximately 3 billion years ago. Finally, we synthesized and experimentally characterized these intermediates. The shared ancestor has a melting temperature between those of ttRNH and ecRNH; the Tms of intermediate ancestors along the ttRNH lineage increased gradually over time, while the ecRNH lineage exhibited an abrupt drop in Tm followed by relatively little change. To determine whether the underlying mechanisms for thermostability correlate with the changes in Tm, we measured the thermodynamic basis for stabilization—ΔCp and other thermodynamic parameters—for each of the ancestors. We observed that, while the Tm changes smoothly, the mechanistic basis for stability fluctuates over evolutionary time. Thus, even while overall stability appears to be strongly driven by selection, the proteins explored a wide variety of mechanisms of stabilization, a phenomenon we call “thermodynamic system drift.” This suggests that even on lineages with strong selection to increase stability

  13. Thermodynamic and kinetic aspects of surface acidity

    SciTech Connect

    Dumesic, J.A.

    1992-01-01

    Our research in the general area of acid catalysis involves the characterization of solid acidity and the corresponding assessment of catalytic performance of acidic materials. Acid characterization studies are required to provide essential information about the type of acid site (i.e., Lewis versus Bronsted), the strength of the sites, and the mobility of molecules adsorbed on the acid sites. An accurate measure of acid strength is given by the heat of adsorption of a basic probe molecule on the acid site. A thermodynamic representation of the mobility of adsorbed species on these sites is given by the entropy of adsorption. Important techniques used in these acid site characterization studies include microcalorimetry, thermogravimetric measurements, temperature programmed desorption, infrared spectroscopy and solid state nuclear magnetic resonance. The combination of these acid site characterization studies with reaction kinetics measurements of selected catalytic processes allows the elucidation of possible relationships between surface thermodynamic and kinetic properties of acidic sites. Such relationships are important milestones in formulating effective strategies for the effective utilization of solid acid catalysts. Current work in this direction involves methylamine syntheses over various zeolites, and the basic probe molecules employed include ammonia, methanol, water and mono-, di- and tri-methylamines. 31 refs., 18 figs., 1 tab.

  14. PINT: Protein-protein Interactions Thermodynamic Database.

    PubMed

    Kumar, M D Shaji; Gromiha, M Michael

    2006-01-01

    The first release of Protein-protein Interactions Thermodynamic Database (PINT) contains >1500 data of several thermodynamic parameters along with sequence and structural information, experimental conditions and literature information. Each entry contains numerical data for the free energy change, dissociation constant, association constant, enthalpy change, heat capacity change and so on of the interacting proteins upon binding, which are important for understanding the mechanism of protein-protein interactions. PINT also includes the name and source of the proteins involved in binding, their Protein Information Resource, SWISS-PROT and Protein Data Bank (PDB) codes, secondary structure and solvent accessibility of residues at mutant positions, measuring methods, experimental conditions, such as buffers, ions and additives, and literature information. A WWW interface facilitates users to search data based on various conditions, feasibility to select the terms for output and different sorting options. Further, PINT is cross-linked with other related databases, PIR, SWISS-PROT, PDB and NCBI PUBMED literature database. The database is freely available at http://www.bioinfodatabase.com/pint/index.html. PMID:16381844

  15. Thermodynamic evaluation of a microscale heat pump

    SciTech Connect

    Drost, M.K.; Beckette, M.; Wegeng, R.

    1994-11-01

    The development of microscale thermal components has reached a level of maturity that suggests that complete microthermal systems can be developed. This paper presents the results of a thermodynamic evaluation of a microscale heat pump for space heating and cooling applications. The concept involves fabricating individual unit processes on separate sheets of material and then combining the sheets to form complete systems. The sheet architecture allows a large number of microheat pumps to be fabricated and operated in parallel. Results of the thermodynamic analysis suggest that the microscale heat pump is theoretically feasible. Pressure drop in the evaporators and condensers was not significant, and performance requirements for the microscale compressor are challenging but not unattainable. Results also suggest that there is significant potential for improving heat pump performance by optimizing the integration of the heat pump with the microchannel evaporators and condensers. Sensitivity studies investigated the impact of working fluid selection, heat exchanger approach temperature, and compressor efficiency on cycle performance. Based on the results of this evaluation, additional research on microscale heat exchangers and compressors is suggested.

  16. Superfluid thermodynamic cycle refrigerator

    DOEpatents

    Swift, Gregory W.; Kotsubo, Vincent Y.

    1992-01-01

    A cryogenic refrigerator cools a heat source by cyclically concentrating and diluting the amount of .sup.3 He in a single phase .sup.3 He-.sup.4 He solution. The .sup.3 He in superfluid .sup.4 He acts in a manner of an ideal gas in a vacuum. Thus, refrigeration is obtained using any conventional thermal cycle, but preferably a Stirling or Carnot cycle. A single phase solution of liquid .sup.3 He at an initial concentration in superfluid .sup.4 He is contained in a first variable volume connected to a second variable volume through a superleak device that enables free passage of .sup.4 He while restricting passage of .sup.3 He. The .sup.3 He is compressed (concentrated) and expanded (diluted) in a phased manner to carry out the selected thermal cycle to remove heat from the heat load for cooling below 1 K.

  17. Superfluid thermodynamic cycle refrigerator

    DOEpatents

    Swift, G.W.; Kotsubo, V.Y.

    1992-12-22

    A cryogenic refrigerator cools a heat source by cyclically concentrating and diluting the amount of [sup 3]He in a single phase [sup 3]He-[sup 4]He solution. The [sup 3]He in superfluid [sup 4]He acts in a manner of an ideal gas in a vacuum. Thus, refrigeration is obtained using any conventional thermal cycle, but preferably a Stirling or Carnot cycle. A single phase solution of liquid [sup 3]He at an initial concentration in superfluid [sup 4]He is contained in a first variable volume connected to a second variable volume through a superleak device that enables free passage of [sup 4]He while restricting passage of [sup 3]He. The [sup 3]He is compressed (concentrated) and expanded (diluted) in a phased manner to carry out the selected thermal cycle to remove heat from the heat load for cooling below 1 K. 12 figs.

  18. Thermodynamic properties of minerals

    USGS Publications Warehouse

    Robie, Richard A.

    1962-01-01

    In the ten years since the publication of the national Bureau of Standards comprehensive tables of thermochemical properties, by Rossini and other (1952), a very large body of modern calorimetric and equilibrium data has become available. Because of the complex interrelations among many thermochemical data and the necessity for internal consistency among these values, a complete revision of this standard reference is required. This is also true of the summaries of thermochemical data for the sulfides (Richardson and Jeffes 1952) and for the oxides (Coughlin 1954). The following tables present critically selected values for the heat and free energy of formation, the logarithm of the equilibrium constant of formation Log Kf, the entropy and the molar volume, at 298.15°K (25.0°C) and one atmosphere for minerals.

  19. A thermodynamic review of cryogenic refrigeration cycles for liquefaction of natural gas

    NASA Astrophysics Data System (ADS)

    Chang, Ho-Myung

    2015-12-01

    A thermodynamic review is presented on cryogenic refrigeration cycles for the liquefaction process of natural gas. The main purpose of this review is to examine the thermodynamic structure of various cycles and provide a theoretical basis for selecting a cycle in accordance with different needs and design criteria. Based on existing or proposed liquefaction processes, sixteen ideal cycles are selected and the optimal conditions to achieve their best thermodynamic performance are investigated. The selected cycles include standard and modified versions of Joule-Thomson (JT) cycle, Brayton cycle, and their combined cycle with pure refrigerants (PR) or mixed refrigerants (MR). Full details of the cycles are presented and discussed in terms of FOM (figure of merit) and thermodynamic irreversibility. In addition, a new method of nomenclature is proposed to clearly identify the structure of cycles by abbreviation.

  20. Corrosion Thermodynamics of Magnesium and Alloys from First Principles as a Function of Solvation

    NASA Astrophysics Data System (ADS)

    Limmer, Krista; Williams, Kristen; Andzelm, Jan

    Thermodynamics of corrosion processes occurring on magnesium surfaces, such as hydrogen evolution and water dissociation, have been examined with density functional theory (DFT) to evaluate the effect of impurities and dilute alloying additions. The modeling of corrosion thermodynamics requires examination of species in a variety of chemical and electronic states in order to accurately represent the complex electrochemical corrosion process. In this study, DFT calculations for magnesium corrosion thermodynamics were performed with two DFT codes (VASP and DMol3), with multiple exchange-correlation functionals for chemical accuracy, as well as with various levels of implicit and explicit solvation for surfaces and solvated ions. The accuracy of the first principles calculations has been validated against Pourbaix diagrams constructed from solid, gas and solvated charged ion calculations. For aqueous corrosion, it is shown that a well parameterized implicit solvent is capable of accurately representing all but the first coordinating layer of explicit water for charged ions.

  1. Thermodynamics of Oligonucleotide Duplex Melting

    ERIC Educational Resources Information Center

    Schreiber-Gosche, Sherrie; Edwards, Robert A.

    2009-01-01

    Melting temperatures of oligonucleotides are useful for a number of molecular biology applications, such as the polymerase chain reaction (PCR). Although melting temperatures are often calculated with simplistic empirical equations, application of thermodynamics provides more accurate melting temperatures and an opportunity for students to apply…

  2. A Simple Statistical Thermodynamics Experiment

    ERIC Educational Resources Information Center

    LoPresto, Michael C.

    2010-01-01

    Comparing the predicted and actual rolls of combinations of both two and three dice can help to introduce many of the basic concepts of statistical thermodynamics, including multiplicity, probability, microstates, and macrostates, and demonstrate that entropy is indeed a measure of randomness, that disordered states (those of higher entropy) are…

  3. Recycling, Thermodynamics and Environmental Thrift

    ERIC Educational Resources Information Center

    Berry, R. Stephen

    1972-01-01

    Compares the cost, in terms of thermodynamic potential, of manufacturing automobiles from raw mineral resources or from recycled vehicles, and of the production of extended-life products. Uses this as an example for arguing that new technologies, with efficiencies closer to the theoretical themodynamic minima, are needed if a society is to…

  4. THERMODYNAMICS USED IN ENVIRONMENTAL ENGINEERING

    EPA Science Inventory

    Thermodynamics is a science in which energy transformations are studied as well as their relationships to the changes in the chemical properties of a system. It is the fundamental basis of many engineering fields. The profession of environmental engineering is no exception. In pa...

  5. Thermodynamic properties of gadolinium disilicide

    SciTech Connect

    Lukashenko, G.M.; Polotskaya, R.I.

    1986-11-01

    The authors determine the Gibbs energy, enthalpy, formation heat, and other thermodynamic properties of gadolinium disilicide by measuring the electromotive force in the 830-960 K temperature range in electrolytes consisting of molten tin and various chlorides. The relationship of these properties to crystal structure is briefly discussed.

  6. Some Considerations about Thermodynamic Cycles

    ERIC Educational Resources Information Center

    da Silva, M. F. Ferreira

    2012-01-01

    After completing their introductory studies on thermodynamics at the university level, typically in a second-year university course, most students show a number of misconceptions. In this work, we identify some of those erroneous ideas and try to explain their origins. We also give a suggestion to attack the problem through a systematic and…

  7. Thermodynamics on the Molality Scale

    ERIC Educational Resources Information Center

    Canagaratna, Sebastian G.; Maheswaran, M.

    2013-01-01

    For physical measurements, the compositions of solutions, especially electrolyte solutions, are expressed in terms of molality rather than mole fractions. The development of the necessary thermodynamic equations directly in terms of molality is not common in textbooks, and the treatment in the literature is not very systematic. We develop a…

  8. Thermodynamically Based Equation of State for Shock Wave Studies : Application to the Design of Experiments on Tin

    SciTech Connect

    Buy, Francois; Voltz, Christophe; Llorca, Fabrice

    2006-07-28

    This work is devoted to the evaluation of complex behavior of metals under shock wave loading. It presents a methodology for the design of specific experiments performed for validation of models and the evaluation of a multiphase equation of state for tin. This material has been selected because of the numerous works completed during the past years on its equation of state. We focus on the solid diagram which presents two solid phases. A thermodynamically based equation of state is developed which gives the opportunity to search for singularities which could be activated under particular shock wave loading. In the temperature -- pressure diagram, the superimposed Hugoniot and release paths make apparent a double shock, release shock configurations. We propose the design and the VISAR results of a calibrated shock -- reshock test for investigating the validity and the efficiency of the model for predicting the thermodynamical state of tin (phases mixing, temperature...). Comparison between numerical and experimental data shows the good accuracy of the results given by the EOS.

  9. Accuracy assessment system and operation

    NASA Technical Reports Server (NTRS)

    Pitts, D. E.; Houston, A. G.; Badhwar, G.; Bender, M. J.; Rader, M. L.; Eppler, W. G.; Ahlers, C. W.; White, W. P.; Vela, R. R.; Hsu, E. M. (Principal Investigator)

    1979-01-01

    The accuracy and reliability of LACIE estimates of wheat production, area, and yield is determined at regular intervals throughout the year by the accuracy assessment subsystem which also investigates the various LACIE error sources, quantifies the errors, and relates then to their causes. Timely feedback of these error evaluations to the LACIE project was the only mechanism by which improvements in the crop estimation system could be made during the short 3 year experiment.

  10. Evaluating LANDSAT wildland classification accuracies

    NASA Technical Reports Server (NTRS)

    Toll, D. L.

    1980-01-01

    Procedures to evaluate the accuracy of LANDSAT derived wildland cover classifications are described. The evaluation procedures include: (1) implementing a stratified random sample for obtaining unbiased verification data; (2) performing area by area comparisons between verification and LANDSAT data for both heterogeneous and homogeneous fields; (3) providing overall and individual classification accuracies with confidence limits; (4) displaying results within contingency tables for analysis of confusion between classes; and (5) quantifying the amount of information (bits/square kilometer) conveyed in the LANDSAT classification.

  11. The accuracy of automatic tracking

    NASA Technical Reports Server (NTRS)

    Kastrov, V. V.

    1974-01-01

    It has been generally assumed that tracking accuracy changes similarly to the rate of change of the curve of the measurement conversion. The problem that internal noise increases along with the signals processed by the tracking device and that tracking accuracy thus drops were considered. The main prerequisite for solution is consideration of the dependences of the output signal of the tracking device sensor not only on the measured parameter but on the signal itself.

  12. Evaluating marginal likelihood with thermodynamic integration method and comparison with several other numerical methods

    NASA Astrophysics Data System (ADS)

    Liu, Peigui; Elshall, Ahmed S.; Ye, Ming; Beerli, Peter; Zeng, Xiankui; Lu, Dan; Tao, Yuezan

    2016-02-01

    Evaluating marginal likelihood is the most critical and computationally expensive task, when conducting Bayesian model averaging to quantify parametric and model uncertainties. The evaluation is commonly done by using Laplace approximations to evaluate semianalytical expressions of the marginal likelihood or by using Monte Carlo (MC) methods to evaluate arithmetic or harmonic mean of a joint likelihood function. This study introduces a new MC method, i.e., thermodynamic integration, which has not been attempted in environmental modeling. Instead of using samples only from prior parameter space (as in arithmetic mean evaluation) or posterior parameter space (as in harmonic mean evaluation), the thermodynamic integration method uses samples generated gradually from the prior to posterior parameter space. This is done through a path sampling that conducts Markov chain Monte Carlo simulation with different power coefficient values applied to the joint likelihood function. The thermodynamic integration method is evaluated using three analytical functions by comparing the method with two variants of the Laplace approximation method and three MC methods, including the nested sampling method that is recently introduced into environmental modeling. The thermodynamic integration method outperforms the other methods in terms of their accuracy, convergence, and consistency. The thermodynamic integration method is also applied to a synthetic case of groundwater modeling with four alternative models. The application shows that model probabilities obtained using the thermodynamic integration method improves predictive performance of Bayesian model averaging. The thermodynamic integration method is mathematically rigorous, and its MC implementation is computationally general for a wide range of environmental problems.

  13. Accuracy assessment of NLCD 2006 land cover and impervious surface

    USGS Publications Warehouse

    Wickham, James D.; Stehman, Stephen V.; Gass, Leila; Dewitz, Jon; Fry, Joyce A.; Wade, Timothy G.

    2013-01-01

    Release of NLCD 2006 provides the first wall-to-wall land-cover change database for the conterminous United States from Landsat Thematic Mapper (TM) data. Accuracy assessment of NLCD 2006 focused on four primary products: 2001 land cover, 2006 land cover, land-cover change between 2001 and 2006, and impervious surface change between 2001 and 2006. The accuracy assessment was conducted by selecting a stratified random sample of pixels with the reference classification interpreted from multi-temporal high resolution digital imagery. The NLCD Level II (16 classes) overall accuracies for the 2001 and 2006 land cover were 79% and 78%, respectively, with Level II user's accuracies exceeding 80% for water, high density urban, all upland forest classes, shrubland, and cropland for both dates. Level I (8 classes) accuracies were 85% for NLCD 2001 and 84% for NLCD 2006. The high overall and user's accuracies for the individual dates translated into high user's accuracies for the 2001–2006 change reporting themes water gain and loss, forest loss, urban gain, and the no-change reporting themes for water, urban, forest, and agriculture. The main factor limiting higher accuracies for the change reporting themes appeared to be difficulty in distinguishing the context of grass. We discuss the need for more research on land-cover change accuracy assessment.

  14. The thermodynamic properties of thianthrene and phenoxathiin

    SciTech Connect

    Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A.

    1993-04-01

    Measurements leading to the calculation of the ideal-gas thermodynamic properties are reported for thianthrene (Chemical Abstracts registry number [92-85-3]) and phenoxathiin (registry number [262-20-41]). Experimental methods included combustion calorimetry, adiabatic heat-capacity calorimetry, vibrating-tube densitometry, comparative ebulliometry, inclined-piston gauge manometry, and differential-scanning calorimetry (d.s.c.). Critical properties were estimated for both materials based on the measurement results. Entropies, enthalpies, and Gibbs energies of formation were derived for the ideal gas for both compounds for selected temperatures between 298.15 K and 700 K. The property-measurement results reported here for thianthrene and phenoxathiin provide the first experimental gas-phase Gibbs energies of formation for tricyclic diheteroatom-containing molecules.

  15. The thermodynamic properties of thianthrene and phenoxathiin

    NASA Astrophysics Data System (ADS)

    Steele, W. V.; Chirico, R. D.; Knipmeyer, S. E.; Nguyen, A.

    1993-04-01

    Measurements leading to the calculation of the ideal-gas thermodynamic properties are reported for thianthrene and phenoxathiin. Experimental methods included combustion calorimetry, adiabatic heat-capacity calorimetry, vibrating-tube densitometry, comparative ebulliometry, inclined-piston gauge manometry, and differential-scanning calorimetry (d.s.c.). Critical properties were estimated for both materials based on the measurement results. Entropies, enthalpies, and Gibbs energies of formation were derived for the ideal gas for both compounds for selected temperatures between 298.15 K and 700 K. The property-measurement results reported here for thianthrene and phenoxathiin provide the first experimental gas-phase Gibbs energies of formation for tricyclic diheteroatom-containing molecules.

  16. Thermodynamics and statistical mechanics. [thermodynamic properties of gases

    NASA Technical Reports Server (NTRS)

    1976-01-01

    The basic thermodynamic properties of gases are reviewed and the relations between them are derived from the first and second laws. The elements of statistical mechanics are then formulated and the partition function is derived. The classical form of the partition function is used to obtain the Maxwell-Boltzmann distribution of kinetic energies in the gas phase and the equipartition of energy theorem is given in its most general form. The thermodynamic properties are all derived as functions of the partition function. Quantum statistics are reviewed briefly and the differences between the Boltzmann distribution function for classical particles and the Fermi-Dirac and Bose-Einstein distributions for quantum particles are discussed.

  17. High accuracy autonomous navigation using the global positioning system (GPS)

    NASA Technical Reports Server (NTRS)

    Truong, Son H.; Hart, Roger C.; Shoan, Wendy C.; Wood, Terri; Long, Anne C.; Oza, Dipak H.; Lee, Taesul

    1997-01-01

    The application of global positioning system (GPS) technology to the improvement of the accuracy and economy of spacecraft navigation, is reported. High-accuracy autonomous navigation algorithms are currently being qualified in conjunction with the GPS attitude determination flyer (GADFLY) experiment for the small satellite technology initiative Lewis spacecraft. Preflight performance assessments indicated that these algorithms are able to provide a real time total position accuracy of better than 10 m and a velocity accuracy of better than 0.01 m/s, with selective availability at typical levels. It is expected that the position accuracy will be increased to 2 m if corrections are provided by the GPS wide area augmentation system.

  18. Duality relation between radiation thermodynamics and cosmic string loop thermodynamics

    SciTech Connect

    Jou, D.; Mongiovi, M. S.; Sciacca, M.

    2011-05-15

    We discuss thermodynamics of electromagnetic radiation, with p=(1/3){rho} and S{proportional_to}T{sup 3}V, and of cosmic string loops, with p=-(1/3){rho} and S{proportional_to}T{sup -3}V, where p stands for pressure, T temperature, {rho} energy density, S entropy, and V volume. We write the thermodynamic formalisms under a common framework that illustrates their formal relationship and allows us to go from one to the other through a smooth transformation. From a microscopic perspective, these relations arise from the energy relations u({lambda})=hc/{lambda} for the photons of electromagnetic radiation, and u(l)=(c{sup 4}/a{sup 2}G)l for cosmic string loops, a being a numerical (dimensionless) constant and {lambda} and l the radiation wavelength and the length of a loop; G, c, and h are the gravitational constant, the speed of light in vacuo, and the Planck constant, respectively. The corresponding thermodynamic behaviors are seen to be connected through a related thermal duality corresponding to the change of T by T*=T{sub c}{sup 2}/T, with T{sub c} a reference temperature related to h, c, and G.

  19. Impact of Atmospheric Infrared Sounder (AIRS) Thermodynamic Profiles on Regional Precipitation Forecasting

    NASA Technical Reports Server (NTRS)

    Chou, S.-H.; Zavodsky, B. T.; Jedloved, G. J.

    2010-01-01

    In data sparse regions, remotely-sensed observations can be used to improve analyses and lead to better forecasts. One such source comes from the Atmospheric Infrared Sounder (AIRS), which together with the Advanced Microwave Sounding Unit (AMSU), provides temperature and moisture profiles in clear and cloudy regions with accuracy which approaches that of radiosondes. The purpose of this paper is to describe an approach to assimilate AIRS thermodynamic profile data into a regional configuration of the Advanced Research WRF (ARW) model using WRF-Var. Quality indicators are used to select only the highest quality temperature and moisture profiles for assimilation in clear and partly cloudy regions, and uncontaminated portions of retrievals above clouds in overcast regions. Separate error characteristics for land and water profiles are also used in the assimilation process. Assimilation results indicate that AIRS profiles produce an analysis closer to in situ observations than the background field. Forecasts from a 37-day case study period in the winter of 2007 show that AIRS profile data can lead to improvements in 6-h cumulative precipitation forecasts resulting from improved thermodynamic fields. Additionally, in a convective heavy rainfall event from February 2007, assimilation of AIRS profiles produces a more unstable boundary layer resulting in enhanced updrafts in the model. These updrafts produce a squall line and precipitation totals that more closely reflect ground-based observations than a no AIRS control forecast. The location of available high-quality AIRS profiles ahead of approaching storm systems is found to be of paramount importance to the amount of impact the observations will have on the resulting forecasts.

  20. Thermodynamic model of nonequilibrium phase transitions.

    PubMed

    Martyushev, L M; Konovalov, M S

    2011-07-01

    Within the scope of a thermodynamic description using the maximum entropy production principle, transitions from one nonequilibrium (kinetic) regime to another are considered. It is shown that in the case when power-law dependencies of thermodynamic flux on force are similar for two regimes, only a transition accompanied by a positive jump of thermodynamic flux is possible between them. It is found that the difference in powers of the dependencies of thermodynamic fluxes on forces results in a number of interesting nonequilibrium transitions between kinetic regimes, including the reentrant one with a negative jump of thermodynamic flux. PMID:21867119

  1. Thermodynamic properties of modified gravity theories

    NASA Astrophysics Data System (ADS)

    Bamba, Kazuharu

    2016-06-01

    We review thermodynamic properties of modified gravity theories, such as F(R) gravity and f(T) gravity, where R is the scalar curvature and T is the torsion scalar in teleparallelism. In particular, we explore the equivalence between the equations of motion for modified gravity theories and the Clausius relation in thermodynamics. In addition, thermodynamics of the cosmological apparent horizon is investigated in f(T) gravity. We show both equilibrium and nonequilibrium descriptions of thermodynamics. It is demonstrated that the second law of thermodynamics in the universe can be met, when the temperature of the outside of the apparent horizon is equivalent to that of the inside of it.

  2. A thermodynamic model for gas adsorption isotherms

    SciTech Connect

    Riazi, M.R.; Khan, A.R.

    1999-02-15

    In this paper based on the principle of solution thermodynamics for gas-solid equilibrium, a relation is developed to express gas adsorption isotherms. An activity coefficient model based on weight fraction of sorbate in the solid phase has been derived that well describes the behavior of various gases on different types of adsorbents. The proposed model has been evaluated and compared with four other models commonly used for gas adsorption isotherms in the literature. For 12 different systems at various isotherms for the temperature range {minus}128 to 100 C and the pressure range 0.02 to 1219 kPa for 689 data points, the proposed model predicts equilibrium pressure with an average deviation of 5.3%, which is about half of the error obtained from other methods. The proposed model clearly outperforms other available methods such as the vacancy solution theory, the ideal adsorption solution model, and other various modified forms of the Langmuir isotherm. Unique features of the proposed model are its simplicity, generality, and accuracy over the entire pressure and temperature ranges.

  3. Thermodynamic Properties of the Group IA Elements

    NASA Astrophysics Data System (ADS)

    Alcock, C. B.; Chase, M. W.; Itkin, V. P.

    1994-05-01

    This review describes thermodynamic properties of condensed phases of the alkali metals, excluding francium for which the amount of information is too limited. The properties considered are: heat capacities from 0 to 1600 K, temperatures and enthalpies of fusion and martensitic transformation in Li and Na; discussion on the Debye temperature and electronic heat capacity coefficient at absolute zero temperature is also included. The paper is the second part of a series. Similar to our previous assessment of the II A group, this paper considers original studies, especially with respect to factors which influence the accuracy and reliability of results. Recommendations derived from such analyses are compared with most advanced previous reviews made at the Institute for High Temperatures (Moscow) and the National Institute of Standards and Technology (Washington). The properties of individual elements of the group are compared and suggestions are made for experimental studies which should improve poorly measured quantities. The review is supplemented by an IBM PC database which contains references, assessed data, brief description of studies, and has facilities for fitting and plotting of data and for adding new information. §

  4. Current Concept of Geometrical Accuracy

    NASA Astrophysics Data System (ADS)

    Görög, Augustín; Görögová, Ingrid

    2014-06-01

    Within the solving VEGA 1/0615/12 research project "Influence of 5-axis grinding parameters on the shank cutteŕs geometric accuracy", the research team will measure and evaluate geometrical accuracy of the produced parts. They will use the contemporary measurement technology (for example the optical 3D scanners). During the past few years, significant changes have occurred in the field of geometrical accuracy. The objective of this contribution is to analyse the current standards in the field of geometric tolerance. It is necessary to bring an overview of the basic concepts and definitions in the field. It will prevent the use of outdated and invalidated terms and definitions in the field. The knowledge presented in the contribution will provide the new perspective of the measurement that will be evaluated according to the current standards.

  5. Nonequilibrium thermodynamics of an interface

    NASA Astrophysics Data System (ADS)

    Savin, Thierry; Schweizer, Marco; Öttinger, Hans Christian

    Interfacial thermodynamics has deep ramifications in understanding the boundary conditions of transport theories. We present a formulation of local equilibrium for interfaces that extends the thermodynamics of the ``dividing surface,'' as introduced by Gibbs, to nonequilibrium settings such as evaporation or condensation. By identifying the precise position of the dividing surface in the interfacial region with a gauge degree of freedom, we exploit gauge-invariance requirements to consistently define the intensive variables for the interface. The model is verified under stringent conditions by employing high-precision nonequilibrium molecular dynamics simulations of a coexisting vapor-liquid Lennard-Jones fluid. We conclude that the interfacial temperature is determined using the surface tension as a ``thermometer,'' and can be significantly different from the temperatures of the adjacent phases.

  6. Thermodynamic effects on developed cavitation

    NASA Technical Reports Server (NTRS)

    Holl, J. W.; Billet, M. L.; Weir, D. S.

    1975-01-01

    The results of an investigation of thermodynamic effects are presented. Distributions of temperature and pressure in a developed cavity were measured for zero- and quarter-caliber ogives. A semiempirical entrainment theory was developed to correlate the measured temperature depression in the cavity. This theory correlates the maximum temperature depression expressed in dimensionless form as the Jakob number in terms of the dimensionless numbers of Nusselt, Reynolds, Froude, and Peclet, and dimensionless cavity length, L/D. The results show that in general, the temperature depression increases with L/D and temperature and the cavitation number based on measured cavity pressure is a function of L/D for a given model contour, independent of the thermodynamic effect.

  7. The Thermodynamics of Soil Solutions

    NASA Astrophysics Data System (ADS)

    Bohn, Hinrich

    Soil chemistry has spawned a number of textbooks in the last 5 years, and this is one of the best. The mathematical treatment makes the reading heavy going, but it will provide many rewards. The book's scope is too narrow and the treatment too detailed for beginning soil chemistry courses, but it is excellent for advanced soil chemistry courses. It is also an excellent book for those wishing an introduction to the thermodynamics of terrestrial waters contacting sediments. Some people object to the use of equilibrium in natural open systems because, in the strict sense, they never reach equilibrium. Soils seem to be close enough, and their rate of change slow enough, that equilibrium thermodynamics often apply. Brought into the laboratory and made a closed system, soils can attain at least a partial equilibrium.

  8. Thermodynamics of stochastic Turing machines

    NASA Astrophysics Data System (ADS)

    Strasberg, Philipp; Cerrillo, Javier; Schaller, Gernot; Brandes, Tobias

    2015-10-01

    In analogy to Brownian computers we explicitly show how to construct stochastic models which mimic the behavior of a general-purpose computer (a Turing machine). Our models are discrete state systems obeying a Markovian master equation, which are logically reversible and have a well-defined and consistent thermodynamic interpretation. The resulting master equation, which describes a simple one-step process on an enormously large state space, allows us to thoroughly investigate the thermodynamics of computation for this situation. Especially in the stationary regime we can well approximate the master equation by a simple Fokker-Planck equation in one dimension. We then show that the entropy production rate at steady state can be made arbitrarily small, but the total (integrated) entropy production is finite and grows logarithmically with the number of computational steps.

  9. Dissipation Bound for Thermodynamic Control

    NASA Astrophysics Data System (ADS)

    Machta, Benjamin B.

    2015-12-01

    Biological and engineered systems operate by coupling function to the transfer of heat and/or particles down a thermal or chemical gradient. In idealized deterministically driven systems, thermodynamic control can be exerted reversibly, with no entropy production, as long as the rate of the protocol is made slow compared to the equilibration time of the system. Here we consider fully realizable, entropically driven systems where the control parameters themselves obey rules that are reversible and that acquire directionality in time solely through dissipation. We show that when such a system moves in a directed way through thermodynamic space, it must produce entropy that is on average larger than its generalized displacement as measured by the Fisher information metric. This distance measure is subextensive but cannot be made small by slowing the rate of the protocol.

  10. Thermodynamic geometry of supercooled water.

    PubMed

    May, Helge-Otmar; Mausbach, Peter; Ruppeiner, George

    2015-03-01

    The thermodynamic curvature scalar R is evaluated for supercooled water with a two-state equation of state correlated with the most recent available experimental data. This model assumes a liquid-liquid critical point. Our investigation extends the understanding of the thermodynamic behavior of R considerably. We show that R diverges to -∞ when approaching the assumed liquid-liquid critical point. This limit is consistent with all of the fluid critical point models known so far. In addition, we demonstrate a sign change of R along the liquid-liquid line from negative near the critical point to positive on moving away from the critical point in the low density "ice-like" liquid phase. We also trace out the Widom line in phase space. In addition, we investigate increasing correlation length in supercooled water and compare our results with recent published small angle x-ray scattering measurements. PMID:25871088

  11. Dissipation Bound for Thermodynamic Control.

    PubMed

    Machta, Benjamin B

    2015-12-31

    Biological and engineered systems operate by coupling function to the transfer of heat and/or particles down a thermal or chemical gradient. In idealized deterministically driven systems, thermodynamic control can be exerted reversibly, with no entropy production, as long as the rate of the protocol is made slow compared to the equilibration time of the system. Here we consider fully realizable, entropically driven systems where the control parameters themselves obey rules that are reversible and that acquire directionality in time solely through dissipation. We show that when such a system moves in a directed way through thermodynamic space, it must produce entropy that is on average larger than its generalized displacement as measured by the Fisher information metric. This distance measure is subextensive but cannot be made small by slowing the rate of the protocol. PMID:26764981

  12. Thermodynamics of stochastic Turing machines.

    PubMed

    Strasberg, Philipp; Cerrillo, Javier; Schaller, Gernot; Brandes, Tobias

    2015-10-01

    In analogy to Brownian computers we explicitly show how to construct stochastic models which mimic the behavior of a general-purpose computer (a Turing machine). Our models are discrete state systems obeying a Markovian master equation, which are logically reversible and have a well-defined and consistent thermodynamic interpretation. The resulting master equation, which describes a simple one-step process on an enormously large state space, allows us to thoroughly investigate the thermodynamics of computation for this situation. Especially in the stationary regime we can well approximate the master equation by a simple Fokker-Planck equation in one dimension. We then show that the entropy production rate at steady state can be made arbitrarily small, but the total (integrated) entropy production is finite and grows logarithmically with the number of computational steps. PMID:26565165

  13. Chemical reactions in endoreversible thermodynamics

    NASA Astrophysics Data System (ADS)

    Wagner, Katharina; Hoffmann, Karl Heinz

    2016-01-01

    Endoreversible thermodynamics is a theory for the (approximate) description of thermodynamic non-equilibrium systems, which allows us to capture the ever present irreversibilities of real processes. For instance in heat engines the dissipation due to finite heat transport capabilities, as well as the resulting limitations in the energy fluxes, can be incorporated into the theory. It has thus been very successful in closing the gap between observed and theoretically predicted efficiencies. Here an extension of the theory is provided, with which chemical reactions can be included in the formalism. This opens up a wide field of applications for endoreversible modeling and the investigation of dissipative processes, for instance in fuel cells or batteries.

  14. Stochastic thermodynamics with information reservoirs.

    PubMed

    Barato, Andre C; Seifert, Udo

    2014-10-01

    We generalize stochastic thermodynamics to include information reservoirs. Such information reservoirs, which can be modeled as a sequence of bits, modify the second law. For example, work extraction from a system in contact with a single heat bath becomes possible if the system also interacts with an information reservoir. We obtain an inequality, and the corresponding fluctuation theorem, generalizing the standard entropy production of stochastic thermodynamics. From this inequality we can derive an information processing entropy production, which gives the second law in the presence of information reservoirs. We also develop a systematic linear response theory for information processing machines. For a unicyclic machine powered by an information reservoir, the efficiency at maximum power can deviate from the standard value of 1/2. For the case where energy is consumed to erase the tape, the efficiency at maximum erasure rate is found to be 1/2. PMID:25375481

  15. Thermodynamic Model of Spatial Memory

    NASA Astrophysics Data System (ADS)

    Kaufman, Miron; Allen, P.

    1998-03-01

    We develop and test a thermodynamic model of spatial memory. Our model is an application of statistical thermodynamics to cognitive science. It is related to applications of the statistical mechanics framework in parallel distributed processes research. Our macroscopic model allows us to evaluate an entropy associated with spatial memory tasks. We find that older adults exhibit higher levels of entropy than younger adults. Thurstone's Law of Categorical Judgment, according to which the discriminal processes along the psychological continuum produced by presentations of a single stimulus are normally distributed, is explained by using a Hooke spring model of spatial memory. We have also analyzed a nonlinear modification of the ideal spring model of spatial memory. This work is supported by NIH/NIA grant AG09282-06.

  16. The 4th Thermodynamic Principle?

    SciTech Connect

    Montero Garcia, Jose de la Luz; Novoa Blanco, Jesus Francisco

    2007-04-28

    It should be emphasized that the 4th Principle above formulated is a thermodynamic principle and, at the same time, is mechanical-quantum and relativist, as it should inevitably be and its absence has been one of main the theoretical limitations of the physical theory until today.We show that the theoretical discovery of Dimensional Primitive Octet of Matter, the 4th Thermodynamic Principle, the Quantum Hexet of Matter, the Global Hexagonal Subsystem of Fundamental Constants of Energy and the Measurement or Connected Global Scale or Universal Existential Interval of the Matter is that it is possible to be arrived at a global formulation of the four 'forces' or fundamental interactions of nature. The Einstein's golden dream is possible.

  17. Thermodynamic Integration Networks and Their Application to Charge Transfer Reactions within the AauDyPI Fungal Peroxidase.

    PubMed

    Bauß, Anna; Langenmaier, Michael; Strittmatter, Eric; Plattner, Dietmar A; Koslowski, Thorsten

    2016-06-01

    We present a computer simulation study of the thermodynamics and kinetics of charge transfer reactions within the fungal peroxidase AauDyPI from Auricularia auriculae-judae. Driving forces and reorganization energies are obtained from a thermodynamic integration scheme based upon molecular dynamics simulations. To enhance the numerical accuracy, the free energies are analyzed within a least-squares scheme of a closely knit thermodynamic network. We identify Tyr147, Tyr229, and Trp105 as oxidative agents, and find Trp377 to be a long-lived reaction intermediate. The results are compared to recent experimental findings. PMID:27182684

  18. Nonequilibrium thermodynamics of pressure solution

    NASA Astrophysics Data System (ADS)

    Lehner, F. K.; Bataille, J.

    1984-01-01

    This paper is concerned with the thermodynamic theory of solution and precipitation processes in wet crustal rocks and with the mechanism of steady pressure-solution slip in ‘contact zones,’ such as grain-to-grain contacts, fracture surfaces, and permeable gouge layers, that are infiltrated by a mobile aqueous solution phase. A local dissipation jump condition at the phase boundary is fundamental to identifying the thermodynamic force driving the solution and precipitation process and is used here in setting up linear phenomenological relations to model near-equilibrium phase transformation kinetics. The local thermodynamic equilibrium of a stressed pure solid in contact with its melt or solution phase is governed by Gibbs's relation, which is rederived here, in a manner emphasizing its independence of constitutive assumptions for the solid while neglecting surface tension and diffusion in the solid. Fluid-infiltrated contact zones, such as those formed by rough surfaces, cannot generally be in thermodynamic equilibrium, especially during an ongoing process of pressure-solution slip, and the existing equilibrium formulations are incorrect in overlooking dissipative processes tending to eliminate fluctuations in superficial free energies due to stress concentrations near asperities, defects, or impurities. Steady pressure-solution slip is likely to exhibit a nonlinear dependence of slip rate on shear stress and effective normal stress, due to a dependence of the contact-zone state on the latter. Given that this dependence is negligible within some range, linear relations for pressure-solution slip can be derived for the limiting cases of diffusion-controlled and interface-reaction-controlled rates. A criterion for rate control by one of these mechanisms is set by the magnitude of the dimensionless quantity kδ/2C pD, where k is the interfacial transfer coefficient, δ is the mean diffusion path length, C p is the solubility at pressure p, and D is the mass

  19. Horizon thermodynamics and spacetime mappings

    NASA Astrophysics Data System (ADS)

    Faraoni, Valerio; Vitagliano, Vincenzo

    2014-03-01

    When black holes are dynamical, event horizons are replaced by apparent and trapping horizons. Conformal and Kerr-Schild transformations are widely used in relation to dynamical black holes, and we study the behavior under such transformations of quantities related to the thermodynamics of these horizons, such as the Misner-Sharp-Hernandez mass (internal energy), the Kodama vector, surface gravity, and temperature. The transformation properties are not those expected on the basis of naive arguments.

  20. General Thermodynamic Heat Engine Models

    NASA Astrophysics Data System (ADS)

    Nuwayhid, R. Y.; Moukalled, F.; Denton, J. C.

    2002-11-01

    Heat engine models, starting from the most fundamental Carnot case, are analyzed. Two major methods of viewing the power plant as a thermodynamic heat engine are presented and studied. Realistic models are sought by introducing internal heat transport or bypass heat leak treatments. Simple treatments are presented to convey the general modeling ideas without unnecessary complications. Some new results are obtained and certain old results are commented on.

  1. Gluon Thermodynamics at Intermediate Coupling

    SciTech Connect

    Andersen, Jens O.; Strickland, Michael; Su Nan

    2010-03-26

    We calculate the thermodynamic functions of Yang-Mills theory to three-loop order using the hard-thermal-loop perturbation theory reorganization of finite temperature quantum field theory. We show that at three-loop order hard-thermal-loop perturbation theory is compatible with lattice results for the pressure, energy density, and entropy down to temperatures T{approx}2-3T{sub c}.

  2. Thermodynamic States in Explosion Fields

    SciTech Connect

    Kuhl, A L

    2010-03-12

    We investigate the thermodynamic states occurring in explosion fields from condensed explosive charges. These states are often modeled with a Jones-Wilkins-Lee (JWL) function. However, the JWL function is not a Fundamental Equation of Thermodynamics, and therefore cannot give a complete specification of such states. We use the Cheetah code of Fried to study the loci of states of the expanded detonation products gases from C-4 charges, and their combustion products air. In the Le Chatelier Plane of specific-internal-energy versus temperature, these loci are fit with a Quadratic Model function u(T), which has been shown to be valid for T < 3,000 K and p < 1k-bar. This model is used to derive a Fundamental Equation u(v,s) for C-4. Given u(v,s), one can use Maxwell's Relations to derive all other thermodynamic functions, such as temperature: T(v,s), pressure: p(v,s), enthalpy: h(v,s), Gibbs free energy: g(v,s) and Helmholz free energy: f(v,s); these loci are displayed in figures for C-4. Such complete equations of state are needed for numerical simulations of blast waves from explosive charges, and their reflections from surfaces.

  3. Thermodynamical journey in plant biology

    PubMed Central

    Barbacci, Adelin; Magnenet, Vincent; Lahaye, Marc

    2015-01-01

    Nonequilibrium irreversible thermodynamics constitute a meaningful point of view suitable to explore life with a rich paradigm. This analytical framework can be used to span the gap from molecular processes to plant function and shows great promise to create a holistic description of life. Since living organisms dissipate energy, exchange entropy and matter with their environment, they can be assimilated to dissipative structures. This concept inherited from nonequilibrium thermodynamics has four properties which defines a scale independent framework suitable to provide a simpler and more comprehensive view of the highly complex plant biology. According to this approach, a biological function is modeled as a cascade of dissipative structures. Each dissipative structure, corresponds to a biological process, which is initiated by the amplification of a fluctuation. Evolution of the process leads to the breakage of the system symmetry and to the export of entropy. Exporting entropy to the surrounding environment corresponds to collecting information about it. Biological actors which break the symmetry of the system and which store information are by consequence, key actors on which experiments and data analysis focus most. This paper aims at illustrating properties of dissipative structure through familiar examples and thus initiating the dialogue between nonequilibrium thermodynamics and plant biology. PMID:26175747

  4. Predicting RNA pseudoknot folding thermodynamics.

    PubMed

    Cao, Song; Chen, Shi-Jie

    2006-01-01

    Based on the experimentally determined atomic coordinates for RNA helices and the self-avoiding walks of the P (phosphate) and C4 (carbon) atoms in the diamond lattice for the polynucleotide loop conformations, we derive a set of conformational entropy parameters for RNA pseudoknots. Based on the entropy parameters, we develop a folding thermodynamics model that enables us to compute the sequence-specific RNA pseudoknot folding free energy landscape and thermodynamics. The model is validated through extensive experimental tests both for the native structures and for the folding thermodynamics. The model predicts strong sequence-dependent helix-loop competitions in the pseudoknot stability and the resultant conformational switches between different hairpin and pseudoknot structures. For instance, for the pseudoknot domain of human telomerase RNA, a native-like and a misfolded hairpin intermediates are found to coexist on the (equilibrium) folding pathways, and the interplay between the stabilities of these intermediates causes the conformational switch that may underlie a human telomerase disease. PMID:16709732

  5. Thermodynamic Modeling of the YO(l.5)-ZrO2 System

    NASA Technical Reports Server (NTRS)

    Jacobson, Nathan S.; Liu, Zi-Kui; Kaufman, Larry; Zhang, Fan

    2003-01-01

    The YO1.5-ZrO2 system consists of five solid solutions, one liquid solution, and one intermediate compound. A thermodynamic description of this system is developed, which allows calculation of the phase diagram and thermodynamic properties. Two different solution models are used-a neutral species model with YO1.5 and ZrO2 as the components and a charged species model with Y(+3), Zr(+4), O(-2), and vacancies as components. For each model, regular and sub-regular solution parameters are derived fiom selected equilibrium phase and thermodynamic data.

  6. Development of a Stirling System Dynamic Model With Enhanced Thermodynamics

    NASA Technical Reports Server (NTRS)

    Regan, Timothy F.; Lewandowski, Edward J.

    2005-01-01

    The Stirling Convertor System Dynamic Model developed at NASA Glenn Research Center is a software model developed from first principles that includes the mechanical and mounting dynamics, the thermodynamics, the linear alternator, and the controller of a free-piston Stirling power convertor, along with the end user load. As such it represents the first detailed modeling tool for fully integrated Stirling convertor-based power systems. The thermodynamics of the model were originally a form of the isothermal Stirling cycle. In some situations it may be desirable to improve the accuracy of the Stirling cycle portion of the model. An option under consideration is to enhance the SDM thermodynamics by coupling the model with Gedeon Associates Sage simulation code. The result will be a model that gives a more accurate prediction of the performance and dynamics of the free-piston Stirling convertor. A method of integrating the Sage simulation code with the System Dynamic Model is described. Results of SDM and Sage simulation are compared to test data. Model parameter estimation and model validation are discussed.

  7. Thermodynamic pathways to genome spatial organization in the cell nucleus.

    PubMed

    Nicodemi, Mario; Prisco, Antonella

    2009-03-18

    The architecture of the eukaryotic genome is characterized by a high degree of spatial organization. Chromosomes occupy preferred territories correlated to their state of activity and, yet, displace their genes to interact with remote sites in complex patterns requiring the orchestration of a huge number of DNA loci and molecular regulators. Far from random, this organization serves crucial functional purposes, but its governing principles remain elusive. By computer simulations of a statistical mechanics model, we show how architectural patterns spontaneously arise from the physical interaction between soluble binding molecules and chromosomes via collective thermodynamics mechanisms. Chromosomes colocalize, loops and territories form, and find their relative positions as stable thermodynamic states. These are selected by thermodynamic switches, which are regulated by concentrations/affinity of soluble mediators and by number/location of their attachment sites along chromosomes. Our thermodynamic switch model of nuclear architecture, thus, explains on quantitative grounds how well-known cell strategies of upregulation of DNA binding proteins or modification of chromatin structure can dynamically shape the organization of the nucleus. PMID:19289043

  8. ACCURACY AND TRACE ORGANIC ANALYSES

    EPA Science Inventory

    Accuracy in trace organic analysis presents a formidable problem to the residue chemist. He is confronted with the analysis of a large number and variety of compounds present in a multiplicity of substrates at levels as low as parts-per-trillion. At these levels, collection, isol...

  9. Improving Speaking Accuracy through Awareness

    ERIC Educational Resources Information Center

    Dormer, Jan Edwards

    2013-01-01

    Increased English learner accuracy can be achieved by leading students through six stages of awareness. The first three awareness stages build up students' motivation to improve, and the second three provide learners with crucial input for change. The final result is "sustained language awareness," resulting in ongoing…

  10. The hidden KPI registration accuracy.

    PubMed

    Shorrosh, Paul

    2011-09-01

    Determining the registration accuracy rate is fundamental to improving revenue cycle key performance indicators. A registration quality assurance (QA) process allows errors to be corrected before bills are sent and helps registrars learn from their mistakes. Tools are available to help patient access staff who perform registration QA manually. PMID:21923052

  11. Improved accuracies for satellite tracking

    NASA Technical Reports Server (NTRS)

    Kammeyer, P. C.; Fiala, A. D.; Seidelmann, P. K.

    1991-01-01

    A charge coupled device (CCD) camera on an optical telescope which follows the stars can be used to provide high accuracy comparisons between the line of sight to a satellite, over a large range of satellite altitudes, and lines of sight to nearby stars. The CCD camera can be rotated so the motion of the satellite is down columns of the CCD chip, and charge can be moved from row to row of the chip at a rate which matches the motion of the optical image of the satellite across the chip. Measurement of satellite and star images, together with accurate timing of charge motion, provides accurate comparisons of lines of sight. Given lines of sight to stars near the satellite, the satellite line of sight may be determined. Initial experiments with this technique, using an 18 cm telescope, have produced TDRS-4 observations which have an rms error of 0.5 arc second, 100 m at synchronous altitude. Use of a mosaic of CCD chips, each having its own rate of charge motion, in the focal place of a telescope would allow point images of a geosynchronous satellite and of stars to be formed simultaneously in the same telescope. The line of sight of such a satellite could be measured relative to nearby star lines of sight with an accuracy of approximately 0.03 arc second. Development of a star catalog with 0.04 arc second rms accuracy and perhaps ten stars per square degree would allow determination of satellite lines of sight with 0.05 arc second rms absolute accuracy, corresponding to 10 m at synchronous altitude. Multiple station time transfers through a communications satellite can provide accurate distances from the satellite to the ground stations. Such observations can, if calibrated for delays, determine satellite orbits to an accuracy approaching 10 m rms.

  12. MAPPING SPATIAL THEMATIC ACCURACY WITH FUZZY SETS

    EPA Science Inventory

    Thematic map accuracy is not spatially homogenous but variable across a landscape. Properly analyzing and representing spatial pattern and degree of thematic map accuracy would provide valuable information for using thematic maps. However, current thematic map accuracy measures (...

  13. Thermodynamic Studies for Drug Design and Screening

    PubMed Central

    Garbett, Nichola C.; Chaires, Jonathan B.

    2012-01-01

    Introduction A key part of drug design and development is the optimization of molecular interactions between an engineered drug candidate and its binding target. Thermodynamic characterization provides information about the balance of energetic forces driving binding interactions and is essential for understanding and optimizing molecular interactions. Areas covered This review discusses the information that can be obtained from thermodynamic measurements and how this can be applied to the drug development process. Current approaches for the measurement and optimization of thermodynamic parameters are presented, specifically higher throughput and calorimetric methods. Relevant literature for this review was identified in part by bibliographic searches for the period 2004 – 2011 using the Science Citation Index and PUBMED and the keywords listed below. Expert opinion The most effective drug design and development platform comes from an integrated process utilizing all available information from structural, thermodynamic and biological studies. Continuing evolution in our understanding of the energetic basis of molecular interactions and advances in thermodynamic methods for widespread application are essential to realize the goal of thermodynamically-driven drug design. Comprehensive thermodynamic evaluation is vital early in the drug development process to speed drug development towards an optimal energetic interaction profile while retaining good pharmacological properties. Practical thermodynamic approaches, such as enthalpic optimization, thermodynamic optimization plots and the enthalpic efficiency index, have now matured to provide proven utility in design process. Improved throughput in calorimetric methods remains essential for even greater integration of thermodynamics into drug design. PMID:22458502

  14. Statistical thermodynamics of the isomerization reaction between n-heptane and isoheptane.

    PubMed

    Yu, Tao; Zheng, Jingjing; Truhlar, Donald G

    2012-01-14

    We have employed electronic structure calculations and the recently proposed multi-structural (MS) anharmonicity method to calculate partition functions and thermodynamic quantities, in particular entropy and heat capacity, for n-heptane and isoheptane. We included all structures, of which there are 59 for n-heptane and 37 for isoheptane, and we carried out the calculations both in the local harmonic approximation and by including torsional (T) anharmonicity. In addition, ΔS°, ΔH, and ΔG° for the isomerization reaction between these two species were also calculated. It is found that all calculated thermodynamic quantities based on the MS-T approximation in the temperature range from 298 K to 1500 K agree well with experimental data from the American Petroleum Institute (API) tables or Thermodynamics Research Center (TRC) data series and with values obtained from Benson's empirical parameters fit to experiment. This demonstrates not only the high accuracy of the electronic structure calculations but also that the MS-T method can be used to include both multiple-structure anharmonicity and torsional anharmonicity in the calculation of thermodynamic properties for complex molecules that contain many torsions. It also gives us confidence that we can apply the MS-T statistical thermodynamic method to obtain thermodynamic properties (i) over a broader temperature range than that for which data are available in the API tables, TRC data series, or from empirical estimation and (ii) to the many molecules for which experimental data are not available at any temperature. PMID:22119933

  15. Exploring the thermodynamics of a universal Fermi gas

    NASA Astrophysics Data System (ADS)

    Nascimbène, S.; Navon, N.; Jiang, K. J.; Chevy, F.; Salomon, C.

    2010-02-01

    One of the greatest challenges in modern physics is to understand the behaviour of an ensemble of strongly interacting particles. A class of quantum many-body systems (such as neutron star matter and cold Fermi gases) share the same universal thermodynamic properties when interactions reach the maximum effective value allowed by quantum mechanics, the so-called unitary limit. This makes it possible in principle to simulate some astrophysical phenomena inside the highly controlled environment of an atomic physics laboratory. Previous work on the thermodynamics of a two-component Fermi gas led to thermodynamic quantities averaged over the trap, making comparisons with many-body theories developed for uniform gases difficult. Here we develop a general experimental method that yields the equation of state of a uniform gas, as well as enabling a detailed comparison with existing theories. The precision of our equation of state leads to new physical insights into the unitary gas. For the unpolarized gas, we show that the low-temperature thermodynamics of the strongly interacting normal phase is well described by Fermi liquid theory, and we localize the superfluid transition. For a spin-polarized system, our equation of state at zero temperature has a 2 per cent accuracy and extends work on the phase diagram to a new regime of precision. We show in particular that, despite strong interactions, the normal phase behaves as a mixture of two ideal gases: a Fermi gas of bare majority atoms and a non-interacting gas of dressed quasi-particles, the fermionic polarons.

  16. Soft mean spherical approximation for dusty plasma liquids: Level of accuracy and analytic expressions

    SciTech Connect

    Tolias, P.; Ratynskaia, S.; Angelis, U. de

    2015-08-15

    The soft mean spherical approximation is employed for the study of the thermodynamics of dusty plasma liquids, the latter treated as Yukawa one-component plasmas. Within this integral theory method, the only input necessary for the calculation of the reduced excess energy stems from the solution of a single non-linear algebraic equation. Consequently, thermodynamic quantities can be routinely computed without the need to determine the pair correlation function or the structure factor. The level of accuracy of the approach is quantified after an extensive comparison with numerical simulation results. The approach is solved over a million times with input spanning the whole parameter space and reliable analytic expressions are obtained for the basic thermodynamic quantities.

  17. Fundamental limitations for quantum and nanoscale thermodynamics.

    PubMed

    Horodecki, Michał; Oppenheim, Jonathan

    2013-01-01

    The relationship between thermodynamics and statistical physics is valid in the thermodynamic limit-when the number of particles becomes very large. Here we study thermodynamics in the opposite regime-at both the nanoscale and when quantum effects become important. Applying results from quantum information theory, we construct a theory of thermodynamics in these limits. We derive general criteria for thermodynamical state transitions, and, as special cases, find two free energies: one that quantifies the deterministically extractable work from a small system in contact with a heat bath, and the other that quantifies the reverse process. We find that there are fundamental limitations on work extraction from non-equilibrium states, owing to finite size effects and quantum coherences. This implies that thermodynamical transitions are generically irreversible at this scale. As one application of these methods, we analyse the efficiency of small heat engines and find that they are irreversible during the adiabatic stages of the cycle. PMID:23800725

  18. Fundamental limitations for quantum and nanoscale thermodynamics

    NASA Astrophysics Data System (ADS)

    Horodecki, Michał; Oppenheim, Jonathan

    2013-06-01

    The relationship between thermodynamics and statistical physics is valid in the thermodynamic limit—when the number of particles becomes very large. Here we study thermodynamics in the opposite regime—at both the nanoscale and when quantum effects become important. Applying results from quantum information theory, we construct a theory of thermodynamics in these limits. We derive general criteria for thermodynamical state transitions, and, as special cases, find two free energies: one that quantifies the deterministically extractable work from a small system in contact with a heat bath, and the other that quantifies the reverse process. We find that there are fundamental limitations on work extraction from non-equilibrium states, owing to finite size effects and quantum coherences. This implies that thermodynamical transitions are generically irreversible at this scale. As one application of these methods, we analyse the efficiency of small heat engines and find that they are irreversible during the adiabatic stages of the cycle.

  19. Thermodynamic studies on lithium ferrites

    SciTech Connect

    Rakshit, S.K.; Parida, S.C.; Naik, Y.P.; Chaudhary, Ziley Singh; Venugopal, V.

    2011-05-15

    Thermodynamic studies on ternary oxides of Li-Fe-O systems were carried out using differential scanning calorimetry, Knudsen effusion mass spectrometry, and solid-state electrochemical technique based on fluoride electrolyte. Heat capacities of LiFe{sub 5}O{sub 8}(s) and LiFeO{sub 2}(s) were determined in the temperature range 127-861 K using differential scanning calorimetry. Gibbs energies of formation of LiFe{sub 5}O{sub 8}(s) and LiFeO{sub 2}(s) were determined using Knudsen effusion mass spectrometry and solid-state galvanic cell technique. The combined least squares fits can be represented as {Delta}{sub f}G{sub m}{sup o}(LiFe{sub 5}O{sub 8},s,T)/kJ mol{sup -1} ({+-}6)=-2341+0.6764(T/K) (588{<=}T/K{<=}971) {Delta}{sub f}G{sub m}{sup o}(LiFeO{sub 2},s,T)/kJ mol{sup -1} ({+-}3)=-708+0.1656(T/K) (569{<=}T/K{<=}1021) The temperature independent term of the above equations represents {Delta}{sub f}H{sup o}{sub m}(T{sub av}) and temperature dependent term represents negative change in entropy of the respective compounds. Thermodynamic analysis shows that LiFe{sub 5}O{sub 8}(s) is more stable compared to LiFeO{sub 2}(s). -- Graphical abstract: Comparison of {Delta}{sub f}G{sub m}{sup o}(T) of lithium ferrites determined using different techniques. Display Omitted Highlights: {yields} Thermodynamic studies on Li-Fe-O system using DSC, KEQMS and galvanic cell. {yields} Heat capacities of LiFe{sub 5}O{sub 8}(s) and LiFeO{sub 2}(s) were determined using DSC 127-861 K. {yields} {Delta}{sub f}G{sup o}{sub m} of these compounds were determined and compared. {yields} Thermodynamic tables for LiFe{sub 5}O{sub 8}(s) and LiFeO{sub 2}(s) were constructed.

  20. Thermodynamic laws in isolated systems

    NASA Astrophysics Data System (ADS)

    Hilbert, Stefan; Hänggi, Peter; Dunkel, Jörn

    2014-12-01

    The recent experimental realization of exotic matter states in isolated quantum systems and the ensuing controversy about the existence of negative absolute temperatures demand a careful analysis of the conceptual foundations underlying microcanonical thermostatistics. Here we provide a detailed comparison of the most commonly considered microcanonical entropy definitions, focusing specifically on whether they satisfy or violate the zeroth, first, and second laws of thermodynamics. Our analysis shows that, for a broad class of systems that includes all standard classical Hamiltonian systems, only the Gibbs volume entropy fulfills all three laws simultaneously. To avoid ambiguities, the discussion is restricted to exact results and analytically tractable examples.

  1. Thermodynamic Properties of Supported Catalysts

    SciTech Connect

    Gorte, Raymond J.

    2014-03-26

    The goals of this work were to develop Coulometric Titration as a method for characterizing the thermodynamic redox properties of oxides and to apply this technique to the characterization of ceria- and vanadia-based catalysts. The redox properties of ceria and vanadia are a major part of what makes these materials catalytically active but their properties are also dependent on their structure and the presence of other oxides. Quantifying these properties through the measurement of oxidation energetics was the goal of this work.

  2. Thermodynamics of Lifshitz black holes

    NASA Astrophysics Data System (ADS)

    Devecioǧlu, Deniz Olgu; Sarıoǧlu, Özgür

    2011-06-01

    We apply the recently extended conserved Killing charge definition of Abbott-Deser-Tekin formalism to compute, for the first time, the energies of analytic Lifshitz black holes in higher dimensions. We then calculate the temperature and the entropy of this large family of solutions, and study and discuss the first law of black hole thermodynamics. Along the way we also identify the possible critical points of the relevant quadratic curvature gravity theories. Separately, we also apply the generalized Killing charge definition to compute the energy and the angular momentum of the warped AdS3 black hole solution of the three-dimensional new massive gravity theory.

  3. Statistical thermodynamics of soft surfaces

    NASA Astrophysics Data System (ADS)

    Safran, S. A.

    2002-03-01

    We review the continuum, statistical thermodynamics of surfaces and interfaces in soft matter where both the energy and entropy of the surface are comparable. These systems include complex fluids that are dominated by either surface tension or the interfacial curvature, such as: fluid and solid interfaces, colloidal dispersions, macromolecular solutions, membranes, and other self-assembling aggregates such as micelles, vesicles, and microemulsions. The primary focus is on the theoretical concepts, their universality, and the role of fluctuations and inhomogeneities with connections to relevant experimental systems.

  4. Mechanics and thermodynamics in lubrication

    NASA Technical Reports Server (NTRS)

    Cameron, A.; Gentle, C. R.

    1973-01-01

    The causes for breakdown in the lubricant film of mineral oils are discussed. It is stated that the critical point is caused by desorption of the naturally occurring surface active agent and can be described by thermodynamic analysis. The effect of different metals in lubrication is surveyed. The problem of breakdown in elastohydrodynamic lubrication is treated phenomenologically by studying traction. The topics considered are classical and non-Newtonian explanations, anomalous film thickness and viscosity effects, surface roughness contributions, and solidification of the lubricant. Reasons for the apparent granular traction characteristics are examined.

  5. Thermodynamic data for uranium fluorides

    SciTech Connect

    Leitnaker, J.M.

    1983-03-01

    Self-consistent thermodynamic data have been tabulated for uranium fluorides between UF/sub 4/ and UF/sub 6/, including UF/sub 4/ (solid and gas), U/sub 4/F/sub 17/ (solid), U/sub 2/F/sub 9/ (solid), UF/sub 5/ (solid and gas), U/sub 2/F/sub 10/ (gas), and UF/sub 6/ (solid, liquid, and gas). Included are thermal function - the heat capacity, enthalpy, and free energy function, heats of formation, and vaporization behavior.

  6. Thermodynamic laws in isolated systems.

    PubMed

    Hilbert, Stefan; Hänggi, Peter; Dunkel, Jörn

    2014-12-01

    The recent experimental realization of exotic matter states in isolated quantum systems and the ensuing controversy about the existence of negative absolute temperatures demand a careful analysis of the conceptual foundations underlying microcanonical thermostatistics. Here we provide a detailed comparison of the most commonly considered microcanonical entropy definitions, focusing specifically on whether they satisfy or violate the zeroth, first, and second laws of thermodynamics. Our analysis shows that, for a broad class of systems that includes all standard classical Hamiltonian systems, only the Gibbs volume entropy fulfills all three laws simultaneously. To avoid ambiguities, the discussion is restricted to exact results and analytically tractable examples. PMID:25615053

  7. Some problems in relativistic thermodynamics

    SciTech Connect

    Veitsman, E. V.

    2007-11-15

    The relativistic equations of state for ideal and real gases, as well as for various interface regions, have been derived. These dependences help to eliminate some controversies in the relativistic thermodynamics based on the special theory of relativity. It is shown, in particular, that the temperature of system whose velocity tends to the velocity of light in vacuum varies in accordance with the Ott law T = T{sub 0}/{radical}1 - v{sup 2}/c{sup 2}. Relativistic dependences for heat and mass transfer, for Ohm's law, and for a viscous flow of a liquid have also been derived.

  8. A high accuracy sun sensor

    NASA Astrophysics Data System (ADS)

    Bokhove, H.

    The High Accuracy Sun Sensor (HASS) is described, concentrating on measurement principle, the CCD detector used, the construction of the sensorhead and the operation of the sensor electronics. Tests on a development model show that the main aim of a 0.01-arcsec rms stability over a 10-minute period is closely approached. Remaining problem areas are associated with the sensor sensitivity to illumination level variations, the shielding of the detector, and the test and calibration equipment.

  9. Municipal water consumption forecast accuracy

    NASA Astrophysics Data System (ADS)

    Fullerton, Thomas M.; Molina, Angel L.

    2010-06-01

    Municipal water consumption planning is an active area of research because of infrastructure construction and maintenance costs, supply constraints, and water quality assurance. In spite of that, relatively few water forecast accuracy assessments have been completed to date, although some internal documentation may exist as part of the proprietary "grey literature." This study utilizes a data set of previously published municipal consumption forecasts to partially fill that gap in the empirical water economics literature. Previously published municipal water econometric forecasts for three public utilities are examined for predictive accuracy against two random walk benchmarks commonly used in regional analyses. Descriptive metrics used to quantify forecast accuracy include root-mean-square error and Theil inequality statistics. Formal statistical assessments are completed using four-pronged error differential regression F tests. Similar to studies for other metropolitan econometric forecasts in areas with similar demographic and labor market characteristics, model predictive performances for the municipal water aggregates in this effort are mixed for each of the municipalities included in the sample. Given the competitiveness of the benchmarks, analysts should employ care when utilizing econometric forecasts of municipal water consumption for planning purposes, comparing them to recent historical observations and trends to insure reliability. Comparative results using data from other markets, including regions facing differing labor and demographic conditions, would also be helpful.

  10. Cost and accuracy of advanced breeding trial designs in apple

    PubMed Central

    Harshman, Julia M; Evans, Kate M; Hardner, Craig M

    2016-01-01

    Trialing advanced candidates in tree fruit crops is expensive due to the long-term nature of the planting and labor-intensive evaluations required to make selection decisions. How closely the trait evaluations approximate the true trait value needs balancing with the cost of the program. Designs of field trials of advanced apple candidates in which reduced number of locations, the number of years and the number of harvests per year were modeled to investigate the effect on the cost and accuracy in an operational breeding program. The aim was to find designs that would allow evaluation of the most additional candidates while sacrificing the least accuracy. Critical percentage difference, response to selection, and correlated response were used to examine changes in accuracy of trait evaluations. For the quality traits evaluated, accuracy and response to selection were not substantially reduced for most trial designs. Risk management influences the decision to change trial design, and some designs had greater risk associated with them. Balancing cost and accuracy with risk yields valuable insight into advanced breeding trial design. The methods outlined in this analysis would be well suited to other horticultural crop breeding programs. PMID:27019717

  11. Thermodynamics of Enzyme-Catalyzed Reactions Database

    National Institute of Standards and Technology Data Gateway

    SRD 74 Thermodynamics of Enzyme-Catalyzed Reactions Database (Web, free access)   The Thermodynamics of Enzyme-Catalyzed Reactions Database contains thermodynamic data on enzyme-catalyzed reactions that have been recently published in the Journal of Physical and Chemical Reference Data (JPCRD). For each reaction the following information is provided: the reference for the data, the reaction studied, the name of the enzyme used and its Enzyme Commission number, the method of measurement, the data and an evaluation thereof.

  12. Quantum thermodynamics: a nonequilibrium Green's function approach.

    PubMed

    Esposito, Massimiliano; Ochoa, Maicol A; Galperin, Michael

    2015-02-27

    We establish the foundations of a nonequilibrium theory of quantum thermodynamics for noninteracting open quantum systems strongly coupled to their reservoirs within the framework of the nonequilibrium Green's functions. The energy of the system and its coupling to the reservoirs are controlled by a slow external time-dependent force treated to first order beyond the quasistatic limit. We derive the four basic laws of thermodynamics and characterize reversible transformations. Stochastic thermodynamics is recovered in the weak coupling limit. PMID:25768745

  13. Thermodynamically driven, syn-selective vinylogous aldol reaction of tetronamides.

    PubMed

    Karak, Milandip; Barbosa, Luiz C A; Acosta, Jaime A M; Sarotti, Ariel M; Boukouvalas, John

    2016-06-01

    A stereoselective vinylogous aldol reaction of N-monosubstituted tetronamides with aldehydes is described. The procedure is simple and scalable, works well with both aromatic and aliphatic aldehydes, and affords mainly the corresponding syn-aldol adducts. In many cases, the latter are obtained essentially free of their anti-isomers (dr > 99 : 1) in high yields (70-90%). Experimental and computational studies suggest that the observed diastereoselectivity arises through anti-syn isomer interconversion, enabled by an iterative retro-aldol/aldol reaction. PMID:27163151

  14. The Geometric Accuracy Validation of the ZY-3 Mapping Satellite

    NASA Astrophysics Data System (ADS)

    Gao, X.; Tang, X.; Zhang, G.; Zhu, X.

    2013-05-01

    ZiYuan-3 (ZY-3) mapping satellite is the first civilian high-resolution stereo mapping satellite of China. The satellite's objective is oriented towards plotting 1:50,000 and 1:25,000 topographic maps. This article proposes ZY-3 mapping satellite Rigorous Image Geometry Model and Rational Function Model (RFM). In addition, this paper utilizes the image of the ZY-3 satellite with the region of flatlands, hills and mountains for the block adjustment experiment. Different ground control points are selected and the accuracy is validated by check points, and the some Digital Surface Model (DSM), Digital Orthophoto Map (DOM) are generated and the accuracy is also validated by check points. The experiment reveals that the planar accuracy of DOM and vertical accuracy of DSM are better than 3m and 2 m, respectively. The experiment demonstrates the effectiveness of ZY-3 mapping satellite image geometry model.

  15. Coherence and measurement in quantum thermodynamics.

    PubMed

    Kammerlander, P; Anders, J

    2016-01-01

    Thermodynamics is a highly successful macroscopic theory widely used across the natural sciences and for the construction of everyday devices, from car engines to solar cells. With thermodynamics predating quantum theory, research now aims to uncover the thermodynamic laws that govern finite size systems which may in addition host quantum effects. Recent theoretical breakthroughs include the characterisation of the efficiency of quantum thermal engines, the extension of classical non-equilibrium fluctuation theorems to the quantum regime and a new thermodynamic resource theory has led to the discovery of a set of second laws for finite size systems. These results have substantially advanced our understanding of nanoscale thermodynamics, however putting a finger on what is genuinely quantum in quantum thermodynamics has remained a challenge. Here we identify information processing tasks, the so-called projections, that can only be formulated within the framework of quantum mechanics. We show that the physical realisation of such projections can come with a non-trivial thermodynamic work only for quantum states with coherences. This contrasts with information erasure, first investigated by Landauer, for which a thermodynamic work cost applies for classical and quantum erasure alike. Repercussions on quantum work fluctuation relations and thermodynamic single-shot approaches are also discussed. PMID:26916503

  16. Coherence and measurement in quantum thermodynamics

    PubMed Central

    Kammerlander, P.; Anders, J.

    2016-01-01

    Thermodynamics is a highly successful macroscopic theory widely used across the natural sciences and for the construction of everyday devices, from car engines to solar cells. With thermodynamics predating quantum theory, research now aims to uncover the thermodynamic laws that govern finite size systems which may in addition host quantum effects. Recent theoretical breakthroughs include the characterisation of the efficiency of quantum thermal engines, the extension of classical non-equilibrium fluctuation theorems to the quantum regime and a new thermodynamic resource theory has led to the discovery of a set of second laws for finite size systems. These results have substantially advanced our understanding of nanoscale thermodynamics, however putting a finger on what is genuinely quantum in quantum thermodynamics has remained a challenge. Here we identify information processing tasks, the so-called projections, that can only be formulated within the framework of quantum mechanics. We show that the physical realisation of such projections can come with a non-trivial thermodynamic work only for quantum states with coherences. This contrasts with information erasure, first investigated by Landauer, for which a thermodynamic work cost applies for classical and quantum erasure alike. Repercussions on quantum work fluctuation relations and thermodynamic single-shot approaches are also discussed. PMID:26916503

  17. Classical Solution Thermodynamics: A Retrospective View.

    ERIC Educational Resources Information Center

    Van Ness, H. C.; Abbott, M. M.

    1985-01-01

    Examines topics related to classical solution thermodynamics, considering energy, enthalpy, and the Gibbs function. Applicable mathematical equations are introduced and discussed when appropriate. (JN)

  18. Stochastic deformation of a thermodynamic symplectic structure

    NASA Astrophysics Data System (ADS)

    Kazinski, P. O.

    2009-01-01

    A stochastic deformation of a thermodynamic symplectic structure is studied. The stochastic deformation is analogous to the deformation of an algebra of observables such as deformation quantization, but for an imaginary deformation parameter (the Planck constant). Gauge symmetries of thermodynamics and corresponding stochastic mechanics, which describes fluctuations of a thermodynamic system, are revealed and gauge fields are introduced. A physical interpretation to the gauge transformations and gauge fields is given. An application of the formalism to a description of systems with distributed parameters in a local thermodynamic equilibrium is considered.

  19. Stochastic deformation of a thermodynamic symplectic structure.

    PubMed

    Kazinski, P O

    2009-01-01

    A stochastic deformation of a thermodynamic symplectic structure is studied. The stochastic deformation is analogous to the deformation of an algebra of observables such as deformation quantization, but for an imaginary deformation parameter (the Planck constant). Gauge symmetries of thermodynamics and corresponding stochastic mechanics, which describes fluctuations of a thermodynamic system, are revealed and gauge fields are introduced. A physical interpretation to the gauge transformations and gauge fields is given. An application of the formalism to a description of systems with distributed parameters in a local thermodynamic equilibrium is considered. PMID:19256999

  20. Coherence and measurement in quantum thermodynamics

    NASA Astrophysics Data System (ADS)

    Kammerlander, P.; Anders, J.

    2016-02-01

    Thermodynamics is a highly successful macroscopic theory widely used across the natural sciences and for the construction of everyday devices, from car engines to solar cells. With thermodynamics predating quantum theory, research now aims to uncover the thermodynamic laws that govern finite size systems which may in addition host quantum effects. Recent theoretical breakthroughs include the characterisation of the efficiency of quantum thermal engines, the extension of classical non-equilibrium fluctuation theorems to the quantum regime and a new thermodynamic resource theory has led to the discovery of a set of second laws for finite size systems. These results have substantially advanced our understanding of nanoscale thermodynamics, however putting a finger on what is genuinely quantum in quantum thermodynamics has remained a challenge. Here we identify information processing tasks, the so-called projections, that can only be formulated within the framework of quantum mechanics. We show that the physical realisation of such projections can come with a non-trivial thermodynamic work only for quantum states with coherences. This contrasts with information erasure, first investigated by Landauer, for which a thermodynamic work cost applies for classical and quantum erasure alike. Repercussions on quantum work fluctuation relations and thermodynamic single-shot approaches are also discussed.

  1. A thermodynamic analysis of the system LiAlSiO4-NaAlSiO4-Al2O3-SiO2-H2O based on new heat capacity, thermal expansion, and compressibility data for selected phases

    NASA Astrophysics Data System (ADS)

    Fasshauer, Detlef W.; Chatterjee, Niranjan D.; Cemic, Ladislav

    Heat capacity, thermal expansion, and compressibility data have been obtained for a number of selected phases of the system NaAlSiO4-LiAlSiO4-Al2O3-SiO2-H2O. All Cp measurements have been executed by DSC in the temperature range 133-823K. The data for T>=223K have been fitted to the function Cp(T)=a+cT -2+dT -0.5+fT -3, the fit parameters being The thermal expansion data (up to 525°C) have been fitted to the function V0(T)=V0(T) [1+v1 (T-T0)+v2 (T-T0)2], with T0=298.15K. The room-temperature compressibility data (up to 6 GPa) have been smoothed by the Murnaghan equation of state. The resulting parameters are These data, along with other phase property and reaction reversal data from the literature, have been simultaneously processed by the Bayes method to derive an internally consistent thermodynamic dataset (see Tables 6 and 7) for the NaAlSiO4-LiAlSiO4-Al2O3-SiO2-H2O quinary. Phase diagrams generated from this dataset are compatible with cookeite-, ephesite-, and paragonite-bearing assemblages observed in metabauxites and common metasediments. Phase diagrams obtained from the same database are also in agreement with the cookeite-free, petalite-, spodumene-, eucryptite-, and bikitaite-bearing assemblages known to develop in the subsolidus phase of recrystallization of lithium-bearing pegmatites. It is gratifying to note that the cookeite phase relations predicted earlier by Vidal and Goffé (1991) in the context of the system Li2O-Al2O3-SiO2-H2O agree with our results in a general way.

  2. Thermodynamically based DNA strand design

    PubMed Central

    Tulpan, Dan; Andronescu, Mirela; Chang, Seo Bong; Shortreed, Michael R.; Condon, Anne; Hoos, Holger H.; Smith, Lloyd M.

    2005-01-01

    We describe a new algorithm for design of strand sets, for use in DNA computations or universal microarrays. Our algorithm can design sets that satisfy any of several thermodynamic and combinatorial constraints, which aim to maximize desired hybridizations between strands and their complements, while minimizing undesired cross-hybridizations. To heuristically search for good strand sets, our algorithm uses a conflict-driven stochastic local search approach, which is known to be effective in solving comparable search problems. The PairFold program of Andronescu et al. [M. Andronescu, Z. C. Zhang and A. Condon (2005) J. Mol. Biol., 345, 987–1001; M. Andronescu, R. Aguirre-Hernandez, A. Condon, and H. Hoos (2003) Nucleic Acids Res., 31, 3416–3422.] is used to calculate the minimum free energy of hybridization between two mismatched strands. We describe new thermodynamic measures of the quality of strand sets. With respect to these measures of quality, our algorithm consistently finds, within reasonable time, sets that are significantly better than previously published sets in the literature. PMID:16145053

  3. Thermodynamics of reformulated automotive fuels

    SciTech Connect

    Zudkevitch, D.; Murthy, A.K.S.; Gmehling, J.

    1995-06-01

    Two methods for predicting Reid vapor pressure (Rvp) and initial vapor emissions of reformulated gasoline blends that contain one or more oxygenated compounds show excellent agreement with experimental data. In the first method, method A, D-86 distillation data for gasoline blends are used for predicting Rvp from a simulation of the mini dry vapor pressure equivalent (Dvpe) experiment. The other method, method B, relies on analytical information (PIANO analyses) of the base gasoline and uses classical thermodynamics for simulating the same Rvp equivalent (Rvpe) mini experiment. Method B also predicts composition and other properties for the fuel`s initial vapor emission. Method B, although complex, is more useful in that is can predict properties of blends without a D-86 distillation. An important aspect of method B is its capability to predict composition of initial vapor emissions from gasoline blends. Thus, it offers a powerful tool to planners of gasoline blending. Method B uses theoretically sound formulas, rigorous thermodynamic routines and uses data and correlations of physical properties that are in the public domain. Results indicate that predictions made with both methods agree very well with experimental values of Dvpe. Computer simulation methods were programmed and tested.

  4. Inconsistencies in steady state thermodynamics

    NASA Astrophysics Data System (ADS)

    Dickman, Ronald; Motai, Ricardo

    2014-03-01

    We address the issue of extending thermodynamics to nonequilibrium steady states. Using driven stochastic lattice gases, we ask whether consistent definitions of an effective chemical potential μ, and an effective temperature Te, are possible. These quantities are determined via zero-flux conditions of particles and energy between the driven system and a reservoir. For the models considered here, the fluxes are given in terms of certain stationary average densities, eliminating the need to perturb the system by actually exchanging particles; μ and Te are thereby obtained via open-circuit measurements, using a virtual reservoir. In the lattice gas with nearest-neighbor exclusion, temperature is not relevant, and we find that the effective chemical potential, a function of density and drive strength, satisfies the zeroth law, and correctly predicts the densities of coexisting systems. In the Katz-Lebowitz-Spohn driven lattice gas, both μ and Te need to be defined. We show analytically that the zeroth law is violated, and determine the size of the violations numerically. Our results highlight a fundamental inconsistency in the extension of thermodynamics to nonequilibrium steady states. Research supported by CNPq, Brazil.

  5. Thermodynamic indicators for environmental certification.

    PubMed

    Panzieri, Margherita; Porcelli, Marcello; Pulselli, Federico Maria

    2002-09-01

    The Earth is an open thermodynamic system, that remains in a steady state far from the equilibrium, through energy and matter exchanges with the surrounding environment. These natural constraints, which prevent the system from maximizing its entropy, are threatened by human action and our ecosystem needs urgent protection. In this viewpoint the environmental certification was born, according to international standards ISO 14001, ISO 14040, and European Regulation EMAS. These are voluntary adhesions to a program of environmental protection by companies, administrations and organizations which, starting from the respect of the existing environmental laws and regulations, decide to further improve their environmental performance. To obtain and maintain certification of a system is necessary to apply some indicators to evaluate its environmental performance and to demonstrate its progressive improvement. Here we propose to use for this purpose the thermodynamic indicators produced from energy analysis by Odum. The case study is Montalcino city (Italy) and energy indicators are used to evaluate environmental performance of this system where exist different activities, from agricultural productions, to tourism. Results show that energy analysis could become a valid standard monitoring method for environmental certification, especially in consideration of its wide application field. PMID:12407910

  6. Thermodynamic studies on lithium ferrites

    NASA Astrophysics Data System (ADS)

    Rakshit, S. K.; Parida, S. C.; Naik, Y. P.; Chaudhary, Ziley Singh; Venugopal, V.

    2011-05-01

    Thermodynamic studies on ternary oxides of Li-Fe-O systems were carried out using differential scanning calorimetry, Knudsen effusion mass spectrometry, and solid-state electrochemical technique based on fluoride electrolyte. Heat capacities of LiFe 5O 8(s) and LiFeO 2(s) were determined in the temperature range 127-861 K using differential scanning calorimetry. Gibbs energies of formation of LiFe 5O 8(s) and LiFeO 2(s) were determined using Knudsen effusion mass spectrometry and solid-state galvanic cell technique. The combined least squares fits can be represented as Δ fGmo(LiFe 5O 8,s, T)/kJ mol -1 (±6)=-2341+0.6764( T/K) (588≤ T/K≤971) Δ fGmo(LiFeO 2,s, T)/kJ mol -1 (±3)=-708+0.1656( T/K) (569≤ T/K≤1021) The temperature independent term of the above equations represents Δ fHom( Tav) and temperature dependent term represents negative change in entropy of the respective compounds. Thermodynamic analysis shows that LiFe 5O 8(s) is more stable compared to LiFeO 2(s).

  7. Thermodynamic States in Explosion Fields

    SciTech Connect

    Kuhl, A L

    2009-10-16

    Here we investigate the thermodynamic states occurring in explosion fields from the detonation of condensed explosives in air. In typical applications, the pressure of expanded detonation products gases is modeled by a Jones-Wilkins-Lee (JWL) function: P{sub JWL} = f(v,s{sub CJ}); constants in that function are fit to cylinder test data. This function provides a specification of pressure as a function of specific volume, v, along the expansion isentrope (s = constant = s{sub CJ}) starting at the Chapman-Jouguet (CJ) state. However, the JWL function is not a fundamental equation of thermodynamics, and therefore gives an incomplete specification of states. For example, explosions inherently involve shock reflections from surfaces; this changes the entropy of the products, and in such situations the JWL function provides no information on the products states. In addition, most explosives are not oxygen balanced, so if hot detonation products mix with air, they after-burn, releasing the heat of reaction via a turbulent combustion process. This raises the temperature of explosion products cloud to the adiabatic flame temperature ({approx}3,000K). Again, the JWL function provides no information on the combustion products states.

  8. Thermodynamic depth of causal states: Objective complexity via minimal representations

    SciTech Connect

    Crutchfield, J.P. |; Shalizi, C.R. |

    1999-01-01

    Thermodynamic depth is an appealing but flawed structural complexity measure. It depends on a set of macroscopic states for a system, but neither its original introduction by Lloyd and Pagels nor any follow-up work has considered how to select these states. Depth, therefore, is at root arbitrary. Computational mechanics, an alternative approach to structural complexity, provides a definition for a system{close_quote}s minimal, necessary causal states and a procedure for finding them. We show that the rate of increase in thermodynamic depth, or {ital dive}, is the system{close_quote}s reverse-time Shannon entropy rate, and so depth only measures degrees of macroscopic randomness, not structure. To fix this, we redefine the depth in terms of the causal state representation{emdash}{epsilon}-machines{emdash}and show that this representation gives the minimum dive consistent with accurate prediction. Thus, {epsilon}-machines are optimally shallow. {copyright} {ital 1999} {ital The American Physical Society}

  9. Thermodynamic Studies to Support Extraction of Uranium from Seawater

    SciTech Connect

    Rao, Linfeng

    2015-09-01

    This milestone report summarizes the data obtained in FY15 on the major task of quantifying the binding strength of amidoxime-related ligands. Thermodynamic studies of the interaction between U(VI) and amidoxime ligand HLIII were studied to quantify the binding ability of U(VI) with amidoxime-related ligands and help to select grafting/reaction conditions so that higher yield of preferred amidoxime-related ligands is obtained. Besides the thermodynamic task, structural studies on vanadium complexation with amidoxime ligand were conducted to help understand the extremely strong sorption of vanadium on poly(amidoxime) sorbents. Data processing and summarization of the vanadium system are in progress and will be included in the next milestone report.

  10. Thermodynamic and kinetic investigation of agomelatine polymorph transformation.

    PubMed

    Zhang, Qi; Jiang, Linglei; Mei, Xuefeng

    2016-03-01

    Thermodynamic properties of polymorphic forms I and II of Agomelatine were investigated and the bimorphism was determined to be monotropically related. The phase transition kinetics from metastable form I to thermodynamically stable form II was studied and a quantification method was developed based on X-ray powder diffraction technique. Various solid-state kinetic models were examined and the results were fit to the experimental data. The nucleation kinetic models were found to be the best fit to describe the experimental data across the temperature range. The activation energy of the form transformation was calculated in the range of 116-122 kJ mol(-1), irrespective of which kinetic model selected. PMID:25414117

  11. Curation accuracy of model organism databases.

    PubMed

    Keseler, Ingrid M; Skrzypek, Marek; Weerasinghe, Deepika; Chen, Albert Y; Fulcher, Carol; Li, Gene-Wei; Lemmer, Kimberly C; Mladinich, Katherine M; Chow, Edmond D; Sherlock, Gavin; Karp, Peter D

    2014-01-01

    Manual extraction of information from the biomedical literature-or biocuration-is the central methodology used to construct many biological databases. For example, the UniProt protein database, the EcoCyc Escherichia coli database and the Candida Genome Database (CGD) are all based on biocuration. Biological databases are used extensively by life science researchers, as online encyclopedias, as aids in the interpretation of new experimental data and as golden standards for the development of new bioinformatics algorithms. Although manual curation has been assumed to be highly accurate, we are aware of only one previous study of biocuration accuracy. We assessed the accuracy of EcoCyc and CGD by manually selecting curated assertions within randomly chosen EcoCyc and CGD gene pages and by then validating that the data found in the referenced publications supported those assertions. A database assertion is considered to be in error if that assertion could not be found in the publication cited for that assertion. We identified 10 errors in the 633 facts that we validated across the two databases, for an overall error rate of 1.58%, and individual error rates of 1.82% for CGD and 1.40% for EcoCyc. These data suggest that manual curation of the experimental literature by Ph.D-level scientists is highly accurate. Database URL: http://ecocyc.org/, http://www.candidagenome.org// PMID:24923819

  12. Accuracy assessment of landslide prediction models

    NASA Astrophysics Data System (ADS)

    Othman, A. N.; Mohd, W. M. N. W.; Noraini, S.

    2014-02-01

    The increasing population and expansion of settlements over hilly areas has greatly increased the impact of natural disasters such as landslide. Therefore, it is important to developed models which could accurately predict landslide hazard zones. Over the years, various techniques and models have been developed to predict landslide hazard zones. The aim of this paper is to access the accuracy of landslide prediction models developed by the authors. The methodology involved the selection of study area, data acquisition, data processing and model development and also data analysis. The development of these models are based on nine different landslide inducing parameters i.e. slope, land use, lithology, soil properties, geomorphology, flow accumulation, aspect, proximity to river and proximity to road. Rank sum, rating, pairwise comparison and AHP techniques are used to determine the weights for each of the parameters used. Four (4) different models which consider different parameter combinations are developed by the authors. Results obtained are compared to landslide history and accuracies for Model 1, Model 2, Model 3 and Model 4 are 66.7, 66.7%, 60% and 22.9% respectively. From the results, rank sum, rating and pairwise comparison can be useful techniques to predict landslide hazard zones.

  13. Quantitative code accuracy evaluation of ISP33

    SciTech Connect

    Kalli, H.; Miwrrin, A.; Purhonen, H.

    1995-09-01

    Aiming at quantifying code accuracy, a methodology based on the Fast Fourier Transform has been developed at the University of Pisa, Italy. The paper deals with a short presentation of the methodology and its application to pre-test and post-test calculations submitted to the International Standard Problem ISP33. This was a double-blind natural circulation exercise with a stepwise reduced primary coolant inventory, performed in PACTEL facility in Finland. PACTEL is a 1/305 volumetrically scaled, full-height simulator of the Russian type VVER-440 pressurized water reactor, with horizontal steam generators and loop seals in both cold and hot legs. Fifteen foreign organizations participated in ISP33, with 21 blind calculations and 20 post-test calculations, altogether 10 different thermal hydraulic codes and code versions were used. The results of the application of the methodology to nine selected measured quantities are summarized.

  14. Accuracy of lineaments mapping from space

    NASA Technical Reports Server (NTRS)

    Short, Nicholas M.

    1989-01-01

    The use of Landsat and other space imaging systems for lineaments detection is analyzed in terms of their effectiveness in recognizing and mapping fractures and faults, and the results of several studies providing a quantitative assessment of lineaments mapping accuracies are discussed. The cases under investigation include a Landsat image of the surface overlying a part of the Anadarko Basin of Oklahoma, the Landsat images and selected radar imagery of major lineaments systems distributed over much of Canadian Shield, and space imagery covering a part of the East African Rift in Kenya. It is demonstrated that space imagery can detect a significant portion of a region's fracture pattern, however, significant fractions of faults and fractures recorded on a field-produced geological map are missing from the imagery as it is evident in the Kenya case.

  15. Sampling Molecular Conformers in Solution with Quantum Mechanical Accuracy at a Nearly Molecular-Mechanics Cost.

    PubMed

    Rosa, Marta; Micciarelli, Marco; Laio, Alessandro; Baroni, Stefano

    2016-09-13

    We introduce a method to evaluate the relative populations of different conformers of molecular species in solution, aiming at quantum mechanical accuracy, while keeping the computational cost at a nearly molecular-mechanics level. This goal is achieved by combining long classical molecular-dynamics simulations to sample the free-energy landscape of the system, advanced clustering techniques to identify the most relevant conformers, and thermodynamic perturbation theory to correct the resulting populations, using quantum-mechanical energies from density functional theory. A quantitative criterion for assessing the accuracy thus achieved is proposed. The resulting methodology is demonstrated in the specific case of cyanin (cyanidin-3-glucoside) in water solution. PMID:27494227

  16. Measuring Diagnoses: ICD Code Accuracy

    PubMed Central

    O'Malley, Kimberly J; Cook, Karon F; Price, Matt D; Wildes, Kimberly Raiford; Hurdle, John F; Ashton, Carol M

    2005-01-01

    Objective To examine potential sources of errors at each step of the described inpatient International Classification of Diseases (ICD) coding process. Data Sources/Study Setting The use of disease codes from the ICD has expanded from classifying morbidity and mortality information for statistical purposes to diverse sets of applications in research, health care policy, and health care finance. By describing a brief history of ICD coding, detailing the process for assigning codes, identifying where errors can be introduced into the process, and reviewing methods for examining code accuracy, we help code users more systematically evaluate code accuracy for their particular applications. Study Design/Methods We summarize the inpatient ICD diagnostic coding process from patient admission to diagnostic code assignment. We examine potential sources of errors at each step and offer code users a tool for systematically evaluating code accuracy. Principle Findings Main error sources along the “patient trajectory” include amount and quality of information at admission, communication among patients and providers, the clinician's knowledge and experience with the illness, and the clinician's attention to detail. Main error sources along the “paper trail” include variance in the electronic and written records, coder training and experience, facility quality-control efforts, and unintentional and intentional coder errors, such as misspecification, unbundling, and upcoding. Conclusions By clearly specifying the code assignment process and heightening their awareness of potential error sources, code users can better evaluate the applicability and limitations of codes for their particular situations. ICD codes can then be used in the most appropriate ways. PMID:16178999

  17. Thermodynamic equilibrium at heterogeneous pressure

    NASA Astrophysics Data System (ADS)

    Vrijmoed, Johannes C.; Podladchikov, Yuri Y.

    2014-05-01

    Recent advances in metamorphic petrology point out the importance of grain-scale pressure variations in high-temperature metamorphic rocks. Pressures derived from chemical zonation using unconventional geobarometry based on equal chemical potentials fit mechanically feasible pressure variations. Here a thermodynamic equilibrium method is presented that predicts chemical zoning as a result of pressure variations by Gibbs energy minimization. Equilibrium thermodynamic prediction of the chemical zoning in the case of pressure heterogeneity is done by constraint Gibbs minimization using linear programming techniques. Compositions of phases considered in the calculation are discretized into 'pseudo-compounds' spanning the entire compositional space. Gibbs energies of these discrete compounds are generated for a given range and resolution of pressures for example derived by barometry or from mechanical model predictions. Gibbs energy minimization is subsequently performed considering all compounds of different composition and pressure. In addition to constraining the system composition a certain proportion of the system is constraint at a specified pressure. Input pressure variations need to be discretized and each discrete pressure defines an additional constraint for the minimization. The proportion of the system at each different pressure is equally distributed over the number of input pressures. For example if two input pressures P1 and P2 are specified, two constraints are added: 50 percent of the system is constraint at P1 while the remaining 50 percent is constraint at P2. The method has been tested for a set of 10 input pressures obtained by Tajčmanová et al. (2014) using their unconventional geobarometry method in a plagioclase rim around kyanite. Each input pressure is added as constraint to the minimization (1/10 percent of the system for each discrete pressure). Constraining the system composition to the average composition of the plagioclase rim

  18. Thermodynamic geometry and critical aspects of bifurcations

    NASA Astrophysics Data System (ADS)

    Mihara, A.

    2016-07-01

    This work presents an exploratory study of the critical aspects of some well-known bifurcations in the context of thermodynamic geometry. For each bifurcation its normal form is regarded as a geodesic equation of some model analogous to a thermodynamic system. From this hypothesis it is possible to calculate the corresponding metric and curvature and analyze the critical behavior of the bifurcation.

  19. An Experimental Determination of Thermodynamic Values

    ERIC Educational Resources Information Center

    Antony, Erling; Muccianti, Christine; Vogel, Tracy

    2012-01-01

    Measurements have been added to an old demonstration of chemical equilibria allowing the determination of thermodynamic constants. The experiment allows the students an opportunity to merge qualitative observations associated with Le Chatelier's principle and thermodynamic calculations using graphical techniques. (Contains 4 figures.)

  20. Understanding the Thermodynamics of Biological Order

    ERIC Educational Resources Information Center

    Peterson, Jacob

    2012-01-01

    By growth in size and complexity (i.e., changing from more probable to less probable states), plants and animals appear to defy the second law of thermodynamics. The usual explanation describes the input of nutrient and sunlight energy into open thermodynamic systems. However, energy input alone does not address the ability to organize and create…

  1. A Vector Representation for Thermodynamic Relationships

    ERIC Educational Resources Information Center

    Pogliani, Lionello

    2006-01-01

    The existing vector formalism method for thermodynamic relationship maintains tractability and uses accessible mathematics, which can be seen as a diverting and entertaining step into the mathematical formalism of thermodynamics and as an elementary application of matrix algebra. The method is based on ideas and operations apt to improve the…

  2. Friction Force: From Mechanics to Thermodynamics

    ERIC Educational Resources Information Center

    Ferrari, Christian; Gruber, Christian

    2010-01-01

    We study some mechanical problems in which a friction force is acting on a system. Using the fundamental concepts of state, time evolution and energy conservation, we explain how to extend Newtonian mechanics to thermodynamics. We arrive at the two laws of thermodynamics and then apply them to investigate the time evolution and heat transfer of…

  3. Thermodynamic and transport properties of fluids

    NASA Technical Reports Server (NTRS)

    Fessler, T. E.

    1980-01-01

    Computer program subroutine FLUID calculates thermodynamic and transport properties of pure fluids in liquid, gas, or two-phase (liquid/gas) conditions. Program determines thermodynamic state from assigned values for temperature and density, pressure and density, temperature and pressure, pressure and entropy, or pressure and enthalpy.

  4. Teaching Differentials in Thermodynamics Using Spatial Visualization

    ERIC Educational Resources Information Center

    Wang, Chih-Yueh; Hou, Ching-Han

    2012-01-01

    The greatest difficulty that is encountered by students in thermodynamics classes is to find relationships between variables and to solve a total differential equation that relates one thermodynamic state variable to two mutually independent state variables. Rules of differentiation, including the total differential and the cyclic rule, are…

  5. High accuracy time transfer synchronization

    NASA Technical Reports Server (NTRS)

    Wheeler, Paul J.; Koppang, Paul A.; Chalmers, David; Davis, Angela; Kubik, Anthony; Powell, William M.

    1995-01-01

    In July 1994, the U.S. Naval Observatory (USNO) Time Service System Engineering Division conducted a field test to establish a baseline accuracy for two-way satellite time transfer synchronization. Three Hewlett-Packard model 5071 high performance cesium frequency standards were transported from the USNO in Washington, DC to Los Angeles, California in the USNO's mobile earth station. Two-Way Satellite Time Transfer links between the mobile earth station and the USNO were conducted each day of the trip, using the Naval Research Laboratory(NRL) designed spread spectrum modem, built by Allen Osborne Associates(AOA). A Motorola six channel GPS receiver was used to track the location and altitude of the mobile earth station and to provide coordinates for calculating Sagnac corrections for the two-way measurements, and relativistic corrections for the cesium clocks. This paper will discuss the trip, the measurement systems used and the results from the data collected. We will show the accuracy of using two-way satellite time transfer for synchronization and the performance of the three HP 5071 cesium clocks in an operational environment.

  6. Knowledge discovery by accuracy maximization

    PubMed Central

    Cacciatore, Stefano; Luchinat, Claudio; Tenori, Leonardo

    2014-01-01

    Here we describe KODAMA (knowledge discovery by accuracy maximization), an unsupervised and semisupervised learning algorithm that performs feature extraction from noisy and high-dimensional data. Unlike other data mining methods, the peculiarity of KODAMA is that it is driven by an integrated procedure of cross-validation of the results. The discovery of a local manifold’s topology is led by a classifier through a Monte Carlo procedure of maximization of cross-validated predictive accuracy. Briefly, our approach differs from previous methods in that it has an integrated procedure of validation of the results. In this way, the method ensures the highest robustness of the obtained solution. This robustness is demonstrated on experimental datasets of gene expression and metabolomics, where KODAMA compares favorably with other existing feature extraction methods. KODAMA is then applied to an astronomical dataset, revealing unexpected features. Interesting and not easily predictable features are also found in the analysis of the State of the Union speeches by American presidents: KODAMA reveals an abrupt linguistic transition sharply separating all post-Reagan from all pre-Reagan speeches. The transition occurs during Reagan’s presidency and not from its beginning. PMID:24706821

  7. Thermodynamics of freezing and melting

    PubMed Central

    Pedersen, Ulf R.; Costigliola, Lorenzo; Bailey, Nicholas P.; Schrøder, Thomas B.; Dyre, Jeppe C.

    2016-01-01

    Although the freezing of liquids and melting of crystals are fundamental for many areas of the sciences, even simple properties like the temperature–pressure relation along the melting line cannot be predicted today. Here we present a theory in which properties of the coexisting crystal and liquid phases at a single thermodynamic state point provide the basis for calculating the pressure, density and entropy of fusion as functions of temperature along the melting line, as well as the variation along this line of the reduced crystalline vibrational mean-square displacement (the Lindemann ratio), and the liquid's diffusion constant and viscosity. The framework developed, which applies for the sizable class of systems characterized by hidden scale invariance, is validated by computer simulations of the standard 12-6 Lennard-Jones system. PMID:27530064

  8. Stochastic thermodynamics for active matter

    NASA Astrophysics Data System (ADS)

    Speck, Thomas

    2016-05-01

    The theoretical understanding of active matter, which is driven out of equilibrium by directed motion, is still fragmental and model oriented. Stochastic thermodynamics, on the other hand, is a comprehensive theoretical framework for driven systems that allows to define fluctuating work and heat. We apply these definitions to active matter, assuming that dissipation can be modelled by effective non-conservative forces. We show that, through the work, conjugate extensive and intensive observables can be defined even in non-equilibrium steady states lacking a free energy. As an illustration, we derive the expressions for the pressure and interfacial tension of active Brownian particles. The latter becomes negative despite the observed stable phase separation. We discuss this apparent contradiction, highlighting the role of fluctuations, and we offer a tentative explanation.

  9. Thermodynamics of Photons on Fractals

    SciTech Connect

    Akkermans, Eric; Dunne, Gerald V.; Teplyaev, Alexander

    2010-12-03

    A thermodynamical treatment of a massless scalar field (a photon) confined to a fractal spatial manifold leads to an equation of state relating pressure to internal energy, PV{sub s}=U/d{sub s}, where d{sub s} is the spectral dimension and V{sub s} defines the 'spectral volume'. For regular manifolds, V{sub s} coincides with the usual geometric spatial volume, but on a fractal this is not necessarily the case. This is further evidence that on a fractal, momentum space can have a different dimension than position space. Our analysis also provides a natural definition of the vacuum (Casimir) energy of a fractal. We suggest ways that these unusual properties might be probed experimentally.

  10. Thermodynamics of freezing and melting.

    PubMed

    Pedersen, Ulf R; Costigliola, Lorenzo; Bailey, Nicholas P; Schrøder, Thomas B; Dyre, Jeppe C

    2016-01-01

    Although the freezing of liquids and melting of crystals are fundamental for many areas of the sciences, even simple properties like the temperature-pressure relation along the melting line cannot be predicted today. Here we present a theory in which properties of the coexisting crystal and liquid phases at a single thermodynamic state point provide the basis for calculating the pressure, density and entropy of fusion as functions of temperature along the melting line, as well as the variation along this line of the reduced crystalline vibrational mean-square displacement (the Lindemann ratio), and the liquid's diffusion constant and viscosity. The framework developed, which applies for the sizable class of systems characterized by hidden scale invariance, is validated by computer simulations of the standard 12-6 Lennard-Jones system. PMID:27530064

  11. Thermodynamic derivatives of infrared absorptance

    NASA Technical Reports Server (NTRS)

    Broersma, S.; Walls, W. L.

    1974-01-01

    Calculation of the concentration, pressure, and temperature dependence of the spectral absorptance of a vibrational absorption band. A smooth thermodynamic dependence was found for wavelength intervals where the average absorptance is less than 0.65. Individual rotational lines, whose parameters are often well known, were used as bases in the calculation of medium resolution spectra. Two modes of calculation were combined: well-separated rotational lines plus interaction terms, or strongly overlapping lines that were represented by a compound line of similar shape plus corrections. The 1.9- and 6.3-micron bands of H2O and the 4.3-micron band of CO2 were examined in detail and compared with experiment.

  12. Thermodynamics of quantum heat engines

    NASA Astrophysics Data System (ADS)

    Goswami, Himangshu Prabal; Harbola, Upendra

    2013-07-01

    We consider a recently proposed four-level quantum heat engine (QHE) model to analyze the role of quantum coherences in determining the thermodynamic properties of the engine, such as flux, output power, and efficiency. A quantitative analysis of the relative effects of the coherences induced by the two thermal baths is brought out. By taking account of the dissipation in the cavity mode, we define useful work obtained from the QHE and present some analytical results for the optimal values of relative coherences that maximizes flux (hence output power) through the engine. We also analyze the role of quantum effects in inducing population inversion (lasing) between the states coupled to the cavity mode. The universal behavior of the efficiency at maximum power (EMP) is examined. In accordance with earlier theoretical predictions, to leading order, we find that EMP˜ηc/2, where ηc is Carnot efficiency. However, the next higher order coefficient is system dependent and hence nonuniversal.

  13. Thermodynamic Properties of Dimethyl Carbonatea)

    NASA Astrophysics Data System (ADS)

    Zhou, Yong; Wu, Jiangtao; Lemmon, Eric W.

    2011-12-01

    A thermodynamic property formulation for dimethyl carbonate has been developed with the use of available experimental thermodynamic property data. The equation of state was developed with multiproperty fitting methods involving pressure-density-temperature (pρT), heat capacity, vapor pressure, and saturated-liquid density data. The equation of state conforms to the Maxwell criterion for two-phase liquid-vapor equilibrium states, and is valid for temperatures from the triple-point temperature (277.06 ± 0.63) K to 600 K, for pressures up to 60 MPa, and for densities up to 12.12 mol dm-3. The extrapolation behavior of the equation of state at low and high temperatures and pressures is reasonable. The uncertainties (k = 2, indicating a 95% confidence level) of the equation of state in density are 0.05% for saturated-liquid states below 350 K, rising to 0.1% in the single phase between 278 K and 400 K at pressures up to 60 MPa. Due to the lack of reliable data outside this region, the estimated uncertainties increase to 0.5% to 1% in the vapor and critical regions. The uncertainties in vapor pressure are 0.6% from 310 K to 400 K, and increase to 1% at higher temperatures and to 2% at lower temperatures due to a lack of experimental data. The uncertainty in isobaric heat capacity and speed of sound in the liquid phase at saturation or atmospheric pressure is 0.5% from 280 K to 335 K. The uncertainties are higher for all properties in the critical region. Detailed comparisons between experimental and calculated data, and an analysis of the equation, have been performed.

  14. Thermodynamic scaling behavior in genechips

    PubMed Central

    Ferrantini, Alessandro; Allemeersch, Joke; Van Hummelen, Paul; Carlon, Enrico

    2009-01-01

    Background Affymetrix Genechips are characterized by probe pairs, a perfect match (PM) and a mismatch (MM) probe differing by a single nucleotide. Most of the data preprocessing algorithms neglect MM signals, as it was shown that MMs cannot be used as estimators of the non-specific hybridization as originally proposed by Affymetrix. The aim of this paper is to study in detail on a large number of experiments the behavior of the average PM/MM ratio. This is taken as an indicator of the quality of the hybridization and, when compared between different chip series, of the quality of the chip design. Results About 250 different GeneChip hybridizations performed at the VIB Microarray Facility for Homo sapiens, Drosophila melanogaster, and Arabidopsis thaliana were analyzed. The investigation of such a large set of data from the same source minimizes systematic experimental variations that may arise from differences in protocols or from different laboratories. The PM/MM ratios are derived theoretically from thermodynamic laws and a link is made with the sequence of PM and MM probe, more specifically with their central nucleotide triplets. Conclusion The PM/MM ratios subdivided according to the different central nucleotides triplets follow qualitatively those deduced from the hybridization free energies in solution. It is shown also that the PM and MM histograms are related by a simple scale transformation, in agreement with what is to be expected from hybridization thermodynamics. Different quantitative behavior is observed on the different chip organisms analyzed, suggesting that some organism chips have superior probe design compared to others. PMID:19123958

  15. Nanoparticle shape, thermodynamics and kinetics

    NASA Astrophysics Data System (ADS)

    Marks, L. D.; Peng, L.

    2016-02-01

    Nanoparticles can be beautiful, as in stained glass windows, or they can be ugly as in wear and corrosion debris from implants. We estimate that there will be about 70 000 papers in 2015 with nanoparticles as a keyword, but only one in thirteen uses the nanoparticle shape as an additional keyword and research focus, and only one in two hundred has thermodynamics. Methods for synthesizing nanoparticles have exploded over the last decade, but our understanding of how and why they take their forms has not progressed as fast. This topical review attempts to take a critical snapshot of the current understanding, focusing more on methods to predict than a purely synthetic or descriptive approach. We look at models and themes which are largely independent of the exact synthetic method whether it is deposition, gas-phase condensation, solution based or hydrothermal synthesis. Elements are old dating back to the beginning of the 20th century—some of the pioneering models developed then are still relevant today. Others are newer, a merging of older concepts such as kinetic-Wulff constructions with methods to understand minimum energy shapes for particles with twins. Overall we find that while there are still many unknowns, the broad framework of understanding and predicting the structure of nanoparticles via diverse Wulff constructions, either thermodynamic, local minima or kinetic has been exceedingly successful. However, the field is still developing and there remain many unknowns and new avenues for research, a few of these being suggested towards the end of the review.

  16. Black hole thermodynamics in MOdified Gravity (MOG)

    NASA Astrophysics Data System (ADS)

    Mureika, Jonas R.; Moffat, John W.; Faizal, Mir

    2016-06-01

    We analyze the thermodynamical properties of black holes in a modified theory of gravity, which was initially proposed to obtain correct dynamics of galaxies and galaxy clusters without dark matter. The thermodynamics of non-rotating and rotating black hole solutions resembles similar solutions in Einstein-Maxwell theory with the electric charge being replaced by a new mass dependent gravitational charge Q =√{ αGN } M. This new mass dependent charge modifies the effective Newtonian constant from GN to G =GN (1 + α), and this in turn critically affects the thermodynamics of the black holes. We also investigate the thermodynamics of regular solutions, and explore the limiting case when no horizons forms. So, it is possible that the modified gravity can lead to the absence of black hole horizons in our universe. Finally, we analyze corrections to the thermodynamics of a non-rotating black hole and obtain the usual logarithmic correction term.

  17. Application of thermodynamics to silicate crystalline solutions

    NASA Technical Reports Server (NTRS)

    Saxena, S. K.

    1972-01-01

    A review of thermodynamic relations is presented, describing Guggenheim's regular solution models, the simple mixture, the zeroth approximation, and the quasi-chemical model. The possibilities of retrieving useful thermodynamic quantities from phase equilibrium studies are discussed. Such quantities include the activity-composition relations and the free energy of mixing in crystalline solutions. Theory and results of the study of partitioning of elements in coexisting minerals are briefly reviewed. A thermodynamic study of the intercrystalline and intracrystalline ion exchange relations gives useful information on the thermodynamic behavior of the crystalline solutions involved. Such information is necessary for the solution of most petrogenic problems and for geothermometry. Thermodynamic quantities for tungstates (CaWO4-SrWO4) are calculated.

  18. Thermodynamics of an accelerated expanding universe

    SciTech Connect

    Wang Bin; Gong Yungui; Abdalla, Elcio

    2006-10-15

    We investigate the laws of thermodynamics in an accelerating universe driven by dark energy with a time-dependent equation of state. In the case we consider that the physically relevant part of the Universe is that enveloped by the dynamical apparent horizon, we have shown that both the first law and second law of thermodynamics are satisfied. On the other hand, if the boundary of the Universe is considered to be the cosmological event horizon the thermodynamical description based on the definitions of boundary entropy and temperature breaks down. No parameter redefinition can rescue the thermodynamics laws from such a fate, rendering the cosmological event horizon unphysical from the point of view of the laws of thermodynamics.

  19. Revision of the brick wall method for calculating the black hole thermodynamic quantities

    NASA Astrophysics Data System (ADS)

    Lenz, F.; Ohta, K.; Yazaki, K.

    2015-09-01

    Within the framework of the "brick wall model," a novel method is developed to compute the contributions of a scalar field to the thermodynamic quantities of black holes. The relations between (transverse) momenta and frequencies in Rindler space are determined numerically with high accuracy and analytically with an accuracy of better than 10% and are compared with the corresponding quantities in Minkowski space. In conflict with earlier results, the thermodynamic properties of black holes turn out to be those of a low-temperature system. The resulting discrepancy for partition function and entropy by 2 orders of magnitude is analyzed in detail. In the final part we carry out the analogous studies for scalar fields in de Sitter space and thereby confirm that our method applies also to the important case of spherically symmetric spaces.

  20. [Navigation in implantology: Accuracy assessment regarding the literature].

    PubMed

    Barrak, Ibrahim Ádám; Varga, Endre; Piffko, József

    2016-06-01

    Our objective was to assess the literature regarding the accuracy of the different static guided systems. After applying electronic literature search we found 661 articles. After reviewing 139 articles, the authors chose 52 articles for full-text evaluation. 24 studies involved accuracy measurements. Fourteen of our selected references were clinical and ten of them were in vitro (modell or cadaver). Variance-analysis (Tukey's post-hoc test; p < 0.05) was conducted to summarize the selected publications. Regarding 2819 results the average mean error at the entry point was 0.98 mm. At the level of the apex the average deviation was 1.29 mm while the mean of the angular deviation was 3,96 degrees. Significant difference could be observed between the two methods of implant placement (partially and fully guided sequence) in terms of deviation at the entry point, apex and angular deviation. Different levels of quality and quantity of evidence were available for assessing the accuracy of the different computer-assisted implant placement. The rapidly evolving field of digital dentistry and the new developments will further improve the accuracy of guided implant placement. In the interest of being able to draw dependable conclusions and for the further evaluation of the parameters used for accuracy measurements, randomized, controlled single or multi-centered clinical trials are necessary. PMID:27544966

  1. Thermodynamics and Kinetics of Silicate Vaporization

    NASA Technical Reports Server (NTRS)

    Jacobson, Nathan S.; Costa, Gustavo C. C.

    2015-01-01

    Silicates are a common class of materials that are often exposed to high temperatures. The behavior of these materials needs to be understood for applications as high temperature coatings in material science as well as the constituents of lava for geological considerations. The vaporization behavior of these materials is an important aspect of their high temperature behavior and it also provides fundamental thermodynamic data. The application of Knudsen effusion mass spectrometry (KEMS) to silicates is discussed. There are several special considerations for silicates. The first is selection of an appropriate cell material, which is either nearly inert or has well-understood interactions with the silicate. The second consideration is proper measurement of the low vapor pressures. This can be circumvented by using a reducing agent to boost the vapor pressure without changing the solid composition or by working at very high temperatures. The third consideration deals with kinetic barriers to vaporization. The measurement of these barriers, as encompassed in a vaporization coefficient, is discussed. Current measured data of rare earth silicates for high temperature coating applications are discussed. In addition, data on magnesium-iron-silicates (olivine) are presented and discussed.

  2. Redox thermodynamics of lactoperoxidase and eosinophil peroxidase.

    PubMed

    Battistuzzi, Gianantonio; Bellei, Marzia; Vlasits, Jutta; Banerjee, Srijib; Furtmüller, Paul G; Sola, Marco; Obinger, Christian

    2010-02-01

    Eosinophil peroxidase (EPO) and lactoperoxidase (LPO) are important constituents of the innate immune system of mammals. These heme enzymes belong to the peroxidase-cyclooxygenase superfamily and catalyze the oxidation of thiocyanate, bromide and nitrite to hypothiocyanate, hypobromous acid and nitrogen dioxide that are toxic for invading pathogens. In order to gain a better understanding of the observed differences in substrate specificity and oxidation capacity in relation to heme and protein structure, a comprehensive spectro-electrochemical investigation was performed. The reduction potential (E degrees ') of the Fe(III)/Fe(II) couple of EPO and LPO was determined to be -126mV and -176mV, respectively (25 degrees C, pH 7.0). Variable temperature experiments show that EPO and LPO feature different reduction thermodynamics. In particular, reduction of ferric EPO is enthalpically and entropically disfavored, whereas in LPO the entropic term, which selectively stabilizes the oxidized form, prevails on the enthalpic term that favors reduction of Fe(III). The data are discussed with respect to the architecture of the heme cavity and the substrate channel. Comparison with published data for myeloperoxidase demonstrates the effect of heme to protein linkages and heme distortion on the redox chemistry of mammalian peroxidases and in consequence on the enzymatic properties of these physiologically important oxidoreductases. PMID:19944669

  3. The development of flux-split algorithms for flows with non-equilibrium thermodynamics and chemical reactions

    NASA Technical Reports Server (NTRS)

    Grossman, B.; Cinella, P.

    1988-01-01

    A finite-volume method for the numerical computation of flows with nonequilibrium thermodynamics and chemistry is presented. A thermodynamic model is described which simplifies the coupling between the chemistry and thermodynamics and also results in the retention of the homogeneity property of the Euler equations (including all the species continuity and vibrational energy conservation equations). Flux-splitting procedures are developed for the fully coupled equations involving fluid dynamics, chemical production and thermodynamic relaxation processes. New forms of flux-vector split and flux-difference split algorithms are embodied in a fully coupled, implicit, large-block structure, including all the species conservation and energy production equations. Several numerical examples are presented, including high-temperature shock tube and nozzle flows. The methodology is compared to other existing techniques, including spectral and central-differenced procedures, and favorable comparisons are shown regarding accuracy, shock-capturing and convergence rates.

  4. Increasing Accuracy in Environmental Measurements

    NASA Astrophysics Data System (ADS)

    Jacksier, Tracey; Fernandes, Adelino; Matthew, Matt; Lehmann, Horst

    2016-04-01

    Human activity is increasing the concentrations of green house gases (GHG) in the atmosphere which results in temperature increases. High precision is a key requirement of atmospheric measurements to study the global carbon cycle and its effect on climate change. Natural air containing stable isotopes are used in GHG monitoring to calibrate analytical equipment. This presentation will examine the natural air and isotopic mixture preparation process, for both molecular and isotopic concentrations, for a range of components and delta values. The role of precisely characterized source material will be presented. Analysis of individual cylinders within multiple batches will be presented to demonstrate the ability to dynamically fill multiple cylinders containing identical compositions without isotopic fractionation. Additional emphasis will focus on the ability to adjust isotope ratios to more closely bracket sample types without the reliance on combusting naturally occurring materials, thereby improving analytical accuracy.

  5. Accuracy of Pressure Sensitive Paint

    NASA Technical Reports Server (NTRS)

    Liu, Tianshu; Guille, M.; Sullivan, J. P.

    2001-01-01

    Uncertainty in pressure sensitive paint (PSP) measurement is investigated from a standpoint of system modeling. A functional relation between the imaging system output and luminescent emission from PSP is obtained based on studies of radiative energy transports in PSP and photodetector response to luminescence. This relation provides insights into physical origins of various elemental error sources and allows estimate of the total PSP measurement uncertainty contributed by the elemental errors. The elemental errors and their sensitivity coefficients in the error propagation equation are evaluated. Useful formulas are given for the minimum pressure uncertainty that PSP can possibly achieve and the upper bounds of the elemental errors to meet required pressure accuracy. An instructive example of a Joukowsky airfoil in subsonic flows is given to illustrate uncertainty estimates in PSP measurements.

  6. Thermodynamics of imidacloprid sorption in Croatian soils

    NASA Astrophysics Data System (ADS)

    Milin, Čedomila; Broznic, Dalibor

    2015-04-01

    Neonicotinoids are increasingly replacing the organophosphate and methylcarbamate acetylcholinesterase inhibitors which are losing their effectiveness because of selection for resistant pest populations. Imidacloprid is the most important neonicotinoid with low soil persistence, high insecticidal potency and relatively low mammalian toxicity. In Croatia, imidacloprid is most commonly used in olive growing areas, including Istria and Kvarner islands, as an effective means of olive fruit fly infestation control. Sorption-desorption behavior of imidacloprid in six soils collected from five coastal regions in Croatia at 20, 30 and 40°C was investigated using batch equilibrium technique. Isothermal data were applied to Freundlich, Langmuir and Temkin equation, and the thermodynamic parameters ΔH°, ΔG°, ΔS° were calculated. The sorption isotherm curves were of non-linear and may be classified as L-type suggesting a relatively high sorption capacity for imidacloprid. Our results showed that the KFsor values decreased for all the tested soils as the temperature increases, indicating that the temperature strongly influence the sorption. Values of ΔG° were negative (-4.65 to -2.00 kJ/mol) indicating that at all experimental temperatures the interactions of imidacloprid with soils were spontaneous process. The negative and small ΔH° values (-19.79 to -8.89 kJ/mol) were in the range of weak forces, such as H-bonds, consistent with interactions and par¬titioning of the imidacloprid molecules into soil organic matter. The ΔS° values followed the range of -57.12 to -14.51 J/molK, suggesting that imidacloprid molecules lose entropy during transition from the solution phase to soil surface. It was found that imidacloprid desorption from soil was concentration and temperature dependent, i.e. at lower imidacloprid concentrations and temperature, lower desorption percentage occurred. Desorption studies revealed that hysteretic behavior under different temperature

  7. Accuracy of numerically produced compensators.

    PubMed

    Thompson, H; Evans, M D; Fallone, B G

    1999-01-01

    A feasibility study is performed to assess the utility of a computer numerically controlled (CNC) mill to produce compensating filters for conventional clinical use and for the delivery of intensity-modulated beams. A computer aided machining (CAM) software is used to assist in the design and construction of such filters. Geometric measurements of stepped and wedged surfaces are made to examine the accuracy of surface milling. Molds are milled and filled with molten alloy to produce filters, and both the molds and filters are examined for consistency and accuracy. Results show that the deviation of the filter surfaces from design does not exceed 1.5%. The effective attenuation coefficient is measured for CadFree, a cadmium-free alloy, in a 6 MV photon beam. The effective attenuation coefficients at the depth of maximum dose (1.5 cm) and at 10 cm in solid water phantom are found to be 0.546 cm-1 and 0.522 cm-1, respectively. Further attenuation measurements are made with Cerrobend to assess the variations of the effective attenuation coefficient with field size and source-surface distance. The ability of the CNC mill to accurately produce surfaces is verified with dose profile measurements in a 6 MV photon beam. The test phantom is composed of a 10 degrees polystyrene wedge and a 30 degrees polystyrene wedge, presenting both a sharp discontinuity and sloped surfaces. Dose profiles, measured at the depth of compensation (10 cm) beneath the test phantom and beneath a flat phantom, are compared to those produced by a commercial treatment planning system. Agreement between measured and predicted profiles is within 2%, indicating the viability of the system for filter production. PMID:10100166

  8. A thermodynamic signature for drug-DNA binding mode.

    PubMed

    Chaires, Jonathan B

    2006-09-01

    A number of small molecules bind directly and selectively to DNA, acting as chemotherapeutic agents by inhibiting replication, transcription or topoisomerase activity. Two common binding modes for these small molecules are intercalation or groove-binding. Intercalation results from insertion of a planar aromatic substituent between DNA base pairs, with concomitant unwinding and lengthening of the DNA helix. Groove binding, in contrast, does not perturb the duplex structure to any great extent. Groove-binders are typically crescent-shaped, and fit snugly into the minor groove with little distortion of the DNA structure. Recent calorimetric studies have determined the enthalpic and entropic contributions to the DNA binding of representative DNA binding compounds. Analysis of such thermodynamic data culled from the literature reveals distinctive thermodynamic signatures for groove-binding and intercalating compounds. Plots of the binding enthalpy (DeltaH) against binding entropy (-TDeltaS) for 26 drug-DNA interactions reveal that groove-binding interactions are clustered in a region of the graph with favorable entropy contributions to the free energy, while intercalators are clustered in a region with unfavorable entropy but favorable enthalpy contributions. Groove-binding is predominantly entropically driven, while intercalation in enthalpically driven. The molecular basis of the contrasting thermodynamic signatures for the two binding modes is by no means clear, but the pattern should be of use in categorizing new DNA binding agents. PMID:16730635

  9. The role of thermodynamics in biochemical engineering

    NASA Astrophysics Data System (ADS)

    von Stockar, Urs

    2013-09-01

    This article is an adapted version of the introductory chapter of a book whose publication is imminent. It bears the title "Biothermodynamics - The role of thermodynamics in biochemical engineering." The aim of the paper is to give a very short overview of the state of biothermodynamics in an engineering context as reflected in this book. Seen from this perspective, biothermodynamics may be subdivided according to the scale used to formalize the description of the biological system into three large areas: (i) biomolecular thermodynamics (most fundamental scale), (ii) thermodynamics of metabolism (intermediary scale), and (iii) whole-cell thermodynamics ("black-box" description of living entities). In each of these subareas, the main available theoretical approaches and the current and the potential applications are discussed. Biomolecular thermodynamics (i) is especially well developed and is obviously highly pertinent for the development of downstream processing. Its use ought to be encouraged as much as possible. The subarea of thermodynamics of live cells (iii), although scarcely applied in practice, is also expected to enhance bioprocess research and development, particularly in predicting culture performances, for understanding the driving forces for cellular growth, and in developing, monitoring, and controlling cellular cultures. Finally, there is no question that thermodynamic analysis of cellular metabolism (ii) is a promising tool for systems biology and for many other applications, but quite a large research effort is still needed before it may be put to practical use.

  10. Food Label Accuracy of Common Snack Foods

    PubMed Central

    Jumpertz, Reiner; Venti, Colleen A; Le, Duc Son; Michaels, Jennifer; Parrington, Shannon; Krakoff, Jonathan; Votruba, Susanne

    2012-01-01

    Nutrition labels have raised awareness of the energetic value of foods, and represent for many a pivotal guideline to regulate food intake. However, recent data have created doubts on label accuracy. Therefore we tested label accuracy for energy and macronutrient content of prepackaged energy-dense snack food products. We measured “true” caloric content of 24 popular snack food products in the U.S. and determined macronutrient content in 10 selected items. Bomb calorimetry and food factors were used to estimate energy content. Macronutrient content was determined according to Official Methods of Analysis. Calorimetric measurements were performed in our metabolic laboratory between April 20th and May 18th and macronutrient content was measured between September 28th and October 7th of 2010. Serving size, by weight, exceeded label statements by 1.2% [median] (25th percentile −1.4, 75th percentile 4.3, p=0.10). When differences in serving size were accounted for, metabolizable calories were 6.8 kcal (0.5, 23.5, p=0.0003) or 4.3% (0.2, 13.7, p=0.001) higher than the label statement. In a small convenience sample of the tested snack foods, carbohydrate content exceeded label statements by 7.7% (0.8, 16.7, p=0.01); however fat and protein content were not significantly different from label statements (−12.8% [−38.6, 9.6], p=0.23; 6.1% [−6.1, 17.5], p=0.32). Carbohydrate content explained 40% and serving size an additional 55% of the excess calories. Among a convenience sample of energy-dense snack foods, caloric content is higher than stated on the nutrition labels, but overall well within FDA limits. This discrepancy may be explained by inaccurate carbohydrate content and serving size. PMID:23505182

  11. THERMODYNAMIC TABLES FOR NUCLEAR WASTE ISOLATION, V.1: AQUEOUSSOLUTIONS DATABASE

    SciTech Connect

    Phillips, S.L.; Hale, F.V.; Silvester, L.F.

    1988-05-01

    Tables of consistent thermodynamic property values for nuclear waste isolation are given. The tables include critically assessed values for Gibbs energy of formation. enthalpy of formation, entropy and heat capacity for minerals; solids; aqueous ions; ion pairs and complex ions of selected actinide and fission decay products at 25{sup o}C and zero ionic strength. These intrinsic data are used to calculate equilibrium constants and standard potentials which are compared with typical experimental measurements and other work. Recommendations for additional research are given.

  12. Mixed 2D molecular systems: Mechanic, thermodynamic and dielectric properties

    NASA Astrophysics Data System (ADS)

    Beňo, Juraj; Weis, Martin; Dobročka, Edmund; Haško, Daniel

    2008-08-01

    Study of Langmuir monolayers consisting of stearic acid (SA) and dipalmitoylphosphatidylcholine (DPPC) molecules was done by surface pressure-area isotherms ( π- A), the Maxwell displacement current (MDC) measurement, X-ray reflectivity (XRR) and atomic force microscopy (AFM) to investigate the selected mechanic, thermodynamic and dielectric properties based on orientational structure of monolayers. On the base of π- A isotherms analysis we explain the creation of stable structures and found optimal monolayer composition. The dielectric properties represented by MDC generated monolayers were analyzed in terms of excess dipole moment, proposing the effect of dipole-dipole interaction. XRR and AFM results illustrate deposited film structure and molecular ordering.

  13. Data accuracy assessment using enterprise architecture

    NASA Astrophysics Data System (ADS)

    Närman, Per; Holm, Hannes; Johnson, Pontus; König, Johan; Chenine, Moustafa; Ekstedt, Mathias

    2011-02-01

    Errors in business processes result in poor data accuracy. This article proposes an architecture analysis method which utilises ArchiMate and the Probabilistic Relational Model formalism to model and analyse data accuracy. Since the resources available for architecture analysis are usually quite scarce, the method advocates interviews as the primary data collection technique. A case study demonstrates that the method yields correct data accuracy estimates and is more resource-efficient than a competing sampling-based data accuracy estimation method.

  14. Soft core thermodynamics from self-consistent hard core fluids.

    PubMed

    Schöll-Paschinger, Elisabeth; Reiner, Albert

    2006-10-28

    In an effort to generalize the self-consistent Ornstein-Zernike approximation (SCOZA)-an accurate liquid state theory that has been restricted so far to hard core systems-to arbitrary soft core systems we study a combination of SCOZA with a recently developed perturbation theory. The latter was constructed by Ben-Amotz and Stell [J. Phys. Chem. B 108, 6877 (2004)] as a reformulation of the Weeks-Chandler-Andersen [J. Chem. Phys. 54, 5237 (1971)] perturbation theory directly in terms of an arbitrary hard sphere reference system. We investigate the accuracy of the combined approach for the Lennard-Jones fluid in comparison with simulation data and pure perturbation theory predictions and determine the dependence of the thermodynamic properties and the phase behavior on the choice of the effective hard core diameter of the reference system. PMID:17092101

  15. Thermodynamics of cosmological matter creation.

    PubMed

    Prigogine, I; Geheniau, J; Gunzig, E; Nardone, P

    1988-10-01

    A type of cosmological history that includes large-scale entropy production is proposed. These cosmologies are based on reinterpretation of the matter-energy stress tensor in Einstein's equations. This modifies the usual adiabatic energy conservation laws, thereby including irreversible matter creation. This creation corresponds to an irreversible energy flow from the gravitational field to the created matter constituents. This point of view results from consideration of the thermodynamics of open systems in the framework of cosmology. It is shown that the second law of thermodynamics requires that space-time transforms into matter, while the inverse transformation is forbidden. It appears that the usual initial singularity associated with the big bang is structurally unstable with respect to irreversible matter creation. The corresponding cosmological history therefore starts from an instability of the vacuum rather than from a singularity. This is exemplified in the framework of a simple phenomenological model that leads to a three-stage cosmology: the first drives the cosmological system from the initial instability to a de Sitter regime, and the last connects with the usual matter-radiation Robertson-Walker universe. Matter as well as entropy creation occurs during the first two stages, while the third involves the traditional cosmological evolution. A remarkable fact is that the de Sitter stage appears to be an attractor independent of the initial fluctuation. This is also the case for all the physical predictions involving the present Robertson-Walker universe. Most results obtained previously, in the framework of quantum field theory, can now be obtained on a macroscopic basis. It is shown that this description leads quite naturally to the introduction of primeval black holes as the intermediate stage between the Minkowski vacuum and the present matter-radiation universe. The instability at the origin of the universe is the result of fluctuations of the

  16. Thermodynamics of cosmological matter creation

    PubMed Central

    Prigogine, I.; Geheniau, J.; Gunzig, E.; Nardone, P.

    1988-01-01

    A type of cosmological history that includes large-scale entropy production is proposed. These cosmologies are based on reinterpretation of the matter-energy stress tensor in Einstein's equations. This modifies the usual adiabatic energy conservation laws, thereby including irreversible matter creation. This creation corresponds to an irreversible energy flow from the gravitational field to the created matter constituents. This point of view results from consideration of the thermodynamics of open systems in the framework of cosmology. It is shown that the second law of thermodynamics requires that space-time transforms into matter, while the inverse transformation is forbidden. It appears that the usual initial singularity associated with the big bang is structurally unstable with respect to irreversible matter creation. The corresponding cosmological history therefore starts from an instability of the vacuum rather than from a singularity. This is exemplified in the framework of a simple phenomenological model that leads to a three-stage cosmology: the first drives the cosmological system from the initial instability to a de Sitter regime, and the last connects with the usual matter-radiation Robertson-Walker universe. Matter as well as entropy creation occurs during the first two stages, while the third involves the traditional cosmological evolution. A remarkable fact is that the de Sitter stage appears to be an attractor independent of the initial fluctuation. This is also the case for all the physical predictions involving the present Robertson-Walker universe. Most results obtained previously, in the framework of quantum field theory, can now be obtained on a macroscopic basis. It is shown that this description leads quite naturally to the introduction of primeval black holes as the intermediate stage between the Minkowski vacuum and the present matter-radiation universe. The instability at the origin of the universe is the result of fluctuations of the

  17. Simplified curve fits for the thermodynamic properties of equilibrium air

    NASA Technical Reports Server (NTRS)

    Srinivasan, S.; Tannehill, J. C.; Weilmuenster, K. J.

    1986-01-01

    New improved curve fits for the thermodynamic properties of equilibrium air were developed. The curve fits are for p = p(e,rho), a = a(e,rho), T = T(e,rho), s = s(e,rho), T = T(p,rho), h = h(p,rho), rho = rho(p,s), e = e(p,s) and a = a(p,s). These curve fits can be readily incorporated into new or existing Computational Fluid Dynamics (CFD) codes if real-gas effects are desired. The curve fits were constructed using Grabau-type transition functions to model the thermodynamic surfaces in a piecewise manner. The accuracies and continuity of these curve fits are substantially improved over those of previous curve fits appearing in NASA CR-2470. These improvements were due to the incorporation of a small number of additional terms in the approximating polynomials and careful choices of the transition functions. The ranges of validity of the new curve fits are temperatures up to 25,000 K and densities from 10 to the minus 7th to 100 amagats (rho/rho sub 0).

  18. Preschoolers Monitor the Relative Accuracy of Informants

    ERIC Educational Resources Information Center

    Pasquini, Elisabeth S.; Corriveau, Kathleen H.; Koenig, Melissa; Harris, Paul L.

    2007-01-01

    In 2 studies, the sensitivity of 3- and 4-year-olds to the previous accuracy of informants was assessed. Children viewed films in which 2 informants labeled familiar objects with differential accuracy (across the 2 experiments, children were exposed to the following rates of accuracy by the more and less accurate informants, respectively: 100% vs.…

  19. Considerations on non equilibrium thermodynamics of interactions

    NASA Astrophysics Data System (ADS)

    Lucia, Umberto

    2016-04-01

    Nature can be considered the "first" engineer! For scientists and engineers, dynamics and evolution of complex systems are not easy to predict. A fundamental approach to study complex system is thermodynamics. But, the result is the origin of too many schools of thermodynamics with a consequent difficulty in communication between thermodynamicists and other scientists and, also, among themselves. The solution is to obtain a unified approach based on the fundamentals of physics. Here we suggest a possible unification of the schools of thermodynamics starting from two fundamental concepts of physics, interaction and flows.

  20. Thermodynamical stability of the Bardeen black hole

    SciTech Connect

    Bretón, Nora; Perez Bergliaffa, Santiago E.

    2014-01-14

    We analyze the stability of the regular magnetic Bardeen black hole both thermodynamically and dynamically. For the thermodynamical analysis we consider a microcanonical ensemble and apply the turning point method. This method allows to decide a change in stability (or instability) of a system, requiring only the assumption of smoothness of the area functional. The dynamical stability is asserted using criteria based on the signs of the Lagrangian and its derivatives. It turns out from our analysis that the Bardeen black hole is both thermodynamically and dynamically stable.

  1. Thermodynamic basis of site-specific cooperativity.

    PubMed

    Di Cera, E

    1994-08-01

    Cooperative phenomena in biological macromolecules arise from the interaction of many distinct subsystems, such as structural domains or binding sites. Cooperative properties of the system as a whole, like protein folding or allosteric transitions, are subject to the restrictions imposed by thermodynamic stability. These restrictions, however, do not apply in the case of individual subsystems open to interactions with the rest of the macromolecule. The site-specific properties of such subsystems can be understood in general thermodynamic terms from those of a multicomponent system under particular conditions. The analogy provides a thermodynamic basis for site-specific cooperativity. PMID:8075382

  2. Thermodynamic universality of quantum Carnot engines

    SciTech Connect

    Gardas, Bartłomiej; Deffner, Sebastian

    2015-10-12

    The Carnot statement of the second law of thermodynamics poses an upper limit on the efficiency of all heat engines. Recently, it has been studied whether generic quantum features such as coherence and quantum entanglement could allow for quantum devices with efficiencies larger than the Carnot efficiency. The present study shows that this is not permitted by the laws of thermodynamic —independent of the model. We will show that rather the definition of heat has to be modified to account for the thermodynamic cost of maintaining non-Gibbsian equilibrium states. As a result, our theoretical findings are illustrated for two experimentally relevant examples.

  3. Thermodynamic universality of quantum Carnot engines

    DOE PAGESBeta

    Gardas, Bartłomiej; Deffner, Sebastian

    2015-10-12

    The Carnot statement of the second law of thermodynamics poses an upper limit on the efficiency of all heat engines. Recently, it has been studied whether generic quantum features such as coherence and quantum entanglement could allow for quantum devices with efficiencies larger than the Carnot efficiency. The present study shows that this is not permitted by the laws of thermodynamic —independent of the model. We will show that rather the definition of heat has to be modified to account for the thermodynamic cost of maintaining non-Gibbsian equilibrium states. As a result, our theoretical findings are illustrated for two experimentallymore » relevant examples.« less

  4. Thermodynamics of Metal Composites Based on Polyvinylchloride

    NASA Astrophysics Data System (ADS)

    Kolupaev, B. B.; Lyashuk, T. G.; Kolupaev, B. S.

    2014-03-01

    We present the results of experimental investigations of the thermodynamic properties of composites based on polyvinylchloride and copper nanoparticles obtained by electrical explosion of the conductor. It has been established that the thermodynamic potentials H and G in determining the system parameters (s, T, p, V) depend nonlinearly on the temperature and content of the filler. β- and α-relaxation transitions as a general phenomenon characteristic of the fluctuation structure of polyvinylchloride are observed thereby. The introduction of a nanodispersed metal filler into polyvinylchloride increases the amount of activation energy and the time of "settled" life of the structural elements, changing the thermodynamic stability of the composite.

  5. Thermodynamic universality of quantum Carnot engines.

    PubMed

    Gardas, Bartłomiej; Deffner, Sebastian

    2015-10-01

    The Carnot statement of the second law of thermodynamics poses an upper limit on the efficiency of all heat engines. Recently, it has been studied whether generic quantum features such as coherence and quantum entanglement could allow for quantum devices with efficiencies larger than the Carnot efficiency. The present study shows that this is not permitted by the laws of thermodynamics-independent of the model. We will show that rather the definition of heat has to be modified to account for the thermodynamic cost of maintaining non-Gibbsian equilibrium states. Our theoretical findings are illustrated for two experimentally relevant examples. PMID:26565187

  6. A generalized model for the thermodynamic properties of mixtures

    SciTech Connect

    Lemmon, E.W.; Jacobsen, R.T.

    1999-05-01

    A mixture model explicit in Helmholtz energy has been developed which is capable of predicting thermodynamic properties of mixtures containing nitrogen, argon, oxygen, carbon dioxide, methane, ethane, propane, n-butane, i-butane, R-32, R-125, R-134a, and R-152a within the estimated accuracy of available experimental data. The Helmholtz energy of the mixture is the sum of the ideal gas contribution, the compressibility for real gas contribution, and the contribution from mixing. The contribution from mixing is given by a single generalized equation which is applied to all mixtures studied in this work. The independent variables are the density, temperature, and composition. The model may be used to calculate the thermodynamic properties of mixtures at various compositions including dew and bubble point properties and critical points. It incorporates accurate published equations of state for each pure fluid. The estimated accuracy of calculated properties is {+-}0.2% in density, {+-}0.1% in the speed of sound at pressures below 10 MPa, {+-}0.5% in the speed of sound for pressures above 10 MPa, and {+-}1% in heat capacities. In the region from 250 to 350 K at pressures up to 30 MPa, calculated densities are within {+-}0.1% for most gaseous phase mixtures. For binary mixtures where the critical point temperatures of the pure fluid constituents are within 100 K of each other, calculated bubble point pressures are generally accurate to within {+-}1 to 2%. For mixtures with critical points further apart, calculated bubble point pressures are generally accurate to within {+-}5 to 10%.

  7. Accuracy considerations in the computational analysis of jet noise

    NASA Technical Reports Server (NTRS)

    Scott, James N.

    1993-01-01

    The application of computational fluid dynamics methods to the analysis of problems in aerodynamic noise has resulted in the extension and adaptation of conventional CFD to the discipline now referred to as computational aeroacoustics (CAA). In the analysis of jet noise accurate resolution of a wide range of spatial and temporal scales in the flow field is essential if the acoustic far field is to be predicted. The numerical simulation of unsteady jet flow has been successfully demonstrated and many flow features have been computed with reasonable accuracy. Grid refinement and increased solution time are discussed as means of improving accuracy of Navier-Stokes solutions of unsteady jet flow. In addition various properties of different numerical procedures which influence accuracy are examined with particular emphasis on dispersion and dissipation characteristics. These properties are investigated by using selected schemes to solve model problems for the propagation of a shock wave and a sinusoidal disturbance. The results are compared for the different schemes.

  8. Total Variation Diminishing (TVD) schemes of uniform accuracy

    NASA Technical Reports Server (NTRS)

    Hartwich, PETER-M.; Hsu, Chung-Hao; Liu, C. H.

    1988-01-01

    Explicit second-order accurate finite-difference schemes for the approximation of hyperbolic conservation laws are presented. These schemes are nonlinear even for the constant coefficient case. They are based on first-order upwind schemes. Their accuracy is enhanced by locally replacing the first-order one-sided differences with either second-order one-sided differences or central differences or a blend thereof. The appropriate local difference stencils are selected such that they give TVD schemes of uniform second-order accuracy in the scalar, or linear systems, case. Like conventional TVD schemes, the new schemes avoid a Gibbs phenomenon at discontinuities of the solution, but they do not switch back to first-order accuracy, in the sense of truncation error, at extrema of the solution. The performance of the new schemes is demonstrated in several numerical tests.

  9. Thermodynamic and Properties of Nanophases

    SciTech Connect

    Wunderlich, Bernhard {nmn}

    2009-01-01

    A large volume of today s research deals with nanophases of various types. The materials engineer, chemist, or physicist, however, when dealing with applications of nanophases is often unaware of the effect of the small size on structure and properties. The smallest nanophases reach the limit of phase definitions by approaching atomic dimensions. There, the required homogeneity of a phase is lost and undue property fluctuations destroy the usefulness of thermodynamic functions. In fact, itwas not expected that a definite nanophasewould exist belowthe size of a microphase.Aneffort ismadein this reviewto identify macrophases, microphases, and nanophases. It is shown that nanophases should contain no bulk matter as defined by macrophases and also found in microphases. The structure and properties of nanophases, thus, must be different from macrophases and microphases. These changes may include different crystal and amorphous structures, and phase transitions of higher or of lower temperature. The phase properties are changing continuously when going from one surface to the opposite one. The discussion makes use of results from structure determination, calorimetry, molecular motion evaluations, and molecular dynamics simulations.

  10. Thermodynamics of catalytic nanoparticle morphology

    NASA Astrophysics Data System (ADS)

    Zwolak, Michael; Sharma, Renu; Lin, Pin Ann

    Metallic nanoparticles are an important class of industrial catalysts. The variability of their properties and the environment in which they act, from their chemical nature & surface modification to their dispersion and support, allows their performance to be optimized for many chemical processes useful in, e.g., energy applications and other areas. Their large surface area to volume ratio, as well as varying sizes and faceting, in particular, makes them an efficient source for catalytically active sites. These characteristics of nanoparticles - i.e., their morphology - can often display intriguing behavior as a catalytic process progresses. We develop a thermodynamic model of nanoparticle morphology, one that captures the competition of surface energy with other interactions, to predict structural changes during catalytic processes. Comparing the model to environmental transmission electron microscope images of nickel nanoparticles during carbon nanotube (and other product) growth demonstrates that nickel deformation in response to the nanotube growth is due to a favorable interaction with carbon. Moreover, this deformation is halted due to insufficient volume of the particles. We will discuss the factors that influence morphology and also how the model can be used to extract interaction strengths from experimental observations.

  11. Bayesian second law of thermodynamics.

    PubMed

    Bartolotta, Anthony; Carroll, Sean M; Leichenauer, Stefan; Pollack, Jason

    2016-08-01

    We derive a generalization of the second law of thermodynamics that uses Bayesian updates to explicitly incorporate the effects of a measurement of a system at some point in its evolution. By allowing an experimenter's knowledge to be updated by the measurement process, this formulation resolves a tension between the fact that the entropy of a statistical system can sometimes fluctuate downward and the information-theoretic idea that knowledge of a stochastically evolving system degrades over time. The Bayesian second law can be written as ΔH(ρ_{m},ρ)+〈Q〉_{F|m}≥0, where ΔH(ρ_{m},ρ) is the change in the cross entropy between the original phase-space probability distribution ρ and the measurement-updated distribution ρ_{m} and 〈Q〉_{F|m} is the expectation value of a generalized heat flow out of the system. We also derive refined versions of the second law that bound the entropy increase from below by a non-negative number, as well as Bayesian versions of integral fluctuation theorems. We demonstrate the formalism using simple analytical and numerical examples. PMID:27627241

  12. Bayesian second law of thermodynamics

    NASA Astrophysics Data System (ADS)

    Bartolotta, Anthony; Carroll, Sean M.; Leichenauer, Stefan; Pollack, Jason

    2016-08-01

    We derive a generalization of the second law of thermodynamics that uses Bayesian updates to explicitly incorporate the effects of a measurement of a system at some point in its evolution. By allowing an experimenter's knowledge to be updated by the measurement process, this formulation resolves a tension between the fact that the entropy of a statistical system can sometimes fluctuate downward and the information-theoretic idea that knowledge of a stochastically evolving system degrades over time. The Bayesian second law can be written as Δ H (ρm,ρ ) + F |m≥0 , where Δ H (ρm,ρ ) is the change in the cross entropy between the original phase-space probability distribution ρ and the measurement-updated distribution ρm and F |m is the expectation value of a generalized heat flow out of the system. We also derive refined versions of the second law that bound the entropy increase from below by a non-negative number, as well as Bayesian versions of integral fluctuation theorems. We demonstrate the formalism using simple analytical and numerical examples.

  13. Thermodynamic stability of hydrogen clathrates.

    PubMed

    Patchkovskii, Serguei; Tse, John S

    2003-12-01

    The stability of the recently characterized type II hydrogen clathrate [Mao, W. L., Mao, H.-K., Goncharov, A. F., Struzhkin, V. V., Guo, Q., et al. (2002) Science 297, 2247-2249] with respect to hydrogen occupancy is examined with a statistical mechanical model in conjunction with first-principles quantum chemistry calculations. It is found that the stability of the clathrate is mainly caused by dispersive interactions between H2 molecules and the water forming the cage walls. Theoretical analysis shows that both individual hydrogen molecules and nH2 guest clusters undergo essentially free rotations inside the clathrate cages. Calculations at the experimental conditions--2,000 bar (1 bar = 100 kPa) and 250 K confirm multiple occupancy of the clathrate cages with average occupations of 2.00 and 3.96 H2 molecules per D-5(12) (small) and H-5(12)6(4) (large) cage, respectively. The H2-H2O interactions also are responsible for the experimentally observed softening of the H[bond]H stretching modes. The clathrate is found to be thermodynamically stable at 25 bar and 150 K. PMID:14657391

  14. ACCURACY OF CO2 SENSORS

    SciTech Connect

    Fisk, William J.; Faulkner, David; Sullivan, Douglas P.

    2008-10-01

    Are the carbon dioxide (CO2) sensors in your demand controlled ventilation systems sufficiently accurate? The data from these sensors are used to automatically modulate minimum rates of outdoor air ventilation. The goal is to keep ventilation rates at or above design requirements while adjusting the ventilation rate with changes in occupancy in order to save energy. Studies of energy savings from demand controlled ventilation and of the relationship of indoor CO2 concentrations with health and work performance provide a strong rationale for use of indoor CO2 data to control minimum ventilation rates1-7. However, this strategy will only be effective if, in practice, the CO2 sensors have a reasonable accuracy. The objective of this study was; therefore, to determine if CO2 sensor performance, in practice, is generally acceptable or problematic. This article provides a summary of study methods and findings ? additional details are available in a paper in the proceedings of the ASHRAE IAQ?2007 Conference8.

  15. Astrophysics with Microarcsecond Accuracy Astrometry

    NASA Technical Reports Server (NTRS)

    Unwin, Stephen C.

    2008-01-01

    Space-based astrometry promises to provide a powerful new tool for astrophysics. At a precision level of a few microarcsonds, a wide range of phenomena are opened up for study. In this paper we discuss the capabilities of the SIM Lite mission, the first space-based long-baseline optical interferometer, which will deliver parallaxes to 4 microarcsec. A companion paper in this volume will cover the development and operation of this instrument. At the level that SIM Lite will reach, better than 1 microarcsec in a single measurement, planets as small as one Earth can be detected around many dozen of the nearest stars. Not only can planet masses be definitely measured, but also the full orbital parameters determined, allowing study of system stability in multiple planet systems. This capability to survey our nearby stellar neighbors for terrestrial planets will be a unique contribution to our understanding of the local universe. SIM Lite will be able to tackle a wide range of interesting problems in stellar and Galactic astrophysics. By tracing the motions of stars in dwarf spheroidal galaxies orbiting our Milky Way, SIM Lite will probe the shape of the galactic potential history of the formation of the galaxy, and the nature of dark matter. Because it is flexibly scheduled, the instrument can dwell on faint targets, maintaining its full accuracy on objects as faint as V=19. This paper is a brief survey of the diverse problems in modern astrophysics that SIM Lite will be able to address.

  16. High accuracy broadband infrared spectropolarimetry

    NASA Astrophysics Data System (ADS)

    Krishnaswamy, Venkataramanan

    Mueller matrix spectroscopy or Spectropolarimetry combines conventional spectroscopy with polarimetry, providing more information than can be gleaned from spectroscopy alone. Experimental studies on infrared polarization properties of materials covering a broad spectral range have been scarce due to the lack of available instrumentation. This dissertation aims to fill the gap by the design, development, calibration and testing of a broadband Fourier Transform Infra-Red (FT-IR) spectropolarimeter. The instrument operates over the 3-12 mum waveband and offers better overall accuracy compared to the previous generation instruments. Accurate calibration of a broadband spectropolarimeter is a non-trivial task due to the inherent complexity of the measurement process. An improved calibration technique is proposed for the spectropolarimeter and numerical simulations are conducted to study the effectiveness of the proposed technique. Insights into the geometrical structure of the polarimetric measurement matrix is provided to aid further research towards global optimization of Mueller matrix polarimeters. A high performance infrared wire-grid polarizer is characterized using the spectropolarimeter. Mueller matrix spectrum measurements on Penicillin and pine pollen are also presented.

  17. The adaptive accuracy of flowers: measurement and microevolutionary patterns

    PubMed Central

    Armbruster, W. Scott; Hansen, Thomas F.; Pélabon, Christophe; Pérez-Barrales, Rocío; Maad, Johanne

    2009-01-01

    for higher precision and accuracy in flowers with higher levels of integration and dichogamy (temporal separation of sexual functions), and in those that have pollinators that are immobile (or immobilized) during pollen transfer. Large deviations from putative adaptive optima were observed, and these may be related to the effects of conflicting selective pressures on flowers, such as selection against self-pollination promoting herkogamy (spatial separation of pollen and stigmas). Conclusions Adaptive accuracy is a useful concept for understanding the adaptive significance of phenotypic means and variances of floral morphology within and among populations and species. Estimating and comparing the various components of adaptive accuracy can be particularly helpful for identifying the causes of inaccuracy, such as conflicting selective pressures, low environmental canalization and developmental instability. PMID:19429671

  18. Accuracy of commercial geocoding: assessment and implications

    PubMed Central

    Whitsel, Eric A; Quibrera, P Miguel; Smith, Richard L; Catellier, Diane J; Liao, Duanping; Henley, Amanda C; Heiss, Gerardo

    2006-01-01

    Background Published studies of geocoding accuracy often focus on a single geographic area, address source or vendor, do not adjust accuracy measures for address characteristics, and do not examine effects of inaccuracy on exposure measures. We addressed these issues in a Women's Health Initiative ancillary study, the Environmental Epidemiology of Arrhythmogenesis in WHI. Results Addresses in 49 U.S. states (n = 3,615) with established coordinates were geocoded by four vendors (A-D). There were important differences among vendors in address match rate (98%; 82%; 81%; 30%), concordance between established and vendor-assigned census tracts (85%; 88%; 87%; 98%) and distance between established and vendor-assigned coordinates (mean ρ [meters]: 1809; 748; 704; 228). Mean ρ was lowest among street-matched, complete, zip-coded, unedited and urban addresses, and addresses with North American Datum of 1983 or World Geodetic System of 1984 coordinates. In mixed models restricted to vendors with minimally acceptable match rates (A-C) and adjusted for address characteristics, within-address correlation, and among-vendor heteroscedasticity of ρ, differences in mean ρ were small for street-type matches (280; 268; 275), i.e. likely to bias results relying on them about equally for most applications. In contrast, differences between centroid-type matches were substantial in some vendor contrasts, but not others (5497; 4303; 4210) pinteraction < 10-4, i.e. more likely to bias results differently in many applications. The adjusted odds of an address match was higher for vendor A versus C (odds ratio = 66, 95% confidence interval: 47, 93), but not B versus C (OR = 1.1, 95% CI: 0.9, 1.3). That of census tract concordance was no higher for vendor A versus C (OR = 1.0, 95% CI: 0.9, 1.2) or B versus C (OR = 1.1, 95% CI: 0.9, 1.3). Misclassification of a related exposure measure – distance to the nearest highway – increased with mean ρ and in the absence of confounding, non

  19. Ground Truth Sampling and LANDSAT Accuracy Assessment

    NASA Technical Reports Server (NTRS)

    Robinson, J. W.; Gunther, F. J.; Campbell, W. J.

    1982-01-01

    It is noted that the key factor in any accuracy assessment of remote sensing data is the method used for determining the ground truth, independent of the remote sensing data itself. The sampling and accuracy procedures developed for nuclear power plant siting study are described. The purpose of the sampling procedure was to provide data for developing supervised classifications for two study sites and for assessing the accuracy of that and the other procedures used. The purpose of the accuracy assessment was to allow the comparison of the cost and accuracy of various classification procedures as applied to various data types.

  20. Thermodynamic Modeling and Experimental Study of the Fe-Cr-Zr System

    SciTech Connect

    Yang, Ying; Tan, Lizhen; Bei, Hongbin; Busby, Jeremy T

    2013-01-01

    Wide applications of zircaloys, stainless steels and their interactions in nuclear reactors require the knowledge on phase stability and thermodynamic property of the Fe-Cr-Zr system. This knowledge is also important to develop new Zr-contained Fe-Cr ferritic steels. This work aims at developing thermodynamic models for describing phase stability and thermodynamic property of the Fe-Cr-Zr system using the Calphad approach coupled with experimental study. Thermodynamic descriptions of the Fe-Cr and Cr-Zr systems were either directly adopted or slightly modified from literature. The Fe-Zr system has been remodeled to accommodate recent ab-initio calculation of formation enthalpies of various Fe-Zr compounds. Reliable ternary experimental data and thermodynamic models were mainly available in the Zr-rich region. Therefore, selected ternary alloys located in the vicinity of the eutectic valley of (Fe,Cr,Zr) and (Fe,Cr)2Zr laves phase in the Fe-rich region have been experimentally investigated in this study. Microstructure has been examined by using scanning electron microscope, energy-dispersive Xray spectroscopy and X-ray diffraction. These experimental results, along with the literature data were then used to develop thermodynamic models for phases in the Fe-Cr-Zr system. Calculated phase equilibria and thermodynamic properties of the ternary system yield satisfactory agreements with available experimental data, which gives the confidence to use these models as building blocks for developing a Zr, Fe and Cr contained multicomponent thermodynamic database for broader applications in nuclear reactors.

  1. Thermodynamic Cycles--One More Time.

    ERIC Educational Resources Information Center

    Nolan, Michael J.

    1995-01-01

    Discusses interesting aspects of the Carnot cycle and other thermodynamic cycles that are generally not dealt with in elementary physics texts. Presents examples that challenge the student to think about the extraction of net work from a cycle. (JRH)

  2. Relativistic like structure of classical thermodynamics

    NASA Astrophysics Data System (ADS)

    Quevedo, Hernando; Sánchez, Alberto; Vázquez, Alejandro

    2015-04-01

    We analyze in the context of geometrothermodynamics a Legendre invariant metric structure in the equilibrium space of an ideal gas. We introduce the concept of thermodynamic geodesic as a succession of points, each corresponding to a state of equilibrium, so that the resulting curve represents a quasi-static process. A rigorous geometric structure is derived in which the thermodynamic geodesics at a given point split the equilibrium space into two disconnected regions separated by adiabatic geodesics. This resembles the causal structure of special relativity, which we use to introduce the concept of adiabatic cone for thermodynamic systems. This result might be interpreted as an alternative indication of the inter-relationship between relativistic physics and classical thermodynamics.

  3. Stochastic approach to equilibrium and nonequilibrium thermodynamics

    NASA Astrophysics Data System (ADS)

    Tomé, Tânia; de Oliveira, Mário J.

    2015-04-01

    We develop the stochastic approach to thermodynamics based on stochastic dynamics, which can be discrete (master equation) and continuous (Fokker-Planck equation), and on two assumptions concerning entropy. The first is the definition of entropy itself and the second the definition of entropy production rate, which is non-negative and vanishes in thermodynamic equilibrium. Based on these assumptions, we study interacting systems with many degrees of freedom in equilibrium or out of thermodynamic equilibrium and how the macroscopic laws are derived from the stochastic dynamics. These studies include the quasiequilibrium processes; the convexity of the equilibrium surface; the monotonic time behavior of thermodynamic potentials, including entropy; the bilinear form of the entropy production rate; the Onsager coefficients and reciprocal relations; and the nonequilibrium steady states of chemical reactions.

  4. Information thermodynamics of near-equilibrium computation.

    PubMed

    Prokopenko, Mikhail; Einav, Itai

    2015-06-01

    In studying fundamental physical limits and properties of computational processes, one is faced with the challenges of interpreting primitive information-processing functions through well-defined information-theoretic as well as thermodynamic quantities. In particular, transfer entropy, characterizing the function of computational transmission and its predictability, is known to peak near critical regimes. We focus on a thermodynamic interpretation of transfer entropy aiming to explain the underlying critical behavior by associating information flows intrinsic to computational transmission with particular physical fluxes. Specifically, in isothermal systems near thermodynamic equilibrium, the gradient of the average transfer entropy is shown to be dynamically related to Fisher information and the curvature of system's entropy. This relationship explicitly connects the predictability, sensitivity, and uncertainty of computational processes intrinsic to complex systems and allows us to consider thermodynamic interpretations of several important extreme cases and trade-offs. PMID:26172697

  5. THERMODYNAMIC FUNDAMENTALS USED IN HAZARDOUS WASTE INCINERATION

    EPA Science Inventory

    Thermodynamics is the basic foundation of many engineeringpractices. nvironmental engineering is no exception, it is usingthermodynamic principles in many applications. n particular,those who are involved in the incineration of various wastes suchas hazardous and municipal wastes...

  6. Quantum thermodynamics of general quantum processes

    NASA Astrophysics Data System (ADS)

    Binder, Felix; Vinjanampathy, Sai; Modi, Kavan; Goold, John

    2015-03-01

    Accurately describing work extraction from a quantum system is a central objective for the extension of thermodynamics to individual quantum systems. The concepts of work and heat are surprisingly subtle when generalizations are made to arbitrary quantum states. We formulate an operational thermodynamics suitable for application to an open quantum system undergoing quantum evolution under a general quantum process by which we mean a completely positive and trace-preserving map. We derive an operational first law of thermodynamics for such processes and show consistency with the second law. We show that heat, from the first law, is positive when the input state of the map majorizes the output state. Moreover, the change in entropy is also positive for the same majorization condition. This makes a strong connection between the two operational laws of thermodynamics.

  7. Extrinsic and intrinsic curvatures in thermodynamic geometry

    NASA Astrophysics Data System (ADS)

    Hosseini Mansoori, Seyed Ali; Mirza, Behrouz; Sharifian, Elham

    2016-08-01

    We investigate the intrinsic and extrinsic curvatures of a certain hypersurface in thermodynamic geometry of a physical system and show that they contain useful thermodynamic information. For an anti-Reissner-Nordström-(A)de Sitter black hole (Phantom), the extrinsic curvature of a constant Q hypersurface has the same sign as the heat capacity around the phase transition points. The intrinsic curvature of the hypersurface can also be divergent at the critical points but has no information about the sign of the heat capacity. Our study explains the consistent relationship holding between the thermodynamic geometry of the KN-AdS black holes and those of the RN (J-zero hypersurface) and Kerr black holes (Q-zero hypersurface) ones [1]. This approach can easily be generalized to an arbitrary thermodynamic system.

  8. Thermodynamics of Nonequilibrium Systems with Feedback Control

    NASA Astrophysics Data System (ADS)

    Sagawa, Takahiro

    2015-03-01

    In modern nonequilibrium physics, ``Maxwell's demon'' has attracted renewed attentions in both terms of theory and experiment. The demon plays a key role to unify thermodynamics and information theory, which can extract the useful work from a heat bath by using the obtained information via feedback control. In this talk, I will talk about the recent development of thermodynamics of information. In particular, I will focus on the generalizations of the second law of thermodynamics and the Jarzynski equality in the presence of feedback control, where information contents and thermodynamic quantities are treated on an equal footing. I will also discuss recent experimental results that realized Maxwell's demon by colloidal particles and single electrons.

  9. Stochastic approach to equilibrium and nonequilibrium thermodynamics.

    PubMed

    Tomé, Tânia; de Oliveira, Mário J

    2015-04-01

    We develop the stochastic approach to thermodynamics based on stochastic dynamics, which can be discrete (master equation) and continuous (Fokker-Planck equation), and on two assumptions concerning entropy. The first is the definition of entropy itself and the second the definition of entropy production rate, which is non-negative and vanishes in thermodynamic equilibrium. Based on these assumptions, we study interacting systems with many degrees of freedom in equilibrium or out of thermodynamic equilibrium and how the macroscopic laws are derived from the stochastic dynamics. These studies include the quasiequilibrium processes; the convexity of the equilibrium surface; the monotonic time behavior of thermodynamic potentials, including entropy; the bilinear form of the entropy production rate; the Onsager coefficients and reciprocal relations; and the nonequilibrium steady states of chemical reactions. PMID:25974471

  10. Quantum thermodynamics of general quantum processes.

    PubMed

    Binder, Felix; Vinjanampathy, Sai; Modi, Kavan; Goold, John

    2015-03-01

    Accurately describing work extraction from a quantum system is a central objective for the extension of thermodynamics to individual quantum systems. The concepts of work and heat are surprisingly subtle when generalizations are made to arbitrary quantum states. We formulate an operational thermodynamics suitable for application to an open quantum system undergoing quantum evolution under a general quantum process by which we mean a completely positive and trace-preserving map. We derive an operational first law of thermodynamics for such processes and show consistency with the second law. We show that heat, from the first law, is positive when the input state of the map majorizes the output state. Moreover, the change in entropy is also positive for the same majorization condition. This makes a strong connection between the two operational laws of thermodynamics. PMID:25871066

  11. Evolution of the Second Law of Thermodynamics

    ERIC Educational Resources Information Center

    Raman, V. V.

    1970-01-01

    Presents the history surrounding the evolution of the second law of thermodynamics. Discusses Sadi Carnot's contributions, but also refers to those by Clapeyron, Thomson, Joule, Clausius, and Boltzman among others. (RR)

  12. CAI in Thermodynamics at the USAF Academy.

    ERIC Educational Resources Information Center

    Byerley, Aaron R.; Winn, Robert C.

    1986-01-01

    Illustrates computer assisted instruction (CAI) at the United States Air Force (USAF) academy by presenting a sample CAI session involving thermodynamics. Comments on evaluation of the program. Future plans are included. (JN)

  13. Thermodynamical interpretation of gravity in braneworld scenarios

    SciTech Connect

    Sheykhi, Ahmad

    2009-05-15

    We study the thermodynamical properties of the apparent horizon in the various braneworld scenarios. First, we show that the Friedmann equations can be written directly in the form of the first law of thermodynamics, dE = T{sub h}dS{sub h}+WdV, at apparent horizon on the brane, regardless of whether there is the intrinsic curvature term on the brane or a Gauss-Bonnet term in the bulk. This procedure leads to extract an entropy expression in terms of horizon geometry associated with the apparent horizon. Then, we examine the time evolution of the total entropy, including the derived entropy of the apparent horizon and the entropy of the matter fields inside the apparent horizon. We find that the derived entropy of the apparent horizon on the brane satisfies the generalized second law of thermodynamics in braneworld scenarios. These results further support the idea that gravitation on a macroscopic scale is a manifestation of thermodynamics.

  14. Molecular Thermodynamics for Chemical Process Design

    ERIC Educational Resources Information Center

    Prausnitz, J. M.

    1976-01-01

    Discusses that aspect of thermodynamics which is particularly important in chemical process design: the calculation of the equilibrium properties of fluid mixtures, especially as required in phase-separation operations. (MLH)

  15. Machine tool accuracy characterization workshops. Final report, May 5, 1992--November 5 1993

    SciTech Connect

    1995-01-06

    The ability to assess the accuracy of machine tools is required by both tool builders and users. Builders must have this ability in order to predict the accuracy capability of a machine tool for different part geometry`s, to provide verifiable accuracy information for sales purposes, and to locate error sources for maintenance, troubleshooting, and design enhancement. Users require the same ability in order to make intelligent choices in selecting or procuring machine tools, to predict component manufacturing accuracy, and to perform maintenance and troubleshooting. In both instances, the ability to fully evaluate the accuracy capabilities of a machine tool and the source of its limitations is essential for using the tool to its maximum accuracy and productivity potential. This project was designed to transfer expertise in modern machine tool accuracy testing methods from LLNL to US industry, and to educate users on the use and application of emerging standards for machine tool performance testing.

  16. Lunar Reconnaissance Orbiter Orbit Determination Accuracy Analysis

    NASA Technical Reports Server (NTRS)

    Slojkowski, Steven E.

    2014-01-01

    LRO definitive and predictive accuracy requirements were easily met in the nominal mission orbit, using the LP150Q lunar gravity model. center dot Accuracy of the LP150Q model is poorer in the extended mission elliptical orbit. center dot Later lunar gravity models, in particular GSFC-GRAIL-270, improve OD accuracy in the extended mission. center dot Implementation of a constrained plane when the orbit is within 45 degrees of the Earth-Moon line improves cross-track accuracy. center dot Prediction accuracy is still challenged during full-Sun periods due to coarse spacecraft area modeling - Implementation of a multi-plate area model with definitive attitude input can eliminate prediction violations. - The FDF is evaluating using analytic and predicted attitude modeling to improve full-Sun prediction accuracy. center dot Comparison of FDF ephemeris file to high-precision ephemeris files provides gross confirmation that overlap compares properly assess orbit accuracy.

  17. Thermodynamic Calculations for Complex Chemical Mixtures

    NASA Technical Reports Server (NTRS)

    Mcbride, B. J.

    1986-01-01

    General computer program, CECTRP, developed for calculation of thermodynamic properties of complex mixtures with option to calculate transport properties of these mixtures. Free-energy minimization technique used in equilibrium calculation. Rigorous equations used in transport calculations. Program calculates equilibrium compositions and corresponding thermodynamic and transport properties of mixtures. CECTRP accommodates up to 24 reactants, 20 elements, and 600 products, 400 of which are condensed. Written in FORTRAN IV for any large computer system.

  18. Tables of thermodynamic properties of sodium

    SciTech Connect

    Fink, J.K.

    1982-06-01

    The thermodynamic properties of saturated sodium, superheated sodium, and subcooled sodium are tabulated as a function of temperature. The temperature ranges are 380 to 2508 K for saturated sodium, 500 to 2500 K for subcooled sodium, and 400 to 1600 K for superheated sodium. Tabulated thermodynamic properties are enthalpy, heat capacity, pressure, entropy, density, instantaneous thermal expansion coefficient, compressibility, and thermal pressure coefficient. Tables are given in SI units and cgs units.

  19. Thermodynamic power of non-Markovianity.

    PubMed

    Bylicka, Bogna; Tukiainen, Mikko; Chruściński, Dariusz; Piilo, Jyrki; Maniscalco, Sabrina

    2016-01-01

    The natural framework to discuss thermodynamics at the quantum level is the theory of open quantum systems. Memory effects arising from strong system-environment correlations may lead to information back-flow, that is non-Markovian behaviour. The relation between non-Markovianity and quantum thermodynamics has been until now largely unexplored. Here we show by means of Landauer's principle that memory effects control the amount of work extraction by erasure in presence of realistic environments. PMID:27323947

  20. Thermodynamic power of non-Markovianity

    PubMed Central

    Bylicka, Bogna; Tukiainen, Mikko; Chruściński, Dariusz; Piilo, Jyrki; Maniscalco, Sabrina

    2016-01-01

    The natural framework to discuss thermodynamics at the quantum level is the theory of open quantum systems. Memory effects arising from strong system-environment correlations may lead to information back-flow, that is non-Markovian behaviour. The relation between non-Markovianity and quantum thermodynamics has been until now largely unexplored. Here we show by means of Landauer’s principle that memory effects control the amount of work extraction by erasure in presence of realistic environments. PMID:27323947

  1. Thermodynamic restrictions on mechanosynthesis of strontium titanate

    SciTech Connect

    Monteiro, J.F.; Ferreira, A.A.L.; Antunes, I.; Fagg, D.P.; Frade, J.R.

    2012-01-15

    Chemical potential phase stability diagrams were calculated from relevant thermodynamic properties and used to predict the thermodynamic driving force under prospective conditions of room temperature mechanosynthesis. One analysed the dependence of chemical potential diagrams on temperature and partial pressure of evolving gases such as oxygen or carbon dioxide, as expected on using strontium peroxide or strontium carbonate as precursor reactants for the alkali earth component. Thermodynamic calculations were also obtained for changes in titania precursor reactants, including thermodynamic predictions for reactivity of strontium carbonate with amorphous titania. Experimental evidence showed that strontium titanate can be obtained by mechanosynthesis of strontium carbonate+anatase mixtures, due to previous amorphization under high energy milling. Ability to perform mechanosynthesis with less energetic milling depends on the suitable choice of alternative precursor reactants, which meet the thermodynamic requirements without previous amorphization; this was demonstrated by mechanosynthesis from anatase+strontium peroxide mixtures. - Graphical abstract: X-Ray diffractograms of the starting TiO{sub 2} (anatase)+SrCO{sub 3} mixture and after mechanical activation at 650 rpm, for 1, 2, and 7 h. Different symbols are used to identify reflections ascribed to anatase (diamonds), SrCO{sub 3} (squares) and SrTiO{sub 3} (triangles). Highlights: Black-Right-Pointing-Pointer Prediction of thermodynamic driving force for room temperature mechanosynthesis. Black-Right-Pointing-Pointer Dependence of chemical potential diagrams on temperature and partial pressure. Black-Right-Pointing-Pointer Thermodynamic calculations for changes in titania precursor. Black-Right-Pointing-Pointer Experimental support for thermodynamic predictions.

  2. Simple, chemoselective hydrogenation with thermodynamic stereocontrol.

    PubMed

    Iwasaki, Kotaro; Wan, Kanny K; Oppedisano, Alberto; Crossley, Steven W M; Shenvi, Ryan A

    2014-01-29

    Few methods permit the hydrogenation of alkenes to a thermodynamically favored configuration when steric effects dictate the alternative trajectory of hydrogen delivery. Dissolving metal reduction achieves this control, but with extremely low functional group tolerance. Here we demonstrate a catalytic hydrogenation of alkenes that affords the thermodynamic alkane products with remarkably broad functional group compatibility and rapid reaction rates at standard temperature and pressure. PMID:24428640

  3. Hadron thermodynamics in relativistic nuclear collisions

    NASA Technical Reports Server (NTRS)

    Ammiraju, P.

    1985-01-01

    Various phenomenological models based on statistical thermodynamical considerations were used to fit the experimental data at high P sub T to a two temperature distribution. Whether this implies that the two temperatures belong to two different reaction mechanisms, or consequences of Lorentz-contraction factor, or related in a fundamental way to the intrinsic thermodynamics of Space-Time can only be revealed by further theoretical and experimental investigations of high P sub T phenomena in extremely energetic hadron-hadron collisions.

  4. Thermodynamics of rock forming crystalline solutions

    NASA Technical Reports Server (NTRS)

    Saxena, S. K.

    1971-01-01

    Analysis of phase diagrams and cation distributions within crystalline solutions as means of obtaining thermodynamic data on rock forming crystalline solutions is discussed along with some aspects of partitioning of elements in coexisting phases. Crystalline solutions, components in a silicate mineral, and chemical potentials of these components were defined. Examples were given for calculating thermodynamic mixing functions in the CaW04-SrW04, olivine-chloride solution, and orthopyroxene systems.

  5. Thermodynamics of interacting holographic dark energy

    NASA Astrophysics Data System (ADS)

    Arevalo, Fabiola; Cifuentes, Paulo; Peña, Francisco

    2016-01-01

    The thermodynamics of a scheme of dark matter-dark energy interaction is studied considering a holographic model for the dark energy in a flat Friedmann-Lemaitre-Robertson-Walker background. We obtain a total entropy rate for a general horizon and we study the Generalized Second Law of Thermodynamics for a cosmological interaction as a free function. Additionally, we discuss two horizons related to the Ricci and Ricci-like model and its effect on an interacting system.

  6. Thermodynamic power stations at low temperatures

    NASA Astrophysics Data System (ADS)

    Malherbe, J.; Ployart, R.; Alleau, T.; Bandelier, P.; Lauro, F.

    The development of low-temperature thermodynamic power stations using solar energy is considered, with special attention given to the choice of the thermodynamic cycle (Rankine), working fluids (frigorific halogen compounds), and heat exchangers. Thermomechanical conversion machines, such as ac motors and rotating volumetric motors are discussed. A system is recommended for the use of solar energy for irrigation and pumping in remote areas. Other applications include the production of cold of fresh water from brackish waters, and energy recovery from hot springs.

  7. Research into the origins of engineering thermodynamics

    SciTech Connect

    Bejan, A.

    1988-09-01

    This paper draws attention to a series of misconceptions and misstatements regarding the origin and meaning of some of the most basic concepts of engineering thermodynamics. The six examples exhibited in the paper relate to the concepts of reversibility, entropy, mechanical equivalent of the calorie, the first law of thermodynamics for open systems, enthalpy and the Diesel cycle. A complete list of the pioneering references concludes the paper.

  8. Cloud thermodynamic phase detection with polarimetrically sensitive passive sky radiometers

    NASA Astrophysics Data System (ADS)

    Knobelspiesse, K.; van Diedenhoven, B.; Marshak, A.; Dunagan, S.; Holben, B.; Slutsker, I.

    2014-12-01

    The primary goal of this project has been to investigate if ground-based visible and near-infrared passive radiometers that have polarization sensitivity can determine the thermodynamic phase of overlying clouds, i.e. if they are comprised of liquid droplets or ice particles. While this knowledge is important by itself for our understanding of the global climate, it can also help improve cloud property retrieval algorithms that use total (unpolarized) radiance to determine Cloud Optical Depth (COD). This is a potentially unexploited capability of some instruments in the NASA Aerosol Robotic Network (AERONET), which, if practical, could expand the products of that global instrument network at minimal additional cost. We performed simulations that found, for zenith observations, cloud thermodynamic phase is often expressed in the sign of the Q component of the Stokes polarization vector. We chose our reference frame as the plane containing solar and observation vectors, so the sign of Q indicates the polarization direction, parallel (positive) or perpendicular (negative) to that plane. Since the quantity of polarization is inversely proportional to COD, optically thin clouds are most likely to create a signal greater than instrument noise. Besides COD and instrument accuracy, other important factors for the determination of cloud thermodynamic phase are the solar and observation geometry (scattering angles between 40 and 60° are best), and the properties of ice particles (pristine particles may have halos or other features that make them difficult to distinguish from water droplets at specific scattering angles, while extreme ice crystal aspect ratios polarize more than compact particles). We tested the conclusions of our simulations using data from polarimetrically sensitive versions of the Cimel 318 sun photometer/radiometer that comprise AERONET. Most algorithms that exploit Cimel polarized observations use the Degree of Linear Polarization (DoLP), not the

  9. Thermodynamic characterization of networks using graph polynomials

    NASA Astrophysics Data System (ADS)

    Ye, Cheng; Comin, César H.; Peron, Thomas K. DM.; Silva, Filipi N.; Rodrigues, Francisco A.; Costa, Luciano da F.; Torsello, Andrea; Hancock, Edwin R.

    2015-09-01

    In this paper, we present a method for characterizing the evolution of time-varying complex networks by adopting a thermodynamic representation of network structure computed from a polynomial (or algebraic) characterization of graph structure. Commencing from a representation of graph structure based on a characteristic polynomial computed from the normalized Laplacian matrix, we show how the polynomial is linked to the Boltzmann partition function of a network. This allows us to compute a number of thermodynamic quantities for the network, including the average energy and entropy. Assuming that the system does not change volume, we can also compute the temperature, defined as the rate of change of entropy with energy. All three thermodynamic variables can be approximated using low-order Taylor series that can be computed using the traces of powers of the Laplacian matrix, avoiding explicit computation of the normalized Laplacian spectrum. These polynomial approximations allow a smoothed representation of the evolution of networks to be constructed in the thermodynamic space spanned by entropy, energy, and temperature. We show how these thermodynamic variables can be computed in terms of simple network characteristics, e.g., the total number of nodes and node degree statistics for nodes connected by edges. We apply the resulting thermodynamic characterization to real-world time-varying networks representing complex systems in the financial and biological domains. The study demonstrates that the method provides an efficient tool for detecting abrupt changes and characterizing different stages in network evolution.

  10. Thermodynamic properties of water solvating biomolecular surfaces

    NASA Astrophysics Data System (ADS)

    Heyden, Matthias

    Changes in the potential energy and entropy of water molecules hydrating biomolecular interfaces play a significant role for biomolecular solubility and association. Free energy perturbation and thermodynamic integration methods allow calculations of free energy differences between two states from simulations. However, these methods are computationally demanding and do not provide insights into individual thermodynamic contributions, i.e. changes in the solvent energy or entropy. Here, we employ methods to spatially resolve distributions of hydration water thermodynamic properties in the vicinity of biomolecular surfaces. This allows direct insights into thermodynamic signatures of the hydration of hydrophobic and hydrophilic solvent accessible sites of proteins and small molecules and comparisons to ideal model surfaces. We correlate dynamic properties of hydration water molecules, i.e. translational and rotational mobility, to their thermodynamics. The latter can be used as a guide to extract thermodynamic information from experimental measurements of site-resolved water dynamics. Further, we study energy-entropy compensations of water at different hydration sites of biomolecular surfaces. This work is supported by the Cluster of Excellence RESOLV (EXC 1069) funded by the Deutsche Forschungsgemeinschaft.

  11. Thermodynamics for separation-process technology

    SciTech Connect

    Prausnitz, J.M.

    1995-10-01

    When contemplating or designing a separation process, every chemical engineer at once recognizes the thermodynamic boundary conditions that must be satisfied: when a mixture is continuously processed to yield at least partially purified products, energy and mass must be conserved and work must be done. In his daily tasks, a chemical engineer uses thermodynamic concepts as tacit, almost subconscious, knowledge. Thus, qualitative thermodynamics significantly informs process conception at its most fundamental level. However, quantitative design requires detailed knowledge of thermodynamic relations and physical chemistry. Most process engineers, concerned with flow sheets and economics, cannot easily command that detailed knowledge and therefore it is advantageous for them to maintain close contact with those specialists who do. Quantitative chemical thermodynamics provides an opportunity to evaluate possible separation processes not only because it may give support to the process engineer`s bold imagination but also because, when coupled with molecular models, it can significantly reduce the experimental effort required to determine an optimum choice of process alternatives. Six examples are presented to indicate the application of thermodynamics for conventional and possible future separation processes.

  12. Accuracy of GIPSY PPP from a denser network

    NASA Astrophysics Data System (ADS)

    Gokhan Hayal, Adem; Ugur Sanli, Dogan

    2015-04-01

    Researchers need to know about the accuracy of GPS for the planning of their field survey and hence to obtain reliable positions as well as deformation rates. Geophysical applications such as monitoring of development of a fault creep or of crustal motion for global sea level rise studies necessitate the use of continuous GPS whereas applications such as determining co-seismic displacements where permanent GPS sites are sparsely scattered require the employment of episodic campaigns. Recently, real time applications of GPS in relation to the early prediction of earthquakes and tsunamis are in concern. Studying the static positioning accuracy of GPS has been of interest to researchers for more than a decade now. Various software packages and modeling strategies have been tested so far. Relative positioning accuracy was compared with PPP accuracy. For relative positioning, observing session duration and network geometry of reference stations appear to be the dominant factors on GPS accuracy whereas observing session duration seems to be the only factor influencing the PPP accuracy. We believe that latest developments concerning the accuracy of static GPS from well-established software will form a basis for the quality of GPS field works mentioned above especially for real time applications which are referred to more frequently nowadays. To assess the GPS accuracy, conventionally some 10 to 30 regionally or globally scattered networks of GPS stations are used. In this study, we enlarge the size of GPS network up to 70 globally scattered IGS stations to observe the changes on our previous accuracy modeling which employed only 13 stations. We use the latest version 6.3 of GIPSY/OASIS II software and download the data from SOPAC archives. Noting the effect of the ionosphere on our previous accuracy modeling, here we selected the GPS days through which the k-index values are lower than 4. This enabled us to extend the interval of observing session duration used for the

  13. Assessing the accuracy of Landsat Thematic Mapper classification using double sampling

    USGS Publications Warehouse

    Kalkhan, M.A.; Reich, R.M.; Stohlgren, T.J.

    1998-01-01

    Double sampling was used to provide a cost efficient estimate of the accuracy of a Landsat Thematic Mapper (TM) classification map of a scene located in the Rocky Moutnain National Park, Colorado. In the first phase, 200 sample points were randomly selected to assess the accuracy between Landsat TM data and aerial photography. The overall accuracy and Kappa statistic were 49.5% and 32.5%, respectively. In the second phase, 25 sample points identified in the first phase were selected using stratified random sampling and located in the field. This information was used to correct for misclassification errors associated with the first phase samples. The overall accuracy and Kappa statistic increased to 59.6% and 45.6%, respectively.Double sampling was used to provide a cost efficient estimate of the accuracy of a Landsat Thematic Mapper (TM) classification map of a scene located in the Rocky Mountain National Park, Colorado. In the first phase, 200 sample points were randomly selected to assess the accuracy between Landsat TM data and aerial photography. The overall accuracy and Kappa statistic were 49.5 per cent and 32.5 per cent, respectively. In the second phase, 25 sample points identified in the first phase were selected using stratified random sampling and located in the field. This information was used to correct for misclassification errors associated with the first phase samples. The overall accuracy and Kappa statistic increased to 59.6 per cent and 45.6 per cent, respectively.

  14. Thermodynamic and transport properties of gaseous tetrafluoromethane in chemical equilibrium

    NASA Technical Reports Server (NTRS)

    Hunt, J. L.; Boney, L. R.

    1973-01-01

    Equations and in computer code are presented for the thermodynamic and transport properties of gaseous, undissociated tetrafluoromethane (CF4) in chemical equilibrium. The computer code calculates the thermodynamic and transport properties of CF4 when given any two of five thermodynamic variables (entropy, temperature, volume, pressure, and enthalpy). Equilibrium thermodynamic and transport property data are tabulated and pressure-enthalpy diagrams are presented.

  15. STATTHERM: a statistical thermodynamics program for calculating thermochemical information

    SciTech Connect

    Marinov, N.M.

    1997-03-01

    A statistical thermodynamics program is presented which computes the thermochemical properties of a polyatomic molecule using statistical thermodynamic formulas. Thermodynamic data for substances involving C, H,O,N, and Cl elements are fitted into NASA polynomial form for use in combustion research or research where thermodynamical information is important.

  16. Thermodynamically consistent continuum dislocation dynamics

    NASA Astrophysics Data System (ADS)

    Hochrainer, Thomas

    2016-03-01

    Dislocation based modeling of plasticity is one of the central challenges at the crossover of materials science and continuum mechanics. Developing a continuum theory of dislocations requires the solution of two long standing problems: (i) to represent dislocation kinematics in terms of a reasonable number of variables and (ii) to derive averaged descriptions of the dislocation dynamics (i.e. material laws) in terms of these variables. The kinematic problem (i) was recently solved through the introduction of continuum dislocation dynamics (CDD), which provides kinematically consistent evolution equations of dislocation alignment tensors, presuming a given average dislocation velocity (Hochrainer, T., 2015, Multipole expansion of continuum dislocations dynamics in terms of alignment tensors. Philos. Mag. 95 (12), 1321-1367). In the current paper we demonstrate how a free energy formulation may be used to solve the dynamic closure problem (ii) in CDD. We do so exemplarily for the lowest order CDD variant for curved dislocations in a single slip situation. In this case, a thermodynamically consistent average dislocation velocity is found to comprise five mesoscopic shear stress contributions. For a postulated free energy expression we identify among these stress contributions a back-stress term and a line-tension term, both of which have already been postulated for CDD. A new stress contribution occurs which is missing in earlier CDD models including the statistical continuum theory of straight parallel edge dislocations (Groma, I., Csikor, F.F., Zaiser, M., 2003. Spatial correlations and higher-order gradient terms in a continuum description of dislocation dynamics. Acta Mater. 51, 1271-1281). Furthermore, two entirely new stress contributions arise from the curvature of dislocations.

  17. Nuclear chiral dynamics and thermodynamics

    NASA Astrophysics Data System (ADS)

    Holt, Jeremy W.; Kaiser, Norbert; Weise, Wolfram

    2013-11-01

    This presentation reviews an approach to nuclear many-body systems based on the spontaneously broken chiral symmetry of low-energy QCD. In the low-energy limit, for energies and momenta small compared to a characteristic symmetry breaking scale of order 1 GeV, QCD is realized as an effective field theory of Goldstone bosons (pions) coupled to heavy fermionic sources (nucleons). Nuclear forces at long and intermediate distance scales result from a systematic hierarchy of one- and two-pion exchange processes in combination with Pauli blocking effects in the nuclear medium. Short distance dynamics, not resolved at the wavelengths corresponding to typical nuclear Fermi momenta, are introduced as contact interactions between nucleons. Apart from a set of low-energy constants associated with these contact terms, the parameters of this theory are entirely determined by pion properties and low-energy pion-nucleon scattering observables. This framework (in-medium chiral perturbation theory) can provide a realistic description of both isospin-symmetric nuclear matter and neutron matter, with emphasis on the isospin-dependence determined by the underlying chiral NN interaction. The importance of three-body forces is emphasized, and the role of explicit Δ(1232)-isobar degrees of freedom is investigated in detail. Nuclear chiral thermodynamics is developed and a calculation of the nuclear phase diagram is performed. This includes a successful description of the first-order phase transition from a nuclear Fermi liquid to an interacting Fermi gas and the coexistence of these phases below a critical temperature Tc. Density functional methods for finite nuclei based on this approach are also discussed. Effective interactions, their density dependence and connections to Landau Fermi liquid theory are outlined. Finally, the density and temperature dependences of the chiral (quark) condensate are investigated.

  18. Accuracy of the vivofit activity tracker.

    PubMed

    Alsubheen, Sana'a A; George, Amanda M; Baker, Alicia; Rohr, Linda E; Basset, Fabien A

    2016-08-01

    The purpose of this study was to examine the accuracy of the vivofit activity tracker in assessing energy expenditure and step count. Thirteen participants wore the vivofit activity tracker for five days. Participants were required to independently perform 1 h of self-selected activity each day of the study. On day four, participants came to the lab to undergo BMR and a treadmill-walking task (TWT). On day five, participants completed 1 h of office-type activities. BMR values estimated by the vivofit were not significantly different from the values measured through indirect calorimetry (IC). The vivofit significantly underestimated EE for treadmill walking, but responded to the differences in the inclination. Vivofit underestimated step count for level walking but provided an accurate estimate for incline walking. There was a strong correlation between EE and the exercise intensity. The vivofit activity tracker is on par with similar devices and can be used to track physical activity. PMID:27266422

  19. 40 CFR 92.127 - Emission measurement accuracy.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... procedure: (i) Span the full analyzer range using a top range calibration gas meeting the calibration gas... applicable requirements of §§ 92.118 through 92.122. (iii) Select a calibration gas (a span gas may be used... increments. This gas must be “named” to an accuracy of ±1.0 percent (±2.0 percent for CO2 span gas) of...

  20. 40 CFR 92.127 - Emission measurement accuracy.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... procedure: (i) Span the full analyzer range using a top range calibration gas meeting the calibration gas... applicable requirements of §§ 92.118 through 92.122. (iii) Select a calibration gas (a span gas may be used... increments. This gas must be “named” to an accuracy of ±1.0 percent (±2.0 percent for CO2 span gas) of...