Theoretical bases analysis of scientific prediction on marketing principles

OpenAIRE

A.S. Rosohata

2012-01-01

The article presents an overview categorical apparatus of scientific predictions and theoretical foundations results of scientific forecasting. They are integral part of effective management of economic activities. The approaches to the prediction of scientists in different fields of Social science and the categories modification of scientific prediction, based on principles of marketing are proposed.

Prediction and Theoretical Investigation of the Morphology of ...

African Journals Online (AJOL)

Key Laboratory of Food Nutrition and Safety (Tianjin University of Science and ... Keywords: Erythromycin dihydrate, Morphology prediction, Theoretical ... For atomic charge assignments and .... interactions involved in its attachment energy, in.

Towards cycle-accurate performance predictions for real-time embedded systems

NARCIS (Netherlands)

Triantafyllidis, K.; Bondarev, E.; With, de P.H.N.; Arabnia, H.R.; Deligiannidis, L.; Jandieri, G.

2013-01-01

In this paper we present a model-based performance analysis method for component-based real-time systems, featuring cycle-accurate predictions of latencies and enhanced system robustness. The method incorporates the following phases: (a) instruction-level profiling of SW components, (b) modeling the

Accurate Prediction of Motor Failures by Application of Multi CBM Tools: A Case Study

Science.gov (United States)

Dutta, Rana; Singh, Veerendra Pratap; Dwivedi, Jai Prakash

2018-02-01

Motor failures are very difficult to predict accurately with a single condition-monitoring tool as both electrical and the mechanical systems are closely related. Electrical problem, like phase unbalance, stator winding insulation failures can, at times, lead to vibration problem and at the same time mechanical failures like bearing failure, leads to rotor eccentricity. In this case study of a 550 kW blower motor it has been shown that a rotor bar crack was detected by current signature analysis and vibration monitoring confirmed the same. In later months in a similar motor vibration monitoring predicted bearing failure and current signature analysis confirmed the same. In both the cases, after dismantling the motor, the predictions were found to be accurate. In this paper we will be discussing the accurate predictions of motor failures through use of multi condition monitoring tools with two case studies.

Theoretical predictions for vehicular headways and their clusters

Science.gov (United States)

Krbálek, Milan

2013-11-01

This paper presents a derivation of analytical predictions for steady-state distributions of netto time gaps among clusters of vehicles moving inside a traffic stream. Using the thermodynamic socio-physical traffic model with short-ranged repulsion between particles (originally introduced in Krbálek and Helbing 2004 Physica A 333 370) we first derive the time-clearance distribution in the model and confront it with relation to the theoretical criteria for the acceptability of analytical clearance distributions. Consecutively, the approximating statistical distributions for the so-called time multi-clearances are calculated by means of the theory of functional convolutions. Moreover, all the theoretical surmises used during the above-mentioned calculations are evaluated by the statistical analysis of traffic data. The mathematical predictions acquired in this paper are thoroughly compared with relevant empirical quantities and discussed in the context of traffic theory.

Accurate approximation method for prediction of class I MHC affinities for peptides of length 8, 10 and 11 using prediction tools trained on 9mers

DEFF Research Database (Denmark)

Lundegaard, Claus; Lund, Ole; Nielsen, Morten

2008-01-01

Several accurate prediction systems have been developed for prediction of class I major histocompatibility complex (MHC):peptide binding. Most of these are trained on binding affinity data of primarily 9mer peptides. Here, we show how prediction methods trained on 9mer data can be used for accurate...

Comparison between theoretical predictions and tracking

International Nuclear Information System (INIS)

Ruggiero, A.G.

1985-01-01

The beam-beam interaction in a proton-antiproton collider has been an outstanding issue for a long time. Several theoretical predictions have been made in the past which range from the appearance of single beam-beam driven resonances to the onset of stochasticity and Arnold diffusion and the presence of chaotic trajectories. All these effects would cause a limit on the maximum strength of the beam-beam interaction, the so called beam-beam tune-shift, and speculative values have been offered ranging from as low as 0.0005 to as large as a fraction of unit. The lower limit could be caused in a more complicated situation where the external focussing forces which keep the two beams in the same storage ring are also modulated in time. These theoretical predictions have been compared with extensive computer tracking where the motion of the particles is followed turn after turn over very long periods of time. Though it is indeed possible to observe the formation of several resonances, nevertheless the onset of connected stochasticity seems to occur at too large beam-beam tune-shift to be of any practical relevance. Moreover no Arnold diffusion has been observed to have any practical significance. Chaotic trajectories have been found to embed the phase space in disconnected regions of appreciable extension. They increase in numbers considerably when time modulation of external focussing forces is added. 15 refs., 18 figs

Comparison between theoretical predictions and tracking

Energy Technology Data Exchange (ETDEWEB)

Ruggiero, A.G.

1985-01-01

The beam-beam interaction in a proton-antiproton collider has been an outstanding issue for a long time. Several theoretical predictions have been made in the past which range from the appearance of single beam-beam driven resonances to the onset of stochasticity and Arnold diffusion and the presence of chaotic trajectories. All these effects would cause a limit on the maximum strength of the beam-beam interaction, the so called beam-beam tune-shift, and speculative values have been offered ranging from as low as 0.0005 to as large as a fraction of unit. The lower limit could be caused in a more complicated situation where the external focussing forces which keep the two beams in the same storage ring are also modulated in time. These theoretical predictions have been compared with extensive computer tracking where the motion of the particles is followed turn after turn over very long periods of time. Though it is indeed possible to observe the formation of several resonances, nevertheless the onset of connected stochasticity seems to occur at too large beam-beam tune-shift to be of any practical relevance. Moreover no Arnold diffusion has been observed to have any practical significance. Chaotic trajectories have been found to embed the phase space in disconnected regions of appreciable extension. They increase in numbers considerably when time modulation of external focussing forces is added. 15 refs., 18 figs.

Heart rate during basketball game play and volleyball drills accurately predicts oxygen uptake and energy expenditure.

Science.gov (United States)

Scribbans, T D; Berg, K; Narazaki, K; Janssen, I; Gurd, B J

2015-09-01

There is currently little information regarding the ability of metabolic prediction equations to accurately predict oxygen uptake and exercise intensity from heart rate (HR) during intermittent sport. The purpose of the present study was to develop and, cross-validate equations appropriate for accurately predicting oxygen cost (VO2) and energy expenditure from HR during intermittent sport participation. Eleven healthy adult males (19.9±1.1yrs) were recruited to establish the relationship between %VO2peak and %HRmax during low-intensity steady state endurance (END), moderate-intensity interval (MOD) and high intensity-interval exercise (HI), as performed on a cycle ergometer. Three equations (END, MOD, and HI) for predicting %VO2peak based on %HRmax were developed. HR and VO2 were directly measured during basketball games (6 male, 20.8±1.0 yrs; 6 female, 20.0±1.3yrs) and volleyball drills (12 female; 20.8±1.0yrs). Comparisons were made between measured and predicted VO2 and energy expenditure using the 3 equations developed and 2 previously published equations. The END and MOD equations accurately predicted VO2 and energy expenditure, while the HI equation underestimated, and the previously published equations systematically overestimated VO2 and energy expenditure. Intermittent sport VO2 and energy expenditure can be accurately predicted from heart rate data using either the END (%VO2peak=%HRmax x 1.008-17.17) or MOD (%VO2peak=%HRmax x 1.2-32) equations. These 2 simple equations provide an accessible and cost-effective method for accurate estimation of exercise intensity and energy expenditure during intermittent sport.

Quantitative comparison between theoretical predictions and experimental results for the BCS-BEC crossover

International Nuclear Information System (INIS)

Perali, A.; Pieri, P.; Strinati, G.C.

2004-01-01

Theoretical predictions for the Bardeen-Cooper-Schrieffer-Bose-Einstein condensation crossover of trapped Fermi atoms are compared with recent experimental results for the density profiles of L 6 i. The calculations rest on a single theoretical approach that includes pairing fluctuations beyond mean-field. Excellent agreement with experimental results is obtained. Theoretical predictions for the zero-temperature chemical potential and gap at the unitarity limit are also found to compare extremely well with Quantum Monte Carlo simulations and with recent experimental results

PredictSNP: robust and accurate consensus classifier for prediction of disease-related mutations.

Directory of Open Access Journals (Sweden)

Jaroslav Bendl

2014-01-01

Full Text Available Single nucleotide variants represent a prevalent form of genetic variation. Mutations in the coding regions are frequently associated with the development of various genetic diseases. Computational tools for the prediction of the effects of mutations on protein function are very important for analysis of single nucleotide variants and their prioritization for experimental characterization. Many computational tools are already widely employed for this purpose. Unfortunately, their comparison and further improvement is hindered by large overlaps between the training datasets and benchmark datasets, which lead to biased and overly optimistic reported performances. In this study, we have constructed three independent datasets by removing all duplicities, inconsistencies and mutations previously used in the training of evaluated tools. The benchmark dataset containing over 43,000 mutations was employed for the unbiased evaluation of eight established prediction tools: MAPP, nsSNPAnalyzer, PANTHER, PhD-SNP, PolyPhen-1, PolyPhen-2, SIFT and SNAP. The six best performing tools were combined into a consensus classifier PredictSNP, resulting into significantly improved prediction performance, and at the same time returned results for all mutations, confirming that consensus prediction represents an accurate and robust alternative to the predictions delivered by individual tools. A user-friendly web interface enables easy access to all eight prediction tools, the consensus classifier PredictSNP and annotations from the Protein Mutant Database and the UniProt database. The web server and the datasets are freely available to the academic community at http://loschmidt.chemi.muni.cz/predictsnp.

A new, accurate predictive model for incident hypertension.

Science.gov (United States)

Völzke, Henry; Fung, Glenn; Ittermann, Till; Yu, Shipeng; Baumeister, Sebastian E; Dörr, Marcus; Lieb, Wolfgang; Völker, Uwe; Linneberg, Allan; Jørgensen, Torben; Felix, Stephan B; Rettig, Rainer; Rao, Bharat; Kroemer, Heyo K

2013-11-01

Data mining represents an alternative approach to identify new predictors of multifactorial diseases. This work aimed at building an accurate predictive model for incident hypertension using data mining procedures. The primary study population consisted of 1605 normotensive individuals aged 20-79 years with 5-year follow-up from the population-based study, that is the Study of Health in Pomerania (SHIP). The initial set was randomly split into a training and a testing set. We used a probabilistic graphical model applying a Bayesian network to create a predictive model for incident hypertension and compared the predictive performance with the established Framingham risk score for hypertension. Finally, the model was validated in 2887 participants from INTER99, a Danish community-based intervention study. In the training set of SHIP data, the Bayesian network used a small subset of relevant baseline features including age, mean arterial pressure, rs16998073, serum glucose and urinary albumin concentrations. Furthermore, we detected relevant interactions between age and serum glucose as well as between rs16998073 and urinary albumin concentrations [area under the receiver operating characteristic (AUC 0.76)]. The model was confirmed in the SHIP validation set (AUC 0.78) and externally replicated in INTER99 (AUC 0.77). Compared to the established Framingham risk score for hypertension, the predictive performance of the new model was similar in the SHIP validation set and moderately better in INTER99. Data mining procedures identified a predictive model for incident hypertension, which included innovative and easy-to-measure variables. The findings promise great applicability in screening settings and clinical practice.

Aircraft noise prediction program theoretical manual: Rotorcraft System Noise Prediction System (ROTONET), part 4

Science.gov (United States)

Weir, Donald S.; Jumper, Stephen J.; Burley, Casey L.; Golub, Robert A.

1995-01-01

This document describes the theoretical methods used in the rotorcraft noise prediction system (ROTONET), which is a part of the NASA Aircraft Noise Prediction Program (ANOPP). The ANOPP code consists of an executive, database manager, and prediction modules for jet engine, propeller, and rotor noise. The ROTONET subsystem contains modules for the prediction of rotor airloads and performance with momentum theory and prescribed wake aerodynamics, rotor tone noise with compact chordwise and full-surface solutions to the Ffowcs-Williams-Hawkings equations, semiempirical airfoil broadband noise, and turbulence ingestion broadband noise. Flight dynamics, atmosphere propagation, and noise metric calculations are covered in NASA TM-83199, Parts 1, 2, and 3.

A Game Theoretic Approach to Cyber Attack Prediction

Energy Technology Data Exchange (ETDEWEB)

Peng Liu

2005-11-28

The area investigated by this project is cyber attack prediction. With a focus on correlation-based prediction, current attack prediction methodologies overlook the strategic nature of cyber attack-defense scenarios. As a result, current cyber attack prediction methodologies are very limited in predicting strategic behaviors of attackers in enforcing nontrivial cyber attacks such as DDoS attacks, and may result in low accuracy in correlation-based predictions. This project develops a game theoretic framework for cyber attack prediction, where an automatic game-theory-based attack prediction method is proposed. Being able to quantitatively predict the likelihood of (sequences of) attack actions, our attack prediction methodology can predict fine-grained strategic behaviors of attackers and may greatly improve the accuracy of correlation-based prediction. To our best knowledge, this project develops the first comprehensive framework for incentive-based modeling and inference of attack intent, objectives, and strategies; and this project develops the first method that can predict fine-grained strategic behaviors of attackers. The significance of this research and the benefit to the public can be demonstrated to certain extent by (a) the severe threat of cyber attacks to the critical infrastructures of the nation, including many infrastructures overseen by the Department of Energy, (b) the importance of cyber security to critical infrastructure protection, and (c) the importance of cyber attack prediction to achieving cyber security.

An Overview of Practical Applications of Protein Disorder Prediction and Drive for Faster, More Accurate Predictions.

Science.gov (United States)

Deng, Xin; Gumm, Jordan; Karki, Suman; Eickholt, Jesse; Cheng, Jianlin

2015-07-07

Protein disordered regions are segments of a protein chain that do not adopt a stable structure. Thus far, a variety of protein disorder prediction methods have been developed and have been widely used, not only in traditional bioinformatics domains, including protein structure prediction, protein structure determination and function annotation, but also in many other biomedical fields. The relationship between intrinsically-disordered proteins and some human diseases has played a significant role in disorder prediction in disease identification and epidemiological investigations. Disordered proteins can also serve as potential targets for drug discovery with an emphasis on the disordered-to-ordered transition in the disordered binding regions, and this has led to substantial research in drug discovery or design based on protein disordered region prediction. Furthermore, protein disorder prediction has also been applied to healthcare by predicting the disease risk of mutations in patients and studying the mechanistic basis of diseases. As the applications of disorder prediction increase, so too does the need to make quick and accurate predictions. To fill this need, we also present a new approach to predict protein residue disorder using wide sequence windows that is applicable on the genomic scale.

An Overview of Practical Applications of Protein Disorder Prediction and Drive for Faster, More Accurate Predictions

Directory of Open Access Journals (Sweden)

Xin Deng

2015-07-01

Full Text Available Protein disordered regions are segments of a protein chain that do not adopt a stable structure. Thus far, a variety of protein disorder prediction methods have been developed and have been widely used, not only in traditional bioinformatics domains, including protein structure prediction, protein structure determination and function annotation, but also in many other biomedical fields. The relationship between intrinsically-disordered proteins and some human diseases has played a significant role in disorder prediction in disease identification and epidemiological investigations. Disordered proteins can also serve as potential targets for drug discovery with an emphasis on the disordered-to-ordered transition in the disordered binding regions, and this has led to substantial research in drug discovery or design based on protein disordered region prediction. Furthermore, protein disorder prediction has also been applied to healthcare by predicting the disease risk of mutations in patients and studying the mechanistic basis of diseases. As the applications of disorder prediction increase, so too does the need to make quick and accurate predictions. To fill this need, we also present a new approach to predict protein residue disorder using wide sequence windows that is applicable on the genomic scale.

Multi-fidelity machine learning models for accurate bandgap predictions of solids

International Nuclear Information System (INIS)

Pilania, Ghanshyam; Gubernatis, James E.; Lookman, Turab

2016-01-01

Here, we present a multi-fidelity co-kriging statistical learning framework that combines variable-fidelity quantum mechanical calculations of bandgaps to generate a machine-learned model that enables low-cost accurate predictions of the bandgaps at the highest fidelity level. Additionally, the adopted Gaussian process regression formulation allows us to predict the underlying uncertainties as a measure of our confidence in the predictions. In using a set of 600 elpasolite compounds as an example dataset and using semi-local and hybrid exchange correlation functionals within density functional theory as two levels of fidelities, we demonstrate the excellent learning performance of the method against actual high fidelity quantum mechanical calculations of the bandgaps. The presented statistical learning method is not restricted to bandgaps or electronic structure methods and extends the utility of high throughput property predictions in a significant way.

Rapid and accurate prediction and scoring of water molecules in protein binding sites.

Directory of Open Access Journals (Sweden)

Gregory A Ross

Full Text Available Water plays a critical role in ligand-protein interactions. However, it is still challenging to predict accurately not only where water molecules prefer to bind, but also which of those water molecules might be displaceable. The latter is often seen as a route to optimizing affinity of potential drug candidates. Using a protocol we call WaterDock, we show that the freely available AutoDock Vina tool can be used to predict accurately the binding sites of water molecules. WaterDock was validated using data from X-ray crystallography, neutron diffraction and molecular dynamics simulations and correctly predicted 97% of the water molecules in the test set. In addition, we combined data-mining, heuristic and machine learning techniques to develop probabilistic water molecule classifiers. When applied to WaterDock predictions in the Astex Diverse Set of protein ligand complexes, we could identify whether a water molecule was conserved or displaced to an accuracy of 75%. A second model predicted whether water molecules were displaced by polar groups or by non-polar groups to an accuracy of 80%. These results should prove useful for anyone wishing to undertake rational design of new compounds where the displacement of water molecules is being considered as a route to improved affinity.

Accurate thermoelastic tensor and acoustic velocities of NaCl

Energy Technology Data Exchange (ETDEWEB)

Marcondes, Michel L., E-mail: michel@if.usp.br [Physics Institute, University of Sao Paulo, Sao Paulo, 05508-090 (Brazil); Chemical Engineering and Material Science, University of Minnesota, Minneapolis, 55455 (United States); Shukla, Gaurav, E-mail: shukla@physics.umn.edu [School of Physics and Astronomy, University of Minnesota, Minneapolis, 55455 (United States); Minnesota supercomputer Institute, University of Minnesota, Minneapolis, 55455 (United States); Silveira, Pedro da [Chemical Engineering and Material Science, University of Minnesota, Minneapolis, 55455 (United States); Wentzcovitch, Renata M., E-mail: wentz002@umn.edu [Chemical Engineering and Material Science, University of Minnesota, Minneapolis, 55455 (United States); Minnesota supercomputer Institute, University of Minnesota, Minneapolis, 55455 (United States)

2015-12-15

Despite the importance of thermoelastic properties of minerals in geology and geophysics, their measurement at high pressures and temperatures are still challenging. Thus, ab initio calculations are an essential tool for predicting these properties at extreme conditions. Owing to the approximate description of the exchange-correlation energy, approximations used in calculations of vibrational effects, and numerical/methodological approximations, these methods produce systematic deviations. Hybrid schemes combining experimental data and theoretical results have emerged as a way to reconcile available information and offer more reliable predictions at experimentally inaccessible thermodynamics conditions. Here we introduce a method to improve the calculated thermoelastic tensor by using highly accurate thermal equation of state (EoS). The corrective scheme is general, applicable to crystalline solids with any symmetry, and can produce accurate results at conditions where experimental data may not exist. We apply it to rock-salt-type NaCl, a material whose structural properties have been challenging to describe accurately by standard ab initio methods and whose acoustic/seismic properties are important for the gas and oil industry.

Differential contribution of visual and auditory information to accurately predict the direction and rotational motion of a visual stimulus.

Science.gov (United States)

Park, Seoung Hoon; Kim, Seonjin; Kwon, MinHyuk; Christou, Evangelos A

2016-03-01

Vision and auditory information are critical for perception and to enhance the ability of an individual to respond accurately to a stimulus. However, it is unknown whether visual and auditory information contribute differentially to identify the direction and rotational motion of the stimulus. The purpose of this study was to determine the ability of an individual to accurately predict the direction and rotational motion of the stimulus based on visual and auditory information. In this study, we recruited 9 expert table-tennis players and used table-tennis service as our experimental model. Participants watched recorded services with different levels of visual and auditory information. The goal was to anticipate the direction of the service (left or right) and the rotational motion of service (topspin, sidespin, or cut). We recorded their responses and quantified the following outcomes: (i) directional accuracy and (ii) rotational motion accuracy. The response accuracy was the accurate predictions relative to the total number of trials. The ability of the participants to predict the direction of the service accurately increased with additional visual information but not with auditory information. In contrast, the ability of the participants to predict the rotational motion of the service accurately increased with the addition of auditory information to visual information but not with additional visual information alone. In conclusion, this finding demonstrates that visual information enhances the ability of an individual to accurately predict the direction of the stimulus, whereas additional auditory information enhances the ability of an individual to accurately predict the rotational motion of stimulus.

A Theoretical Model for the Prediction of Siphon Breaking Phenomenon

International Nuclear Information System (INIS)

Bae, Youngmin; Kim, Young-In; Seo, Jae-Kwang; Kim, Keung Koo; Yoon, Juhyeon

2014-01-01

A siphon phenomenon or siphoning often refers to the movement of liquid from a higher elevation to a lower one through a tube in an inverted U shape (whose top is typically located above the liquid surface) under the action of gravity, and has been used in a variety of reallife applications such as a toilet bowl and a Greedy cup. However, liquid drainage due to siphoning sometimes needs to be prevented. For example, a siphon breaker, which is designed to limit the siphon effect by allowing the gas entrainment into a siphon line, is installed in order to maintain the pool water level above the reactor core when a loss of coolant accident (LOCA) occurs in an open-pool type research reactor. In this paper, we develop a theoretical model to predict the siphon breaking phenomenon. In this paper, a theoretical model to predict the siphon breaking phenomenon is developed. It is shown that the present model predicts well the fundamental features of the siphon breaking phenomenon and undershooting height

A Theoretical Model for the Prediction of Siphon Breaking Phenomenon

Energy Technology Data Exchange (ETDEWEB)

Bae, Youngmin; Kim, Young-In; Seo, Jae-Kwang; Kim, Keung Koo; Yoon, Juhyeon [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

2014-10-15

A siphon phenomenon or siphoning often refers to the movement of liquid from a higher elevation to a lower one through a tube in an inverted U shape (whose top is typically located above the liquid surface) under the action of gravity, and has been used in a variety of reallife applications such as a toilet bowl and a Greedy cup. However, liquid drainage due to siphoning sometimes needs to be prevented. For example, a siphon breaker, which is designed to limit the siphon effect by allowing the gas entrainment into a siphon line, is installed in order to maintain the pool water level above the reactor core when a loss of coolant accident (LOCA) occurs in an open-pool type research reactor. In this paper, we develop a theoretical model to predict the siphon breaking phenomenon. In this paper, a theoretical model to predict the siphon breaking phenomenon is developed. It is shown that the present model predicts well the fundamental features of the siphon breaking phenomenon and undershooting height.

Prediction and theoretical characterization of p-type organic semiconductor crystals for field-effect transistor applications.

Science.gov (United States)

Atahan-Evrenk, Sule; Aspuru-Guzik, Alán

2014-01-01

The theoretical prediction and characterization of the solid-state structure of organic semiconductors has tremendous potential for the discovery of new high performance materials. To date, the theoretical analysis mostly relied on the availability of crystal structures obtained through X-ray diffraction. However, the theoretical prediction of the crystal structures of organic semiconductor molecules remains a challenge. This review highlights some of the recent advances in the determination of structure-property relationships of the known organic semiconductor single-crystals and summarizes a few available studies on the prediction of the crystal structures of p-type organic semiconductors for transistor applications.

Theoretical prediction method of subcooled flow boiling CHF

Energy Technology Data Exchange (ETDEWEB)

Kwon, Young Min; Chang, Soon Heung [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of)

1999-12-31

A theoretical critical heat flux (CHF ) model, based on lateral bubble coalescence on the heated wall, is proposed to predict the subcooled flow boiling CHF in a uniformly heated vertical tube. The model is based on the concept that a single layer of bubbles contacted to the heated wall prevents a bulk liquid from reaching the wall at near CHF condition. Comparisons between the model predictions and experimental data result in satisfactory agreement within less than 9.73% root-mean-square error by the appropriate choice of the critical void fraction in the bubbly layer. The present model shows comparable performance with the CHF look-up table of Groeneveld et al.. 28 refs., 11 figs., 1 tab. (Author)

Theoretical prediction method of subcooled flow boiling CHF

Energy Technology Data Exchange (ETDEWEB)

Kwon, Young Min; Chang, Soon Heung [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of)

1998-12-31

A theoretical critical heat flux (CHF ) model, based on lateral bubble coalescence on the heated wall, is proposed to predict the subcooled flow boiling CHF in a uniformly heated vertical tube. The model is based on the concept that a single layer of bubbles contacted to the heated wall prevents a bulk liquid from reaching the wall at near CHF condition. Comparisons between the model predictions and experimental data result in satisfactory agreement within less than 9.73% root-mean-square error by the appropriate choice of the critical void fraction in the bubbly layer. The present model shows comparable performance with the CHF look-up table of Groeneveld et al.. 28 refs., 11 figs., 1 tab. (Author)

A Novel Fibrosis Index Comprising a Non-Cholesterol Sterol Accurately Predicts HCV-Related Liver Cirrhosis

DEFF Research Database (Denmark)

Ydreborg, Magdalena; Lisovskaja, Vera; Lagging, Martin

2014-01-01

of the present study was to create a model for accurate prediction of liver cirrhosis based on patient characteristics and biomarkers of liver fibrosis, including a panel of non-cholesterol sterols reflecting cholesterol synthesis and absorption and secretion. We evaluated variables with potential predictive...

LocARNA-P: Accurate boundary prediction and improved detection of structural RNAs

DEFF Research Database (Denmark)

Will, Sebastian; Joshi, Tejal; Hofacker, Ivo L.

2012-01-01

Current genomic screens for noncoding RNAs (ncRNAs) predict a large number of genomic regions containing potential structural ncRNAs. The analysis of these data requires highly accurate prediction of ncRNA boundaries and discrimination of promising candidate ncRNAs from weak predictions. Existing...... methods struggle with these goals because they rely on sequence-based multiple sequence alignments, which regularly misalign RNA structure and therefore do not support identification of structural similarities. To overcome this limitation, we compute columnwise and global reliabilities of alignments based...... on sequence and structure similarity; we refer to these structure-based alignment reliabilities as STARs. The columnwise STARs of alignments, or STAR profiles, provide a versatile tool for the manual and automatic analysis of ncRNAs. In particular, we improve the boundary prediction of the widely used nc...

Accurate line intensities of methane from first-principles calculations

Science.gov (United States)

Nikitin, Andrei V.; Rey, Michael; Tyuterev, Vladimir G.

2017-10-01

In this work, we report first-principle theoretical predictions of methane spectral line intensities that are competitive with (and complementary to) the best laboratory measurements. A detailed comparison with the most accurate data shows that discrepancies in integrated polyad intensities are in the range of 0.4%-2.3%. This corresponds to estimations of the best available accuracy in laboratory Fourier Transform spectra measurements for this quantity. For relatively isolated strong lines the individual intensity deviations are in the same range. A comparison with the most precise laser measurements of the multiplet intensities in the 2ν3 band gives an agreement within the experimental error margins (about 1%). This is achieved for the first time for five-atomic molecules. In the Supplementary Material we provide the lists of theoretical intensities at 269 K for over 5000 strongest transitions in the range below 6166 cm-1. The advantage of the described method is that this offers a possibility to generate fully assigned exhaustive line lists at various temperature conditions. Extensive calculations up to 12,000 cm-1 including high-T predictions will be made freely available through the TheoReTS information system (http://theorets.univ-reims.fr, http://theorets.tsu.ru) that contains ab initio born line lists and provides a user-friendly graphical interface for a fast simulation of the absorption cross-sections and radiance.

Do Dual-Route Models Accurately Predict Reading and Spelling Performance in Individuals with Acquired Alexia and Agraphia?

OpenAIRE

Rapcsak, Steven Z.; Henry, Maya L.; Teague, Sommer L.; Carnahan, Susan D.; Beeson, Pélagie M.

2007-01-01

Coltheart and colleagues (Coltheart, Rastle, Perry, Langdon, & Ziegler, 2001; Castles, Bates, & Coltheart, 2006) have demonstrated that an equation derived from dual-route theory accurately predicts reading performance in young normal readers and in children with reading impairment due to developmental dyslexia or stroke. In this paper we present evidence that the dual-route equation and a related multiple regression model also accurately predict both reading and spelling performance in adult...

Sediment sorting along tidal sand waves: A comparison between field observations and theoretical predictions

Science.gov (United States)

Van Oyen, Tomas; Blondeaux, Paolo; Van den Eynde, Dries

2013-07-01

A site-by-site comparison between field observations and theoretical predictions of sediment sorting patterns along tidal sand waves is performed for ten locations in the North Sea. At each site, the observed grain size distribution along the bottom topography and the geometry of the bed forms is described in detail and the procedure used to obtain the model parameters is summarized. The model appears to accurately describe the wavelength of the observed sand waves for the majority of the locations; still providing a reliable estimate for the other sites. In addition, it is found that for seven out of the ten locations, the qualitative sorting process provided by the model agrees with the observed grain size distribution. A discussion of the site-by-site comparison is provided which, taking into account uncertainties in the field data, indicates that the model grasps the major part of the key processes controlling the phenomenon.

Towards accurate performance prediction of a vertical axis wind turbine operating at different tip speed ratios

NARCIS (Netherlands)

Rezaeiha, A.; Kalkman, I.; Blocken, B.J.E.

2017-01-01

Accurate prediction of the performance of a vertical-axis wind turbine (VAWT) using CFD simulation requires the employment of a sufficiently fine azimuthal increment (dθ) combined with a mesh size at which essential flow characteristics can be accurately resolved. Furthermore, the domain size needs

Bayesian calibration of power plant models for accurate performance prediction

International Nuclear Information System (INIS)

Boksteen, Sowande Z.; Buijtenen, Jos P. van; Pecnik, Rene; Vecht, Dick van der

2014-01-01

Highlights: • Bayesian calibration is applied to power plant performance prediction. • Measurements from a plant in operation are used for model calibration. • A gas turbine performance model and steam cycle model are calibrated. • An integrated plant model is derived. • Part load efficiency is accurately predicted as a function of ambient conditions. - Abstract: Gas turbine combined cycles are expected to play an increasingly important role in the balancing of supply and demand in future energy markets. Thermodynamic modeling of these energy systems is frequently applied to assist in decision making processes related to the management of plant operation and maintenance. In most cases, model inputs, parameters and outputs are treated as deterministic quantities and plant operators make decisions with limited or no regard of uncertainties. As the steady integration of wind and solar energy into the energy market induces extra uncertainties, part load operation and reliability are becoming increasingly important. In the current study, methods are proposed to not only quantify various types of uncertainties in measurements and plant model parameters using measured data, but to also assess their effect on various aspects of performance prediction. The authors aim to account for model parameter and measurement uncertainty, and for systematic discrepancy of models with respect to reality. For this purpose, the Bayesian calibration framework of Kennedy and O’Hagan is used, which is especially suitable for high-dimensional industrial problems. The article derives a calibrated model of the plant efficiency as a function of ambient conditions and operational parameters, which is also accurate in part load. The article shows that complete statistical modeling of power plants not only enhances process models, but can also increases confidence in operational decisions

Theoretical prediction of hysteretic rubber friction in ball on plate configuration by finite element method

Directory of Open Access Journals (Sweden)

2009-11-01

Full Text Available This paper has investigated theoretically the influence of sliding speed and temperature on the hysteretic friction in case of a smooth, reciprocating steel ball sliding on smooth rubber plate by finite element method (FEM. Generalized Maxwell-models combined with Mooney-Rivlin model have been used to describe the material behaviour of the ethylenepropylene-diene-monomer (EPDM rubber studied. Additionally, the effect of the technique applied at the parameter identification of the material model and the number of Maxwell elements on the coefficient of friction (COF was also investigated. Finally, the open parameter of the Greenwood-Tabor analytical model has been determined from a fit to the FE results. By fitting, as usual, the Maxwell-model to the storage modulus master curve the predicted COF, in a broad frequency range, will be underestimated even in case of 40-term Maxwell-model. To obtain more accurate numerical prediction or to provide an upper limit for the hysteretic friction, in the interesting frequency range, the Maxwell parameters should be determined, as proposed, from a fit to the measured loss factor master curve. This conclusion can be generalized for all the FE simulations where the hysteresis plays an important role.

Accurate Holdup Calculations with Predictive Modeling & Data Integration

Energy Technology Data Exchange (ETDEWEB)

Azmy, Yousry [North Carolina State Univ., Raleigh, NC (United States). Dept. of Nuclear Engineering; Cacuci, Dan [Univ. of South Carolina, Columbia, SC (United States). Dept. of Mechanical Engineering

2017-04-03

In facilities that process special nuclear material (SNM) it is important to account accurately for the fissile material that enters and leaves the plant. Although there are many stages and processes through which materials must be traced and measured, the focus of this project is material that is “held-up” in equipment, pipes, and ducts during normal operation and that can accumulate over time into significant quantities. Accurately estimating the holdup is essential for proper SNM accounting (vis-à-vis nuclear non-proliferation), criticality and radiation safety, waste management, and efficient plant operation. Usually it is not possible to directly measure the holdup quantity and location, so these must be inferred from measured radiation fields, primarily gamma and less frequently neutrons. Current methods to quantify holdup, i.e. Generalized Geometry Holdup (GGH), primarily rely on simple source configurations and crude radiation transport models aided by ad hoc correction factors. This project seeks an alternate method of performing measurement-based holdup calculations using a predictive model that employs state-of-the-art radiation transport codes capable of accurately simulating such situations. Inverse and data assimilation methods use the forward transport model to search for a source configuration that best matches the measured data and simultaneously provide an estimate of the level of confidence in the correctness of such configuration. In this work the holdup problem is re-interpreted as an inverse problem that is under-determined, hence may permit multiple solutions. A probabilistic approach is applied to solving the resulting inverse problem. This approach rates possible solutions according to their plausibility given the measurements and initial information. This is accomplished through the use of Bayes’ Theorem that resolves the issue of multiple solutions by giving an estimate of the probability of observing each possible solution. To use

Fast and Accurate Prediction of Stratified Steel Temperature During Holding Period of Ladle

Science.gov (United States)

Deodhar, Anirudh; Singh, Umesh; Shukla, Rishabh; Gautham, B. P.; Singh, Amarendra K.

2017-04-01

Thermal stratification of liquid steel in a ladle during the holding period and the teeming operation has a direct bearing on the superheat available at the caster and hence on the caster set points such as casting speed and cooling rates. The changes in the caster set points are typically carried out based on temperature measurements at the end of tundish outlet. Thermal prediction models provide advance knowledge of the influence of process and design parameters on the steel temperature at various stages. Therefore, they can be used in making accurate decisions about the caster set points in real time. However, this requires both fast and accurate thermal prediction models. In this work, we develop a surrogate model for the prediction of thermal stratification using data extracted from a set of computational fluid dynamics (CFD) simulations, pre-determined using design of experiments technique. Regression method is used for training the predictor. The model predicts the stratified temperature profile instantaneously, for a given set of process parameters such as initial steel temperature, refractory heat content, slag thickness, and holding time. More than 96 pct of the predicted values are within an error range of ±5 K (±5 °C), when compared against corresponding CFD results. Considering its accuracy and computational efficiency, the model can be extended for thermal control of casting operations. This work also sets a benchmark for developing similar thermal models for downstream processes such as tundish and caster.

Accurate prediction of the enthalpies of formation for xanthophylls.

Science.gov (United States)

Lii, Jenn-Huei; Liao, Fu-Xing; Hu, Ching-Han

2011-11-30

This study investigates the applications of computational approaches in the prediction of enthalpies of formation (ΔH(f)) for C-, H-, and O-containing compounds. Molecular mechanics (MM4) molecular mechanics method, density functional theory (DFT) combined with the atomic equivalent (AE) and group equivalent (GE) schemes, and DFT-based correlation corrected atomization (CCAZ) were used. We emphasized on the application to xanthophylls, C-, H-, and O-containing carotenoids which consist of ∼ 100 atoms and extended π-delocaization systems. Within the training set, MM4 predictions are more accurate than those obtained using AE and GE; however a systematic underestimation was observed in the extended systems. ΔH(f) for the training set molecules predicted by CCAZ combined with DFT are in very good agreement with the G3 results. The average absolute deviations (AADs) of CCAZ combined with B3LYP and MPWB1K are 0.38 and 0.53 kcal/mol compared with the G3 data, and are 0.74 and 0.69 kcal/mol compared with the available experimental data, respectively. Consistency of the CCAZ approach for the selected xanthophylls is revealed by the AAD of 2.68 kcal/mol between B3LYP-CCAZ and MPWB1K-CCAZ. Copyright © 2011 Wiley Periodicals, Inc.

The prediction of candidate genes for cervix related cancer through gene ontology and graph theoretical approach.

Science.gov (United States)

Hindumathi, V; Kranthi, T; Rao, S B; Manimaran, P

2014-06-01

With rapidly changing technology, prediction of candidate genes has become an indispensable task in recent years mainly in the field of biological research. The empirical methods for candidate gene prioritization that succors to explore the potential pathway between genetic determinants and complex diseases are highly cumbersome and labor intensive. In such a scenario predicting potential targets for a disease state through in silico approaches are of researcher's interest. The prodigious availability of protein interaction data coupled with gene annotation renders an ease in the accurate determination of disease specific candidate genes. In our work we have prioritized the cervix related cancer candidate genes by employing Csaba Ortutay and his co-workers approach of identifying the candidate genes through graph theoretical centrality measures and gene ontology. With the advantage of the human protein interaction data, cervical cancer gene sets and the ontological terms, we were able to predict 15 novel candidates for cervical carcinogenesis. The disease relevance of the anticipated candidate genes was corroborated through a literature survey. Also the presence of the drugs for these candidates was detected through Therapeutic Target Database (TTD) and DrugMap Central (DMC) which affirms that they may be endowed as potential drug targets for cervical cancer.

Accurate Energies and Structures for Large Water Clusters Using the X3LYP Hybrid Density Functional

OpenAIRE

Su, Julius T.; Xu, Xin; Goddard, William A., III

2004-01-01

We predict structures and energies of water clusters containing up to 19 waters with X3LYP, an extended hybrid density functional designed to describe noncovalently bound systems as accurately as covalent systems. Our work establishes X3LYP as the most practical ab initio method today for calculating accurate water cluster structures and energies. We compare X3LYP/aug-cc-pVTZ energies to the most accurate theoretical values available (n = 2−6, 8), MP2 with basis set superposition error (BSSE)...

Point-counterpoint in physics: theoretical prediction and experimental discovery of elementary particles

International Nuclear Information System (INIS)

Leite Lopes, J.

1984-01-01

A report is given on the theoretical prediction and the experimental discovery of elementary particles from the electron to the weak intermediate vector bosons. The work of Lattes, Occhialini and Powell which put in evidence the pions predicted by Yukawa was the starting point of the modern experimental particle physics

XenoSite: accurately predicting CYP-mediated sites of metabolism with neural networks.

Science.gov (United States)

Zaretzki, Jed; Matlock, Matthew; Swamidass, S Joshua

2013-12-23

Understanding how xenobiotic molecules are metabolized is important because it influences the safety, efficacy, and dose of medicines and how they can be modified to improve these properties. The cytochrome P450s (CYPs) are proteins responsible for metabolizing 90% of drugs on the market, and many computational methods can predict which atomic sites of a molecule--sites of metabolism (SOMs)--are modified during CYP-mediated metabolism. This study improves on prior methods of predicting CYP-mediated SOMs by using new descriptors and machine learning based on neural networks. The new method, XenoSite, is faster to train and more accurate by as much as 4% or 5% for some isozymes. Furthermore, some "incorrect" predictions made by XenoSite were subsequently validated as correct predictions by revaluation of the source literature. Moreover, XenoSite output is interpretable as a probability, which reflects both the confidence of the model that a particular atom is metabolized and the statistical likelihood that its prediction for that atom is correct.

Point-counterpoint in physics: theoretical prediction and experimental discovery of elementary particles

International Nuclear Information System (INIS)

Lopes, J.L.

1984-01-01

A report is given on the theoretical prediction and the experimental discovery of elementary particles from the electron to the weak intermediate vector bosons. The work of Lattes, Occhialini and Powell which put in evidence the pions predicted by Yukawa was the starting point of the modern experimental particle physics. (Author) [pt

A theoretical model for predicting neutron fluxes for cyclic Neutron ...

African Journals Online (AJOL)

A theoretical model has been developed for prediction of thermal neutron fluxes required for cyclic irradiations of a sample to obtain the same activity previously used for the detection of any radionuclide of interest. The model is suitable for radiotracer production or for long-lived neutron activation products where the ...

Experimental tests and theoretical predictions for electroweak processes

International Nuclear Information System (INIS)

Martinelli, G.; Istituto Nazionale di Fisica Nucleare, Frascati

1987-01-01

In sect. 2, I will briefly recall the basic ingredients of the standard model and I will define the relevant parameters. Low-energy processes which enter into the determination of neutral-current couplings to fermions (in particular sin 2 θ W ) are presented in sect. 3. Radiative corrections to these processes are discussed in sect. 4. In sect. 5 the measurements of the W and Z 0 masses at the SPS collider are described and compared with theoretical predictions including one-loop radiative corrections. (orig./BBO)

Microbiome Data Accurately Predicts the Postmortem Interval Using Random Forest Regression Models

Directory of Open Access Journals (Sweden)

Aeriel Belk

2018-02-01

Full Text Available Death investigations often include an effort to establish the postmortem interval (PMI in cases in which the time of death is uncertain. The postmortem interval can lead to the identification of the deceased and the validation of witness statements and suspect alibis. Recent research has demonstrated that microbes provide an accurate clock that starts at death and relies on ecological change in the microbial communities that normally inhabit a body and its surrounding environment. Here, we explore how to build the most robust Random Forest regression models for prediction of PMI by testing models built on different sample types (gravesoil, skin of the torso, skin of the head, gene markers (16S ribosomal RNA (rRNA, 18S rRNA, internal transcribed spacer regions (ITS, and taxonomic levels (sequence variants, species, genus, etc.. We also tested whether particular suites of indicator microbes were informative across different datasets. Generally, results indicate that the most accurate models for predicting PMI were built using gravesoil and skin data using the 16S rRNA genetic marker at the taxonomic level of phyla. Additionally, several phyla consistently contributed highly to model accuracy and may be candidate indicators of PMI.

Towards Accurate Prediction of Unbalance Response, Oil Whirl and Oil Whip of Flexible Rotors Supported by Hydrodynamic Bearings

Directory of Open Access Journals (Sweden)

Rob Eling

2016-09-01

Full Text Available Journal bearings are used to support rotors in a wide range of applications. In order to ensure reliable operation, accurate analyses of these rotor-bearing systems are crucial. Coupled analysis of the rotor and the journal bearing is essential in the case that the rotor is flexible. The accuracy of prediction of the model at hand depends on its comprehensiveness. In this study, we construct three bearing models of increasing modeling comprehensiveness and use these to predict the response of two different rotor-bearing systems. The main goal is to evaluate the correlation with measurement data as a function of modeling comprehensiveness: 1D versus 2D pressure prediction, distributed versus lumped thermal model, Newtonian versus non-Newtonian fluid description and non-mass-conservative versus mass-conservative cavitation description. We conclude that all three models predict the existence of critical speeds and whirl for both rotor-bearing systems. However, the two more comprehensive models in general show better correlation with measurement data in terms of frequency and amplitude. Furthermore, we conclude that a thermal network model comprising temperature predictions of the bearing surroundings is essential to obtain accurate predictions. The results of this study aid in developing accurate and computationally-efficient models of flexible rotors supported by plain journal bearings.

Accurate wavelength prediction of photonic crystal resonant reflection and applications in refractive index measurement

DEFF Research Database (Denmark)

Hermannsson, Pétur Gordon; Vannahme, Christoph; Smith, Cameron L. C.

2014-01-01

and superstrate materials. The importance of accounting for material dispersion in order to obtain accurate simulation results is highlighted, and a method for doing so using an iterative approach is demonstrated. Furthermore, an application for the model is demonstrated, in which the material dispersion......In the past decade, photonic crystal resonant reflectors have been increasingly used as the basis for label-free biochemical assays in lab-on-a-chip applications. In both designing and interpreting experimental results, an accurate model describing the optical behavior of such structures...... is essential. Here, an analytical method for precisely predicting the absolute positions of resonantly reflected wavelengths is presented. The model is experimentally verified to be highly accurate using nanoreplicated, polymer-based photonic crystal grating reflectors with varying grating periods...

A comparison of SAR ATR performance with information theoretic predictions

Science.gov (United States)

Blacknell, David

2003-09-01

Performance assessment of automatic target detection and recognition algorithms for SAR systems (or indeed any other sensors) is essential if the military utility of the system / algorithm mix is to be quantified. This is a relatively straightforward task if extensive trials data from an existing system is used. However, a crucial requirement is to assess the potential performance of novel systems as a guide to procurement decisions. This task is no longer straightforward since a hypothetical system cannot provide experimental trials data. QinetiQ has previously developed a theoretical technique for classification algorithm performance assessment based on information theory. The purpose of the study presented here has been to validate this approach. To this end, experimental SAR imagery of targets has been collected using the QinetiQ Enhanced Surveillance Radar to allow algorithm performance assessments as a number of parameters are varied. In particular, performance comparisons can be made for (i) resolutions up to 0.1m, (ii) single channel versus polarimetric (iii) targets in the open versus targets in scrubland and (iv) use versus non-use of camouflage. The change in performance as these parameters are varied has been quantified from the experimental imagery whilst the information theoretic approach has been used to predict the expected variation of performance with parameter value. A comparison of these measured and predicted assessments has revealed the strengths and weaknesses of the theoretical technique as will be discussed in the paper.

Meta-analytic approach to the accurate prediction of secreted virulence effectors in gram-negative bacteria

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Sato Yoshiharu

2011-11-01

Full Text Available Abstract Background Many pathogens use a type III secretion system to translocate virulence proteins (called effectors in order to adapt to the host environment. To date, many prediction tools for effector identification have been developed. However, these tools are insufficiently accurate for producing a list of putative effectors that can be applied directly for labor-intensive experimental verification. This also suggests that important features of effectors have yet to be fully characterized. Results In this study, we have constructed an accurate approach to predicting secreted virulence effectors from Gram-negative bacteria. This consists of a support vector machine-based discriminant analysis followed by a simple criteria-based filtering. The accuracy was assessed by estimating the average number of true positives in the top-20 ranking in the genome-wide screening. In the validation, 10 sets of 20 training and 20 testing examples were randomly selected from 40 known effectors of Salmonella enterica serovar Typhimurium LT2. On average, the SVM portion of our system predicted 9.7 true positives from 20 testing examples in the top-20 of the prediction. Removal of the N-terminal instability, codon adaptation index and ProtParam indices decreased the score to 7.6, 8.9 and 7.9, respectively. These discrimination features suggested that the following characteristics of effectors had been uncovered: unstable N-terminus, non-optimal codon usage, hydrophilic, and less aliphathic. The secondary filtering process represented by coexpression analysis and domain distribution analysis further refined the average true positive counts to 12.3. We further confirmed that our system can correctly predict known effectors of P. syringae DC3000, strongly indicating its feasibility. Conclusions We have successfully developed an accurate prediction system for screening effectors on a genome-wide scale. We confirmed the accuracy of our system by external validation

Mesoscopic structure prediction of nanoparticle assembly and coassembly: Theoretical foundation

KAUST Repository

Hur, Kahyun

2010-01-01

In this work, we present a theoretical framework that unifies polymer field theory and density functional theory in order to efficiently predict ordered nanostructure formation of systems having considerable complexity in terms of molecular structures and interactions. We validate our approach by comparing its predictions with previous simulation results for model systems. We illustrate the flexibility of our approach by applying it to hybrid systems composed of block copolymers and ligand coated nanoparticles. We expect that our approach will enable the treatment of multicomponent self-assembly with a level of molecular complexity that approaches experimental systems. © 2010 American Institute of Physics.

Large Hadron Collider (LHC) phenomenology, operational challenges and theoretical predictions

CERN Document Server

Gilles, Abelin R

2013-01-01

The Large Hadron Collider (LHC) is the highest-energy particle collider ever constructed and is considered "one of the great engineering milestones of mankind." It was built by the European Organization for Nuclear Research (CERN) from 1998 to 2008, with the aim of allowing physicists to test the predictions of different theories of particle physics and high-energy physics, and particularly prove or disprove the existence of the theorized Higgs boson and of the large family of new particles predicted by supersymmetric theories. In this book, the authors study the phenomenology, operational challenges and theoretical predictions of LHC. Topics discussed include neutral and charged black hole remnants at the LHC; the modified statistics approach for the thermodynamical model of multiparticle production; and astroparticle physics and cosmology in the LHC era.

ChIP-seq Accurately Predicts Tissue-Specific Activity of Enhancers

Energy Technology Data Exchange (ETDEWEB)

Visel, Axel; Blow, Matthew J.; Li, Zirong; Zhang, Tao; Akiyama, Jennifer A.; Holt, Amy; Plajzer-Frick, Ingrid; Shoukry, Malak; Wright, Crystal; Chen, Feng; Afzal, Veena; Ren, Bing; Rubin, Edward M.; Pennacchio, Len A.

2009-02-01

A major yet unresolved quest in decoding the human genome is the identification of the regulatory sequences that control the spatial and temporal expression of genes. Distant-acting transcriptional enhancers are particularly challenging to uncover since they are scattered amongst the vast non-coding portion of the genome. Evolutionary sequence constraint can facilitate the discovery of enhancers, but fails to predict when and where they are active in vivo. Here, we performed chromatin immunoprecipitation with the enhancer-associated protein p300, followed by massively-parallel sequencing, to map several thousand in vivo binding sites of p300 in mouse embryonic forebrain, midbrain, and limb tissue. We tested 86 of these sequences in a transgenic mouse assay, which in nearly all cases revealed reproducible enhancer activity in those tissues predicted by p300 binding. Our results indicate that in vivo mapping of p300 binding is a highly accurate means for identifying enhancers and their associated activities and suggest that such datasets will be useful to study the role of tissue-specific enhancers in human biology and disease on a genome-wide scale.

Search for an interstellar Si2C molecule: A theoretical prediction

Indian Academy of Sciences (India)

63, No. 3. — journal of. September 2004 physics pp. 627–631. Search for an interstellar Si2C molecule: A theoretical prediction. SURESH CHANDRA. School of ... top molecule as its electric dipole moment µ lies along the axis of intermediate moment of inertia. Because of differences between the molecular parameters of.

Predicting Child Abuse Potential: An Empirical Investigation of Two Theoretical Frameworks

Science.gov (United States)

Begle, Angela Moreland; Dumas, Jean E.; Hanson, Rochelle F.

2010-01-01

This study investigated two theoretical risk models predicting child maltreatment potential: (a) Belsky's (1993) developmental-ecological model and (b) the cumulative risk model in a sample of 610 caregivers (49% African American, 46% European American; 53% single) with a child between 3 and 6 years old. Results extend the literature by using a…

Accurate cut-offs for predicting endoscopic activity and mucosal healing in Crohn's disease with fecal calprotectin

Directory of Open Access Journals (Sweden)

Juan María Vázquez-Morón

Full Text Available Background: Fecal biomarkers, especially fecal calprotectin, are useful for predicting endoscopic activity in Crohn's disease; however, the cut-off point remains unclear. The aim of this paper was to analyze whether faecal calprotectin and M2 pyruvate kinase are good tools for generating highly accurate scores for the prediction of the state of endoscopic activity and mucosal healing. Methods: The simple endoscopic score for Crohn's disease and the Crohn's disease activity index was calculated for 71 patients diagnosed with Crohn's. Fecal calprotectin and M2-PK were measured by the enzyme-linked immunosorbent assay test. Results: A fecal calprotectin cut-off concentration of ≥ 170 µg/g (sensitivity 77.6%, specificity 95.5% and likelihood ratio +17.06 predicts a high probability of endoscopic activity, and a fecal calprotectin cut-off of ≤ 71 µg/g (sensitivity 95.9%, specificity 52.3% and likelihood ratio -0.08 predicts a high probability of mucosal healing. Three clinical groups were identified according to the data obtained: endoscopic activity (calprotectin ≥ 170, mucosal healing (calprotectin ≤ 71 and uncertainty (71 > calprotectin < 170, with significant differences in endoscopic values (F = 26.407, p < 0.01. Clinical activity or remission modified the probabilities of presenting endoscopic activity (100% vs 89% or mucosal healing (75% vs 87% in the diagnostic scores generated. M2-PK was insufficiently accurate to determine scores. Conclusions: The highly accurate scores for fecal calprotectin provide a useful tool for interpreting the probabilities of presenting endoscopic activity or mucosal healing, and are valuable in the specific clinical context.

Theoretical models to predict the mechanical behavior of thick composite tubes

Directory of Open Access Journals (Sweden)

Volnei Tita

2012-02-01

Full Text Available This paper shows theoretical models (analytical formulations to predict the mechanical behavior of thick composite tubes and how some parameters can influence this behavior. Thus, firstly, it was developed the analytical formulations for a pressurized tube made of composite material with a single thick ply and only one lamination angle. For this case, the stress distribution and the displacement fields are investigated as function of different lamination angles and reinforcement volume fractions. The results obtained by the theoretical model are physic consistent and coherent with the literature information. After that, the previous formulations are extended in order to predict the mechanical behavior of a thick laminated tube. Both analytical formulations are implemented as a computational tool via Matlab code. The results obtained by the computational tool are compared to the finite element analyses, and the stress distribution is considered coherent. Moreover, the engineering computational tool is used to perform failure analysis, using different types of failure criteria, which identifies the damaged ply and the mode of failure.

Accurate Predictions of Mean Geomagnetic Dipole Excursion and Reversal Frequencies, Mean Paleomagnetic Field Intensity, and the Radius of Earth's Core Using McLeod's Rule

Science.gov (United States)

Voorhies, Coerte V.; Conrad, Joy

1996-01-01

The geomagnetic spatial power spectrum R(sub n)(r) is the mean square magnetic induction represented by degree n spherical harmonic coefficients of the internal scalar potential averaged over the geocentric sphere of radius r. McLeod's Rule for the magnetic field generated by Earth's core geodynamo says that the expected core surface power spectrum (R(sub nc)(c)) is inversely proportional to (2n + 1) for 1 less than n less than or equal to N(sub E). McLeod's Rule is verified by locating Earth's core with main field models of Magsat data; the estimated core radius of 3485 kn is close to the seismologic value for c of 3480 km. McLeod's Rule and similar forms are then calibrated with the model values of R(sub n) for 3 less than or = n less than or = 12. Extrapolation to the degree 1 dipole predicts the expectation value of Earth's dipole moment to be about 5.89 x 10(exp 22) Am(exp 2)rms (74.5% of the 1980 value) and the expected geomagnetic intensity to be about 35.6 (mu)T rms at Earth's surface. Archeo- and paleomagnetic field intensity data show these and related predictions to be reasonably accurate. The probability distribution chi(exp 2) with 2n+1 degrees of freedom is assigned to (2n + 1)R(sub nc)/(R(sub nc). Extending this to the dipole implies that an exceptionally weak absolute dipole moment (less than or = 20% of the 1980 value) will exist during 2.5% of geologic time. The mean duration for such major geomagnetic dipole power excursions, one quarter of which feature durable axial dipole reversal, is estimated from the modern dipole power time-scale and the statistical model of excursions. The resulting mean excursion duration of 2767 years forces us to predict an average of 9.04 excursions per million years, 2.26 axial dipole reversals per million years, and a mean reversal duration of 5533 years. Paleomagnetic data show these predictions to be quite accurate. McLeod's Rule led to accurate predictions of Earth's core radius, mean paleomagnetic field

Machine learning predictions of molecular properties: Accurate many-body potentials and nonlocality in chemical space

International Nuclear Information System (INIS)

Hansen, Katja; Biegler, Franziska; Ramakrishnan, Raghunathan; Pronobis, Wiktor; Lilienfeld, O. Anatole von; Müller, Klaus-Robert; Tkatchenko, Alexandre

2015-01-01

Simultaneously accurate and efficient prediction of molecular properties throughout chemical compound space is a critical ingredient toward rational compound design in chemical and pharmaceutical industries. Aiming toward this goal, we develop and apply a systematic hierarchy of efficient empirical methods to estimate atomization and total energies of molecules. These methods range from a simple sum over atoms, to addition of bond energies, to pairwise interatomic force fields, reaching to the more sophisticated machine learning approaches that are capable of describing collective interactions between many atoms or bonds. In the case of equilibrium molecular geometries, even simple pairwise force fields demonstrate prediction accuracy comparable to benchmark energies calculated using density functional theory with hybrid exchange-correlation functionals; however, accounting for the collective many-body interactions proves to be essential for approaching the 'holy grail' of chemical accuracy of 1 kcal/mol for both equilibrium and out-of-equilibrium geometries. This remarkable accuracy is achieved by a vectorized representation of molecules (so-called Bag of Bonds model) that exhibits strong nonlocality in chemical space. The same representation allows us to predict accurate electronic properties of molecules, such as their polarizability and molecular frontier orbital energies

Distinguishing prognostic and predictive biomarkers: An information theoretic approach.

Science.gov (United States)

Sechidis, Konstantinos; Papangelou, Konstantinos; Metcalfe, Paul D; Svensson, David; Weatherall, James; Brown, Gavin

2018-05-02

The identification of biomarkers to support decision-making is central to personalised medicine, in both clinical and research scenarios. The challenge can be seen in two halves: identifying predictive markers, which guide the development/use of tailored therapies; and identifying prognostic markers, which guide other aspects of care and clinical trial planning, i.e. prognostic markers can be considered as covariates for stratification. Mistakenly assuming a biomarker to be predictive, when it is in fact largely prognostic (and vice-versa) is highly undesirable, and can result in financial, ethical and personal consequences. We present a framework for data-driven ranking of biomarkers on their prognostic/predictive strength, using a novel information theoretic method. This approach provides a natural algebra to discuss and quantify the individual predictive and prognostic strength, in a self-consistent mathematical framework. Our contribution is a novel procedure, INFO+, which naturally distinguishes the prognostic vs predictive role of each biomarker and handles higher order interactions. In a comprehensive empirical evaluation INFO+ outperforms more complex methods, most notably when noise factors dominate, and biomarkers are likely to be falsely identified as predictive, when in fact they are just strongly prognostic. Furthermore, we show that our methods can be 1-3 orders of magnitude faster than competitors, making it useful for biomarker discovery in 'big data' scenarios. Finally, we apply our methods to identify predictive biomarkers on two real clinical trials, and introduce a new graphical representation that provides greater insight into the prognostic and predictive strength of each biomarker. R implementations of the suggested methods are available at https://github.com/sechidis. konstantinos.sechidis@manchester.ac.uk. Supplementary data are available at Bioinformatics online.

Information-Theoretic Properties of Auditory Sequences Dynamically Influence Expectation and Memory.

Science.gov (United States)

Agres, Kat; Abdallah, Samer; Pearce, Marcus

2018-01-01

A basic function of cognition is to detect regularities in sensory input to facilitate the prediction and recognition of future events. It has been proposed that these implicit expectations arise from an internal predictive coding model, based on knowledge acquired through processes such as statistical learning, but it is unclear how different types of statistical information affect listeners' memory for auditory stimuli. We used a combination of behavioral and computational methods to investigate memory for non-linguistic auditory sequences. Participants repeatedly heard tone sequences varying systematically in their information-theoretic properties. Expectedness ratings of tones were collected during three listening sessions, and a recognition memory test was given after each session. Information-theoretic measures of sequential predictability significantly influenced listeners' expectedness ratings, and variations in these properties had a significant impact on memory performance. Predictable sequences yielded increasingly better memory performance with increasing exposure. Computational simulations using a probabilistic model of auditory expectation suggest that listeners dynamically formed a new, and increasingly accurate, implicit cognitive model of the information-theoretic structure of the sequences throughout the experimental session. Copyright © 2017 Cognitive Science Society, Inc.

Physics of mind: Experimental confirmations of theoretical predictions.

Science.gov (United States)

Schoeller, Félix; Perlovsky, Leonid; Arseniev, Dmitry

2018-02-02

What is common among Newtonian mechanics, statistical physics, thermodynamics, quantum physics, the theory of relativity, astrophysics and the theory of superstrings? All these areas of physics have in common a methodology, which is discussed in the first few lines of the review. Is a physics of the mind possible? Is it possible to describe how a mind adapts in real time to changes in the physical world through a theory based on a few basic laws? From perception and elementary cognition to emotions and abstract ideas allowing high-level cognition and executive functioning, at nearly all levels of study, the mind shows variability and uncertainties. Is it possible to turn psychology and neuroscience into so-called "hard" sciences? This review discusses several established first principles for the description of mind and their mathematical formulations. A mathematical model of mind is derived from these principles. This model includes mechanisms of instincts, emotions, behavior, cognition, concepts, language, intuitions, and imagination. We clarify fundamental notions such as the opposition between the conscious and the unconscious, the knowledge instinct and aesthetic emotions, as well as humans' universal abilities for symbols and meaning. In particular, the review discusses in length evolutionary and cognitive functions of aesthetic emotions and musical emotions. Several theoretical predictions are derived from the model, some of which have been experimentally confirmed. These empirical results are summarized and we introduce new theoretical developments. Several unsolved theoretical problems are proposed, as well as new experimental challenges for future research. Copyright © 2017. Published by Elsevier B.V.

DisoMCS: Accurately Predicting Protein Intrinsically Disordered Regions Using a Multi-Class Conservative Score Approach.

Directory of Open Access Journals (Sweden)

Zhiheng Wang

Full Text Available The precise prediction of protein intrinsically disordered regions, which play a crucial role in biological procedures, is a necessary prerequisite to further the understanding of the principles and mechanisms of protein function. Here, we propose a novel predictor, DisoMCS, which is a more accurate predictor of protein intrinsically disordered regions. The DisoMCS bases on an original multi-class conservative score (MCS obtained by sequence-order/disorder alignment. Initially, near-disorder regions are defined on fragments located at both the terminus of an ordered region connecting a disordered region. Then the multi-class conservative score is generated by sequence alignment against a known structure database and represented as order, near-disorder and disorder conservative scores. The MCS of each amino acid has three elements: order, near-disorder and disorder profiles. Finally, the MCS is exploited as features to identify disordered regions in sequences. DisoMCS utilizes a non-redundant data set as the training set, MCS and predicted secondary structure as features, and a conditional random field as the classification algorithm. In predicted near-disorder regions a residue is determined as an order or a disorder according to the optimized decision threshold. DisoMCS was evaluated by cross-validation, large-scale prediction, independent tests and CASP (Critical Assessment of Techniques for Protein Structure Prediction tests. All results confirmed that DisoMCS was very competitive in terms of accuracy of prediction when compared with well-established publicly available disordered region predictors. It also indicated our approach was more accurate when a query has higher homologous with the knowledge database.The DisoMCS is available at http://cal.tongji.edu.cn/disorder/.

Information-theoretic model selection for optimal prediction of stochastic dynamical systems from data

Science.gov (United States)

Darmon, David

2018-03-01

In the absence of mechanistic or phenomenological models of real-world systems, data-driven models become necessary. The discovery of various embedding theorems in the 1980s and 1990s motivated a powerful set of tools for analyzing deterministic dynamical systems via delay-coordinate embeddings of observations of their component states. However, in many branches of science, the condition of operational determinism is not satisfied, and stochastic models must be brought to bear. For such stochastic models, the tool set developed for delay-coordinate embedding is no longer appropriate, and a new toolkit must be developed. We present an information-theoretic criterion, the negative log-predictive likelihood, for selecting the embedding dimension for a predictively optimal data-driven model of a stochastic dynamical system. We develop a nonparametric estimator for the negative log-predictive likelihood and compare its performance to a recently proposed criterion based on active information storage. Finally, we show how the output of the model selection procedure can be used to compare candidate predictors for a stochastic system to an information-theoretic lower bound.

Simple Mathematical Models Do Not Accurately Predict Early SIV Dynamics

Directory of Open Access Journals (Sweden)

Cecilia Noecker

2015-03-01

Full Text Available Upon infection of a new host, human immunodeficiency virus (HIV replicates in the mucosal tissues and is generally undetectable in circulation for 1–2 weeks post-infection. Several interventions against HIV including vaccines and antiretroviral prophylaxis target virus replication at this earliest stage of infection. Mathematical models have been used to understand how HIV spreads from mucosal tissues systemically and what impact vaccination and/or antiretroviral prophylaxis has on viral eradication. Because predictions of such models have been rarely compared to experimental data, it remains unclear which processes included in these models are critical for predicting early HIV dynamics. Here we modified the “standard” mathematical model of HIV infection to include two populations of infected cells: cells that are actively producing the virus and cells that are transitioning into virus production mode. We evaluated the effects of several poorly known parameters on infection outcomes in this model and compared model predictions to experimental data on infection of non-human primates with variable doses of simian immunodifficiency virus (SIV. First, we found that the mode of virus production by infected cells (budding vs. bursting has a minimal impact on the early virus dynamics for a wide range of model parameters, as long as the parameters are constrained to provide the observed rate of SIV load increase in the blood of infected animals. Interestingly and in contrast with previous results, we found that the bursting mode of virus production generally results in a higher probability of viral extinction than the budding mode of virus production. Second, this mathematical model was not able to accurately describe the change in experimentally determined probability of host infection with increasing viral doses. Third and finally, the model was also unable to accurately explain the decline in the time to virus detection with increasing viral

Improving medical decisions for incapacitated persons: does focusing on "accurate predictions" lead to an inaccurate picture?

Science.gov (United States)

Kim, Scott Y H

2014-04-01

The Patient Preference Predictor (PPP) proposal places a high priority on the accuracy of predicting patients' preferences and finds the performance of surrogates inadequate. However, the quest to develop a highly accurate, individualized statistical model has significant obstacles. First, it will be impossible to validate the PPP beyond the limit imposed by 60%-80% reliability of people's preferences for future medical decisions--a figure no better than the known average accuracy of surrogates. Second, evidence supports the view that a sizable minority of persons may not even have preferences to predict. Third, many, perhaps most, people express their autonomy just as much by entrusting their loved ones to exercise their judgment than by desiring to specifically control future decisions. Surrogate decision making faces none of these issues and, in fact, it may be more efficient, accurate, and authoritative than is commonly assumed.

The MIDAS touch for Accurately Predicting the Stress-Strain Behavior of Tantalum

Energy Technology Data Exchange (ETDEWEB)

Jorgensen, S. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

2016-03-02

Testing the behavior of metals in extreme environments is not always feasible, so material scientists use models to try and predict the behavior. To achieve accurate results it is necessary to use the appropriate model and material-specific parameters. This research evaluated the performance of six material models available in the MIDAS database [1] to determine at which temperatures and strain-rates they perform best, and to determine to which experimental data their parameters were optimized. Additionally, parameters were optimized for the Johnson-Cook model using experimental data from Lassila et al [2].

Desublimation process: verification and applications of a theoretical model

International Nuclear Information System (INIS)

Eby, R.S.

1979-01-01

A theoretical model simulating the simultaneous heat and mass transfer which takes place during the desublimation of a gas to a solid is presented. Desublimer column loading profiles to experimentally verify the model were obtained using a gamma scintillation technique. The data indicate that, if the physical parameters of the desublimed frost material are known, the model can accurately predict the desublimation phenomenon. The usefulness of the model in different engineering applications is also addressed

A highly accurate predictive-adaptive method for lithium-ion battery remaining discharge energy prediction in electric vehicle applications

International Nuclear Information System (INIS)

Liu, Guangming; Ouyang, Minggao; Lu, Languang; Li, Jianqiu; Hua, Jianfeng

2015-01-01

Highlights: • An energy prediction (EP) method is introduced for battery E RDE determination. • EP determines E RDE through coupled prediction of future states, parameters, and output. • The PAEP combines parameter adaptation and prediction to update model parameters. • The PAEP provides improved E RDE accuracy compared with DC and other EP methods. - Abstract: In order to estimate the remaining driving range (RDR) in electric vehicles, the remaining discharge energy (E RDE ) of the applied battery system needs to be precisely predicted. Strongly affected by the load profiles, the available E RDE varies largely in real-world applications and requires specific determination. However, the commonly-used direct calculation (DC) method might result in certain energy prediction errors by relating the E RDE directly to the current state of charge (SOC). To enhance the E RDE accuracy, this paper presents a battery energy prediction (EP) method based on the predictive control theory, in which a coupled prediction of future battery state variation, battery model parameter change, and voltage response, is implemented on the E RDE prediction horizon, and the E RDE is subsequently accumulated and real-timely optimized. Three EP approaches with different model parameter updating routes are introduced, and the predictive-adaptive energy prediction (PAEP) method combining the real-time parameter identification and the future parameter prediction offers the best potential. Based on a large-format lithium-ion battery, the performance of different E RDE calculation methods is compared under various dynamic profiles. Results imply that the EP methods provide much better accuracy than the traditional DC method, and the PAEP could reduce the E RDE error by more than 90% and guarantee the relative energy prediction error under 2%, proving as a proper choice in online E RDE prediction. The correlation of SOC estimation and E RDE calculation is then discussed to illustrate the

Do dual-route models accurately predict reading and spelling performance in individuals with acquired alexia and agraphia?

Science.gov (United States)

Rapcsak, Steven Z; Henry, Maya L; Teague, Sommer L; Carnahan, Susan D; Beeson, Pélagie M

2007-06-18

Coltheart and co-workers [Castles, A., Bates, T. C., & Coltheart, M. (2006). John Marshall and the developmental dyslexias. Aphasiology, 20, 871-892; Coltheart, M., Rastle, K., Perry, C., Langdon, R., & Ziegler, J. (2001). DRC: A dual route cascaded model of visual word recognition and reading aloud. Psychological Review, 108, 204-256] have demonstrated that an equation derived from dual-route theory accurately predicts reading performance in young normal readers and in children with reading impairment due to developmental dyslexia or stroke. In this paper, we present evidence that the dual-route equation and a related multiple regression model also accurately predict both reading and spelling performance in adult neurological patients with acquired alexia and agraphia. These findings provide empirical support for dual-route theories of written language processing.

Theoretical predictions for side-chain liquid-crystal polymers and comparison to experiment

International Nuclear Information System (INIS)

Dowell, F.

1988-01-01

This paper presents results from a new unique microscopic molecular theory for side-chain liquid-crystalline polymers (LCPs) in the nematic (N) and multiple smectic-A (SA) LC phases and the isotropic (I) liquid phase. There are no ad hoc or arbitrarily adjustable parameters in this theory. The agreement between the theoretical and experimental values for various properties (including transition temperatures and quadratic characteristic radii) is very good (relative deviations between 0% and less than 6.2%). The theoretical results also show--for the first time--that the N and I phases for these LCPs involve the packing of plate-like sections of backbones and side chains and that the local bilayer SA phase involves packing of side-chains within a plate-like section. This type of packing is predicted to be typical for side-chain LCPs. This theory can predict--for the first time--whether the side chains of a molecule pack on the same or alternating opposite sides of the backbone and whether side chains on different molecules interdigitate (overlap) with each other. 13 refs., 1 fig., 4 tabs

Prediction of the theoretical capacity of non-aqueous lithium-air batteries

International Nuclear Information System (INIS)

Tan, Peng; Wei, Zhaohuan; Shyy, W.; Zhao, T.S.

2013-01-01

Highlights: • The theoretical capacity of non-aqueous lithium-air batteries is predicted. • Key battery design parameters are defined and considered. • The theoretical battery capacity is about 10% of the lithium capacity. • The battery mass and volume changes after discharge are also studied. - Abstract: In attempt to realistically assess the high-capacity feature of emerging lithium-air batteries, a model is developed for predicting the theoretical capacity of non-aqueous lithium-air batteries. Unlike previous models that were formulated by assuming that the active materials and electrolyte are perfectly balanced according to the electrochemical reaction, the present model takes account of the fraction of the reaction products (Li 2 O 2 and Li 2 O), the utilization of the onboard lithium metal, the utilization of the void volume of the porous cathode, and the onboard excess electrolyte. Results show that the gravimetric capacity increases from 1033 to 1334 mA h/g when the reaction product varies from pure Li 2 O 2 to pure Li 2 O. It is further demonstrated that the capacity declines drastically from 1080 to 307 mA h/g when the case of full utilization of the onboard lithium is altered to that only 10% of the metal is utilized. Similarly, the capacity declines from 1080 to 144 mA h/g when the case of full occupation of the cathode void volume by the reaction products is varied to that only 10% of the void volume is occupied. In general, the theoretical gravimetric capacity of typical non-aqueous lithium-air batteries falls in the range of 380–450 mA h/g, which is about 10–12% of the gravimetric capacity calculated based on the energy density of the lithium metal. The present model also facilitates the study of the effects of different parameters on the mass and volume change of non-aqueous lithium-air batteries

Theoretical Study on the Flow of Refilling Stage in a Safety Injection Tank

Energy Technology Data Exchange (ETDEWEB)

Park, Jun Sang [Halla Univ. Daejeon (Korea, Republic of)

2017-10-15

In this study, a theoretical analysis was performed to the flow of refilling stage in a safety injection tank, which is the core cooling system of nuclear power plant in an emergency. A theoretical model was proposed with a nonlinear governing equation defining on the flow of the refilling process of the coolant. Utilizing the Taylor-series expansion, the 1st - order approximation flow equation was obtained, along with its analytic solution of closed type, which could predict accurately the variations of free surface height and flow rate of the coolant. The availability of theoretical result was confirmed by comparing with previous experimental results.

ILT based defect simulation of inspection images accurately predicts mask defect printability on wafer

Science.gov (United States)

Deep, Prakash; Paninjath, Sankaranarayanan; Pereira, Mark; Buck, Peter

2016-05-01

At advanced technology nodes mask complexity has been increased because of large-scale use of resolution enhancement technologies (RET) which includes Optical Proximity Correction (OPC), Inverse Lithography Technology (ILT) and Source Mask Optimization (SMO). The number of defects detected during inspection of such mask increased drastically and differentiation of critical and non-critical defects are more challenging, complex and time consuming. Because of significant defectivity of EUVL masks and non-availability of actinic inspection, it is important and also challenging to predict the criticality of defects for printability on wafer. This is one of the significant barriers for the adoption of EUVL for semiconductor manufacturing. Techniques to decide criticality of defects from images captured using non actinic inspection images is desired till actinic inspection is not available. High resolution inspection of photomask images detects many defects which are used for process and mask qualification. Repairing all defects is not practical and probably not required, however it's imperative to know which defects are severe enough to impact wafer before repair. Additionally, wafer printability check is always desired after repairing a defect. AIMSTM review is the industry standard for this, however doing AIMSTM review for all defects is expensive and very time consuming. Fast, accurate and an economical mechanism is desired which can predict defect printability on wafer accurately and quickly from images captured using high resolution inspection machine. Predicting defect printability from such images is challenging due to the fact that the high resolution images do not correlate with actual mask contours. The challenge is increased due to use of different optical condition during inspection other than actual scanner condition, and defects found in such images do not have correlation with actual impact on wafer. Our automated defect simulation tool predicts

Prognostic breast cancer signature identified from 3D culture model accurately predicts clinical outcome across independent datasets

Energy Technology Data Exchange (ETDEWEB)

Martin, Katherine J.; Patrick, Denis R.; Bissell, Mina J.; Fournier, Marcia V.

2008-10-20

One of the major tenets in breast cancer research is that early detection is vital for patient survival by increasing treatment options. To that end, we have previously used a novel unsupervised approach to identify a set of genes whose expression predicts prognosis of breast cancer patients. The predictive genes were selected in a well-defined three dimensional (3D) cell culture model of non-malignant human mammary epithelial cell morphogenesis as down-regulated during breast epithelial cell acinar formation and cell cycle arrest. Here we examine the ability of this gene signature (3D-signature) to predict prognosis in three independent breast cancer microarray datasets having 295, 286, and 118 samples, respectively. Our results show that the 3D-signature accurately predicts prognosis in three unrelated patient datasets. At 10 years, the probability of positive outcome was 52, 51, and 47 percent in the group with a poor-prognosis signature and 91, 75, and 71 percent in the group with a good-prognosis signature for the three datasets, respectively (Kaplan-Meier survival analysis, p<0.05). Hazard ratios for poor outcome were 5.5 (95% CI 3.0 to 12.2, p<0.0001), 2.4 (95% CI 1.6 to 3.6, p<0.0001) and 1.9 (95% CI 1.1 to 3.2, p = 0.016) and remained significant for the two larger datasets when corrected for estrogen receptor (ER) status. Hence the 3D-signature accurately predicts breast cancer outcome in both ER-positive and ER-negative tumors, though individual genes differed in their prognostic ability in the two subtypes. Genes that were prognostic in ER+ patients are AURKA, CEP55, RRM2, EPHA2, FGFBP1, and VRK1, while genes prognostic in ER patients include ACTB, FOXM1 and SERPINE2 (Kaplan-Meier p<0.05). Multivariable Cox regression analysis in the largest dataset showed that the 3D-signature was a strong independent factor in predicting breast cancer outcome. The 3D-signature accurately predicts breast cancer outcome across multiple datasets and holds prognostic

Theoretical model for cavitation erosion prediction in centrifugal pump impeller

International Nuclear Information System (INIS)

Rayan, M.A.; Mahgob, M.M.; Mostafa, N.H.

1990-01-01

Cavitation is known to have great effects on pump hydraulic and mechanical characteristics. These effects are mainly described by deviation in pump performance, increasing vibration and noise level as well as erosion of blade and casing materials. In the present work, only the hydrodynamic aspect of cavitation was considered. The efforts were directed toward the study of cavitation inception, cavity mechanics and material erosion in order to clarify the macrohydrodynamic aspects of cavitation erosive wear in real machines. As a result of this study, it was found that cavitation damage can be predicted from model data. The obtained theoretical results show good agreement with the experimental results obtained in this investigation and with results of some other investigations. The application of the findings of this work will help the design engineer in predicting the erosion rate, according to the different operating conditions. (author)

On the problem of synthesis of superheavy nuclei. A short historical review on first theoretical predictions

International Nuclear Information System (INIS)

Kalinkin, B.N.; Gareev, F.A.

1999-01-01

It is shown that it is just Dubna that possesses the priority both in the recent synthesis of a superheavy nucleus with charge Z=114 (Flerov Laboratory of Nuclear Reactions, JINR) and in its theoretical prediction (Bogolyubov Laboratory of Theoretical Physics, JINR) made 33 years ago. Possible sizes of the 'island of stability' of superheavy nuclei are discussed

Accurate diffraction data integration by the EVAL15 profile prediction method : Application in chemical and biological crystallography

NARCIS (Netherlands)

Xian, X.

2009-01-01

Accurate integration of reflection intensities plays an essential role in structure determination of the crystallized compound. A new diffraction data integration method, EVAL15, is presented in this thesis. This method uses the principle of general impacts to predict ab inito three-dimensional

Combining structural modeling with ensemble machine learning to accurately predict protein fold stability and binding affinity effects upon mutation.

Directory of Open Access Journals (Sweden)

Niklas Berliner

Full Text Available Advances in sequencing have led to a rapid accumulation of mutations, some of which are associated with diseases. However, to draw mechanistic conclusions, a biochemical understanding of these mutations is necessary. For coding mutations, accurate prediction of significant changes in either the stability of proteins or their affinity to their binding partners is required. Traditional methods have used semi-empirical force fields, while newer methods employ machine learning of sequence and structural features. Here, we show how combining both of these approaches leads to a marked boost in accuracy. We introduce ELASPIC, a novel ensemble machine learning approach that is able to predict stability effects upon mutation in both, domain cores and domain-domain interfaces. We combine semi-empirical energy terms, sequence conservation, and a wide variety of molecular details with a Stochastic Gradient Boosting of Decision Trees (SGB-DT algorithm. The accuracy of our predictions surpasses existing methods by a considerable margin, achieving correlation coefficients of 0.77 for stability, and 0.75 for affinity predictions. Notably, we integrated homology modeling to enable proteome-wide prediction and show that accurate prediction on modeled structures is possible. Lastly, ELASPIC showed significant differences between various types of disease-associated mutations, as well as between disease and common neutral mutations. Unlike pure sequence-based prediction methods that try to predict phenotypic effects of mutations, our predictions unravel the molecular details governing the protein instability, and help us better understand the molecular causes of diseases.

Theoretical predictions for pp and panti p elastic scattering in the TeV energy domain

International Nuclear Information System (INIS)

Bourrely, C.; Martin, A.

1984-01-01

We present theoretical predictions on total cross-sections and elastic scattering in the TeV energy domain obtained from the present experimental situation at the ISR and the panti p Collider. (orig.)

Theoretical calculation of saturated absorption for multilevel atoms

International Nuclear Information System (INIS)

O'Kane, T.J.; Scholten, R.E.; Farrell, P.M.

1998-01-01

We present the first theoretical saturated absorption spectra for general multi-level atoms, using a model based on extensions of the optical Bloch equations, and using Monte Carlo averaging of the absorption of individual atoms with random trajectories through a standing wave. We are for the first time able to accurately predict the merging of hyperfine and cross-over resonances due to intensity dependent phenomena such as power broadening. Results for 20-level sodium and 24-level rubidium models are presented and compared to experiment, demonstrating excellent agreement

Theoretical Background for Predicting the Properties of Petroleum Fluids via Group Contribution Methods

Czech Academy of Sciences Publication Activity Database

Bogdanić, Grozdana; Pavlíček, Jan; Wichterle, Ivan

2012-01-01

Roč. 42, SI (2012), s. 1873-1878 E-ISSN 1877-7058. [International Congress of Chemical and Process Engineering CHISA 2012 and 15th Conference PRES 2012 /20./. Prague, 25.08.2012-29.08.2012] Institutional support: RVO:67985858 Keywords : petroleum fluids * prediction * physico-chemical properties Subject RIV: CF - Physical ; Theoretical Chemistry

Theoretical Predictions of Cross-Sections of the Super-Heavy Elements

Science.gov (United States)

Bouriquet, B.; Kosenko, G.; Abe, Y.

The evaluation of the residue cross-sections of reactionssynthesising superheavy elements has been achieved by the combination of the two-step model for fusion and the evaporation code (KEWPIE) for survival probability. The theoretical scheme of those calculations is presented, and some encouraging results are given, together with some difficulties. With this approach, the measured excitation functions of the 1n reactions producing elements with Z=108, 110, 111 and 112 are well reproduced. Thus, the model has been used to predict the cross-sections of the reactions leading to the formation of the elements with Z=113 and Z=114.

Theoretical predictions of cross-sections of the super-heavy elements

International Nuclear Information System (INIS)

Bouriquet, B.; Abe, Y.; Kosenko, G.

2004-01-01

The evaluation of the residue cross-sections of reactions synthesising superheavy elements has been achieved by the combination of the two-step model for fusion and the evaporation code (KEWPIE) for survival probability. The theoretical scheme of those calculations is presented, and some encouraging results are given, together with some difficulties. With this approach, the measured excitation functions of the 1n reactions producing elements with Z = 108, 110, 111 and 112 are well reproduced. Thus, the model has been used to predict the cross-sections of the reactions leading to the formation of the elements with Z = 113 and Z = 114. (author)

Theoretical prediction of thermodynamic properties of tritiated beryllium molecules and application to ITER source term

Energy Technology Data Exchange (ETDEWEB)

Virot, F., E-mail: francois.virot@irsn.fr; Barrachin, M.; Souvi, S.; Cantrel, L.

2014-10-15

Highlights: • Standard enthalpies of formation of BeH, BeH{sub 2}, BeOH, Be(OH){sub 2} have been calculated. • The impact of hydrogen isotopy on thermodynamic properties has been shown. • Speciation in the vacuum vessel shows that the main tritiated species is tritiated steam. • Beryllium hydroxide and hydride could exist during an accidental event. - Abstract: By quantum chemistry calculations, we have evaluated the standard enthalpies of formation of some gaseous species of the Be-O-H chemical system: BeH, BeH{sub 2}, BeOH, Be(OH){sub 2} for which the values in the referenced thermodynamic databases (NIST-JANAF [1] or COACH [2]) were, due to the lack of experimental data, estimated or reported with a large uncertainty. Comparison between post-HF, DFT approaches and available experimental data allows validation of the ability of an accurate exchange-correlation functional, VSXC, to predict the thermo-chemical properties of the beryllium species of interest. Deviation of enthalpy of formation induced by changes in hydrogen isotopy has been also calculated. From these new theoretically determinated data, we have calculated the chemical speciation in conditions simulating an accident of water ingress in the vacuum vessel of ITER.

Theoretical predictions of the lateral spreading of implanted ions

International Nuclear Information System (INIS)

Ashworth, D.G.; Oven, R.

1986-01-01

The theoretical model and computer program (AAMPITS-3D) of Ashworth and co-workers for the calculation of three-dimensional distributions of implanted ions in multi-element amorphous targets are extended to show that the lateral rest distribution is gaussian in a form with a lateral standard deviation (lateral-spread function) which is a function of depth beneath the target surface. A method is given whereby this function may be accurately determined from a knowledge of the projected range and chord range rest distribution functions. Examples of the lateral-spread function are given for boron, phosphorus and arsenic ions implanted into silicon and a detailed description is given of how the lateral-spread function may be used in conjunction with the projected range rest distribution function to provide a fully three-dimensional rest distribution of ions implanted into amorphous targets. Examples of normalised single ion isodensity contours computed from AMPITS-3D are compared with those obtained using the previous assumption of a lateral standard deviation which was independent of distance beneath the target surface. (author)

Quasi-closed phase forward-backward linear prediction analysis of speech for accurate formant detection and estimation.

Science.gov (United States)

Gowda, Dhananjaya; Airaksinen, Manu; Alku, Paavo

2017-09-01

Recently, a quasi-closed phase (QCP) analysis of speech signals for accurate glottal inverse filtering was proposed. However, the QCP analysis which belongs to the family of temporally weighted linear prediction (WLP) methods uses the conventional forward type of sample prediction. This may not be the best choice especially in computing WLP models with a hard-limiting weighting function. A sample selective minimization of the prediction error in WLP reduces the effective number of samples available within a given window frame. To counter this problem, a modified quasi-closed phase forward-backward (QCP-FB) analysis is proposed, wherein each sample is predicted based on its past as well as future samples thereby utilizing the available number of samples more effectively. Formant detection and estimation experiments on synthetic vowels generated using a physical modeling approach as well as natural speech utterances show that the proposed QCP-FB method yields statistically significant improvements over the conventional linear prediction and QCP methods.

An accurate model for numerical prediction of piezoelectric energy harvesting from fluid structure interaction problems

International Nuclear Information System (INIS)

Amini, Y; Emdad, H; Farid, M

2014-01-01

Piezoelectric energy harvesting (PEH) from ambient energy sources, particularly vibrations, has attracted considerable interest throughout the last decade. Since fluid flow has a high energy density, it is one of the best candidates for PEH. Indeed, a piezoelectric energy harvesting process from the fluid flow takes the form of natural three-way coupling of the turbulent fluid flow, the electromechanical effect of the piezoelectric material and the electrical circuit. There are some experimental and numerical studies about piezoelectric energy harvesting from fluid flow in literatures. Nevertheless, accurate modeling for predicting characteristics of this three-way coupling has not yet been developed. In the present study, accurate modeling for this triple coupling is developed and validated by experimental results. A new code based on this modeling in an openFOAM platform is developed. (paper)

An Accurate Estimate of the Free Energy and Phase Diagram of All-DNA Bulk Fluids

Directory of Open Access Journals (Sweden)

Emanuele Locatelli

2018-04-01

Full Text Available We present a numerical study in which large-scale bulk simulations of self-assembled DNA constructs have been carried out with a realistic coarse-grained model. The investigation aims at obtaining a precise, albeit numerically demanding, estimate of the free energy for such systems. We then, in turn, use these accurate results to validate a recently proposed theoretical approach that builds on a liquid-state theory, the Wertheim theory, to compute the phase diagram of all-DNA fluids. This hybrid theoretical/numerical approach, based on the lowest-order virial expansion and on a nearest-neighbor DNA model, can provide, in an undemanding way, a parameter-free thermodynamic description of DNA associating fluids that is in semi-quantitative agreement with experiments. We show that the predictions of the scheme are as accurate as those obtained with more sophisticated methods. We also demonstrate the flexibility of the approach by incorporating non-trivial additional contributions that go beyond the nearest-neighbor model to compute the DNA hybridization free energy.

Theoretical prediction of crystallization kinetics of a supercooled Lennard-Jones fluid

Science.gov (United States)

Gunawardana, K. G. S. H.; Song, Xueyu

2018-05-01

The first order curvature correction to the crystal-liquid interfacial free energy is calculated using a theoretical model based on the interfacial excess thermodynamic properties. The correction parameter (δ), which is analogous to the Tolman length at a liquid-vapor interface, is found to be 0.48 ± 0.05 for a Lennard-Jones (LJ) fluid. We show that this curvature correction is crucial in predicting the nucleation barrier when the size of the crystal nucleus is small. The thermodynamic driving force (Δμ) corresponding to available simulated nucleation conditions is also calculated by combining the simulated data with a classical density functional theory. In this paper, we show that the classical nucleation theory is capable of predicting the nucleation barrier with excellent agreement to the simulated results when the curvature correction to the interfacial free energy is accounted for.

Predictive power of theoretical modelling of the nuclear mean field: examples of improving predictive capacities

Science.gov (United States)

Dedes, I.; Dudek, J.

2018-03-01

We examine the effects of the parametric correlations on the predictive capacities of the theoretical modelling keeping in mind the nuclear structure applications. The main purpose of this work is to illustrate the method of establishing the presence and determining the form of parametric correlations within a model as well as an algorithm of elimination by substitution (see text) of parametric correlations. We examine the effects of the elimination of the parametric correlations on the stabilisation of the model predictions further and further away from the fitting zone. It follows that the choice of the physics case and the selection of the associated model are of secondary importance in this case. Under these circumstances we give priority to the relative simplicity of the underlying mathematical algorithm, provided the model is realistic. Following such criteria, we focus specifically on an important but relatively simple case of doubly magic spherical nuclei. To profit from the algorithmic simplicity we chose working with the phenomenological spherically symmetric Woods–Saxon mean-field. We employ two variants of the underlying Hamiltonian, the traditional one involving both the central and the spin orbit potential in the Woods–Saxon form and the more advanced version with the self-consistent density-dependent spin–orbit interaction. We compare the effects of eliminating of various types of correlations and discuss the improvement of the quality of predictions (‘predictive power’) under realistic parameter adjustment conditions.

Critical comparison of experimental data and theoretical predictions for N-d scattering below the breakup threshold

Energy Technology Data Exchange (ETDEWEB)

Kievsky, A. [Istituto Nazionale di Fisica Nucleare, Pisa (Italy); Rosati, S. [Istituto Nazionale di Fisica Nucleare, Pisa (Italy)]|[Pisa Univ. (Italy). Dipt. di Fisica; Tornow, W. [Duke Univ., Durham, NC (United States). Dept. of Physics; Viviani, M. [Istituto Nazionale di Fisica Nucleare, Pisa (Italy)

1996-09-30

The theoretical approaches for studying N-d processes using realistic, semi-phenomenological NN potentials have matured considerably during the last few years. Accurate calculations of scattering observables are now feasible. Recently, high-quality measurements of N-d scattering at energies below the deuteron breakup threshold became available. Therefore, a detailed comparison between theory and experimental data can now be performed. In this paper the various sets of experimental data for the N-d differential cross section, and the vector and tensor analyzing powers are examined in a critical way in the incident nucleon energy range from 1 to 3 MeV. In order to identify possible inadequacies of the interaction models adopted, phase-shift analyses were performed and compared to the theoretical parameters. (orig.).

Review of prediction for thermal contact resistance

Institute of Scientific and Technical Information of China (English)

无

2010-01-01

Theoretical prediction research on thermal contact resistance is reviewed in this paper. In general, modeling or simulating the thermal contact resistance involves several aspects, including the descriptions of surface topography, the analysis of micro mechanical deformation, and the thermal models. Some key problems are proposed for accurately predicting the thermal resistance of two solid contact surfaces. We provide a perspective on further promising research, which would be beneficial to understanding mechanisms and engineering applications of the thermal contact resistance in heat transport phenomena.

Pseudoracemic amino acid complexes: blind predictions for flexible two-component crystals.

Science.gov (United States)

Görbitz, Carl Henrik; Dalhus, Bjørn; Day, Graeme M

2010-08-14

Ab initio prediction of the crystal packing in complexes between two flexible molecules is a particularly challenging computational chemistry problem. In this work we present results of single crystal structure determinations as well as theoretical predictions for three 1 ratio 1 complexes between hydrophobic l- and d-amino acids (pseudoracemates), known from previous crystallographic work to form structures with one of two alternative hydrogen bonding arrangements. These are accurately reproduced in the theoretical predictions together with a series of patterns that have never been observed experimentally. In this bewildering forest of potential polymorphs, hydrogen bonding arrangements and molecular conformations, the theoretical predictions succeeded, for all three complexes, in finding the correct hydrogen bonding pattern. For two of the complexes, the calculations also reproduce the exact space group and side chain orientations in the best ranked predicted structure. This includes one complex for which the observed crystal packing clearly contradicted previous experience based on experimental data for a substantial number of related amino acid complexes. The results highlight the significant recent advances that have been made in computational methods for crystal structure prediction.

Highly accurate prediction of food challenge outcome using routinely available clinical data.

Science.gov (United States)

DunnGalvin, Audrey; Daly, Deirdre; Cullinane, Claire; Stenke, Emily; Keeton, Diane; Erlewyn-Lajeunesse, Mich; Roberts, Graham C; Lucas, Jane; Hourihane, Jonathan O'B

2011-03-01

Serum specific IgE or skin prick tests are less useful at levels below accepted decision points. We sought to develop and validate a model to predict food challenge outcome by using routinely collected data in a diverse sample of children considered suitable for food challenge. The proto-algorithm was generated by using a limited data set from 1 service (phase 1). We retrospectively applied, evaluated, and modified the initial model by using an extended data set in another center (phase 2). Finally, we prospectively validated the model in a blind study in a further group of children undergoing food challenge for peanut, milk, or egg in the second center (phase 3). Allergen-specific models were developed for peanut, egg, and milk. Phase 1 (N = 429) identified 5 clinical factors associated with diagnosis of food allergy by food challenge. In phase 2 (N = 289), we examined the predictive ability of 6 clinical factors: skin prick test, serum specific IgE, total IgE minus serum specific IgE, symptoms, sex, and age. In phase 3 (N = 70), 97% of cases were accurately predicted as positive and 94% as negative. Our model showed an advantage in clinical prediction compared with serum specific IgE only, skin prick test only, and serum specific IgE and skin prick test (92% accuracy vs 57%, and 81%, respectively). Our findings have implications for the improved delivery of food allergy-related health care, enhanced food allergy-related quality of life, and economized use of health service resources by decreasing the number of food challenges performed. Copyright © 2011 American Academy of Allergy, Asthma & Immunology. Published by Mosby, Inc. All rights reserved.

Actual and theoretical gas consumption in Dutch dwellings: What causes the differences?

International Nuclear Information System (INIS)

Majcen, Daša; Itard, Laure; Visscher, Henk

2013-01-01

Energy labels in buildings are awarded based on theoretical gas and electricity consumption based on dwelling's physical characteristics. Prior to this research, a large-scale study was conducted in The Netherlands comparing theoretical energy use with data on actual energy use revealing substantial discrepancies (Majcen et al., 2013). This study uses identical energy label data, supplemented with additional data sources in order to reveal how different parameters influence theoretical and actual consumptions gas and electricity. Analysis is conducted through descriptive statistics and regression analysis. Regression analysis explained far less of the variation in the actual consumption than in the theoretical and has shown that variables such as floor area, ownership type, salary and the value of the house, which predicted a high degree of change in actual gas consumption, were insignificant (ownership, salary, value) or had a minor impact on theoretical consumption (floor area). Since some possibly fundamental variables were unavailable for regression analysis, we also conducted a sensitivity study of theoretical gas consumption. It showed that average indoor temperature, ventilation rate and accuracy of U-value have a large influence on the theoretical gas consumption; whereas the number of occupants and internal heat load have a rather limited impact. - Highlights: • Floor area, ownership, salary and value predict the change in actual gas use well. • Mentioned variables are insignificant or have small impact on theoretical use. • Energy consumption of less energy efficient systems is overestimated. • Accurate model assumptions and inspections would reduce the discrepancies. • Big discrepancies stem from misassumption of temperature, heated floor area, U values

Delayed hydride cracking: theoretical model testing to predict cracking velocity

International Nuclear Information System (INIS)

Mieza, Juan I.; Vigna, Gustavo L.; Domizzi, Gladys

2009-01-01

Pressure tubes from Candu nuclear reactors as any other component manufactured with Zr alloys are prone to delayed hydride cracking. That is why it is important to be able to predict the cracking velocity during the component lifetime from parameters easy to be measured, such as: hydrogen concentration, mechanical and microstructural properties. Two of the theoretical models reported in literature to calculate the DHC velocity were chosen and combined, and using the appropriate variables allowed a comparison with experimental results of samples from Zr-2.5 Nb tubes with different mechanical and structural properties. In addition, velocities measured by other authors in irradiated materials could be reproduced using the model described above. (author)

Rolling force prediction for strip casting using theoretical model and artificial intelligence

Institute of Scientific and Technical Information of China (English)

CAO Guang-ming; LI Cheng-gang; ZHOU Guo-ping; LIU Zhen-yu; WU Di; WANG Guo-dong; LIU Xiang-hua

2010-01-01

Rolling force for strip casting of 1Cr17 ferritic stainless steel was predicted using theoretical model and artificial intelligence.Solution zone was classified into two parts by kiss point position during casting strip.Navier-Stokes equation in fluid mechanics and stream function were introduced to analyze the rheological property of liquid zone and mushy zone,and deduce the analytic equation of unit compression stress distribution.The traditional hot rolling model was still used in the solid zone.Neural networks based on feedforward training algorithm in Bayesian regularization were introduced to build model for kiss point position.The results show that calculation accuracy for verification data of 94.67% is in the range of+7.0%,which indicates that the predicting accuracy of this model is very high.

An Interpretable Machine Learning Model for Accurate Prediction of Sepsis in the ICU.

Science.gov (United States)

Nemati, Shamim; Holder, Andre; Razmi, Fereshteh; Stanley, Matthew D; Clifford, Gari D; Buchman, Timothy G

2018-04-01

Sepsis is among the leading causes of morbidity, mortality, and cost overruns in critically ill patients. Early intervention with antibiotics improves survival in septic patients. However, no clinically validated system exists for real-time prediction of sepsis onset. We aimed to develop and validate an Artificial Intelligence Sepsis Expert algorithm for early prediction of sepsis. Observational cohort study. Academic medical center from January 2013 to December 2015. Over 31,000 admissions to the ICUs at two Emory University hospitals (development cohort), in addition to over 52,000 ICU patients from the publicly available Medical Information Mart for Intensive Care-III ICU database (validation cohort). Patients who met the Third International Consensus Definitions for Sepsis (Sepsis-3) prior to or within 4 hours of their ICU admission were excluded, resulting in roughly 27,000 and 42,000 patients within our development and validation cohorts, respectively. None. High-resolution vital signs time series and electronic medical record data were extracted. A set of 65 features (variables) were calculated on hourly basis and passed to the Artificial Intelligence Sepsis Expert algorithm to predict onset of sepsis in the proceeding T hours (where T = 12, 8, 6, or 4). Artificial Intelligence Sepsis Expert was used to predict onset of sepsis in the proceeding T hours and to produce a list of the most significant contributing factors. For the 12-, 8-, 6-, and 4-hour ahead prediction of sepsis, Artificial Intelligence Sepsis Expert achieved area under the receiver operating characteristic in the range of 0.83-0.85. Performance of the Artificial Intelligence Sepsis Expert on the development and validation cohorts was indistinguishable. Using data available in the ICU in real-time, Artificial Intelligence Sepsis Expert can accurately predict the onset of sepsis in an ICU patient 4-12 hours prior to clinical recognition. A prospective study is necessary to determine the

Development and Validation of a Multidisciplinary Tool for Accurate and Efficient Rotorcraft Noise Prediction (MUTE)

Science.gov (United States)

Liu, Yi; Anusonti-Inthra, Phuriwat; Diskin, Boris

2011-01-01

A physics-based, systematically coupled, multidisciplinary prediction tool (MUTE) for rotorcraft noise was developed and validated with a wide range of flight configurations and conditions. MUTE is an aggregation of multidisciplinary computational tools that accurately and efficiently model the physics of the source of rotorcraft noise, and predict the noise at far-field observer locations. It uses systematic coupling approaches among multiple disciplines including Computational Fluid Dynamics (CFD), Computational Structural Dynamics (CSD), and high fidelity acoustics. Within MUTE, advanced high-order CFD tools are used around the rotor blade to predict the transonic flow (shock wave) effects, which generate the high-speed impulsive noise. Predictions of the blade-vortex interaction noise in low speed flight are also improved by using the Particle Vortex Transport Method (PVTM), which preserves the wake flow details required for blade/wake and fuselage/wake interactions. The accuracy of the source noise prediction is further improved by utilizing a coupling approach between CFD and CSD, so that the effects of key structural dynamics, elastic blade deformations, and trim solutions are correctly represented in the analysis. The blade loading information and/or the flow field parameters around the rotor blade predicted by the CFD/CSD coupling approach are used to predict the acoustic signatures at far-field observer locations with a high-fidelity noise propagation code (WOPWOP3). The predicted results from the MUTE tool for rotor blade aerodynamic loading and far-field acoustic signatures are compared and validated with a variation of experimental data sets, such as UH60-A data, DNW test data and HART II test data.

Probing the CuO planes with positrons in high Tc cuprates: theoretical predictions

International Nuclear Information System (INIS)

Barbiellini, B.; Jarlborg, T.; Massidda, S.; Peter, M.

1995-01-01

Positron annihilation spectroscopy is a useful tool to investigate the Fermi surface in high T c superconductors. To study the physics of the copper-oxygen subsystem that forms the Cu-O layers, it is important to provide theoretical predictions, on materials where there is a large overlap between the positron and the interesting Cu-O planes. We have performed first-principle electronic structure calculations obtained using the linear muffin-tin orbital and the full-potential linearized augmented plane wave methods. The positron charge distributions and their sensitivity to different potentials are calculated. Secondly, we have computed the annihilation rates and the electron-positron momentum density in order to give predictions of the Fermi surface signals. (orig.)

Theoretical predictions for alpha particle spectroscopic strengths

International Nuclear Information System (INIS)

Draayer, J.P.

1975-01-01

Multinucleon transfers induced in heavy-ion reactions of the type ( 6 Li,d) furnish a selective probe with which to study the interplay between rotational and clustering phenomena so characteristic of the structure of the light sd-shell nuclei. For these nuclei, theoretical predictions for inter-band as well as intra-band transfer strengths can be made using recently tabulated results for angular momentum dependent SU 3 inclusion R 3 relative spectroscopic strengths and angular momentum independent SU 6 inclusion SU 3 coefficients of fractional parentage. The pure SU 3 (oscillator)-SU 4 (supermultiplet) symmetry limit agrees well with results obtained using available eigenfunctions determined in large shell model calculations. In particular, the scalar nature of a transferred ''alpha''-cluster insures that the effect of spatial symmetry admixtures in the initial and final states of the target and residual nuclei are minimized. Sum rule quantities provide a measure of the probable effects of symmetry breaking. Strength variations within a band are expected; transfers to core excited states are often favored. Results extracted from exact finite range DWBA analyses of ( 6 Li,d) data on 16 , 18 O, 20 , 21 , 22 Ne, 24 , 25 Mg show some anomalies in our understanding of the structure and/or reaction mechanisms. (18 figures) (U.S.)

A New Approach for Accurate Prediction of Liquid Loading of Directional Gas Wells in Transition Flow or Turbulent Flow

Directory of Open Access Journals (Sweden)

Ruiqing Ming

2017-01-01

Full Text Available Current common models for calculating continuous liquid-carrying critical gas velocity are established based on vertical wells and laminar flow without considering the influence of deviation angle and Reynolds number on liquid-carrying. With the increase of the directional well in transition flow or turbulent flow, the current common models cannot accurately predict the critical gas velocity of these wells. So we built a new model to predict continuous liquid-carrying critical gas velocity for directional well in transition flow or turbulent flow. It is shown from sensitivity analysis that the correction coefficient is mainly influenced by Reynolds number and deviation angle. With the increase of Reynolds number, the critical liquid-carrying gas velocity increases first and then decreases. And with the increase of deviation angle, the critical liquid-carrying gas velocity gradually decreases. It is indicated from the case calculation analysis that the calculation error of this new model is less than 10%, where accuracy is much higher than those of current common models. It is demonstrated that the continuous liquid-carrying critical gas velocity of directional well in transition flow or turbulent flow can be predicted accurately by using this new model.

Accurate and dynamic predictive model for better prediction in medicine and healthcare.

Science.gov (United States)

Alanazi, H O; Abdullah, A H; Qureshi, K N; Ismail, A S

2018-05-01

Information and communication technologies (ICTs) have changed the trend into new integrated operations and methods in all fields of life. The health sector has also adopted new technologies to improve the systems and provide better services to customers. Predictive models in health care are also influenced from new technologies to predict the different disease outcomes. However, still, existing predictive models have suffered from some limitations in terms of predictive outcomes performance. In order to improve predictive model performance, this paper proposed a predictive model by classifying the disease predictions into different categories. To achieve this model performance, this paper uses traumatic brain injury (TBI) datasets. TBI is one of the serious diseases worldwide and needs more attention due to its seriousness and serious impacts on human life. The proposed predictive model improves the predictive performance of TBI. The TBI data set is developed and approved by neurologists to set its features. The experiment results show that the proposed model has achieved significant results including accuracy, sensitivity, and specificity.

Accurate prediction of severe allergic reactions by a small set of environmental parameters (NDVI, temperature).

Science.gov (United States)

Notas, George; Bariotakis, Michail; Kalogrias, Vaios; Andrianaki, Maria; Azariadis, Kalliopi; Kampouri, Errika; Theodoropoulou, Katerina; Lavrentaki, Katerina; Kastrinakis, Stelios; Kampa, Marilena; Agouridakis, Panagiotis; Pirintsos, Stergios; Castanas, Elias

2015-01-01

Severe allergic reactions of unknown etiology,necessitating a hospital visit, have an important impact in the life of affected individuals and impose a major economic burden to societies. The prediction of clinically severe allergic reactions would be of great importance, but current attempts have been limited by the lack of a well-founded applicable methodology and the wide spatiotemporal distribution of allergic reactions. The valid prediction of severe allergies (and especially those needing hospital treatment) in a region, could alert health authorities and implicated individuals to take appropriate preemptive measures. In the present report we have collecterd visits for serious allergic reactions of unknown etiology from two major hospitals in the island of Crete, for two distinct time periods (validation and test sets). We have used the Normalized Difference Vegetation Index (NDVI), a satellite-based, freely available measurement, which is an indicator of live green vegetation at a given geographic area, and a set of meteorological data to develop a model capable of describing and predicting severe allergic reaction frequency. Our analysis has retained NDVI and temperature as accurate identifiers and predictors of increased hospital severe allergic reactions visits. Our approach may contribute towards the development of satellite-based modules, for the prediction of severe allergic reactions in specific, well-defined geographical areas. It could also probably be used for the prediction of other environment related diseases and conditions.

A Machine Learned Classifier That Uses Gene Expression Data to Accurately Predict Estrogen Receptor Status

Science.gov (United States)

Bastani, Meysam; Vos, Larissa; Asgarian, Nasimeh; Deschenes, Jean; Graham, Kathryn; Mackey, John; Greiner, Russell

2013-01-01

Background Selecting the appropriate treatment for breast cancer requires accurately determining the estrogen receptor (ER) status of the tumor. However, the standard for determining this status, immunohistochemical analysis of formalin-fixed paraffin embedded samples, suffers from numerous technical and reproducibility issues. Assessment of ER-status based on RNA expression can provide more objective, quantitative and reproducible test results. Methods To learn a parsimonious RNA-based classifier of hormone receptor status, we applied a machine learning tool to a training dataset of gene expression microarray data obtained from 176 frozen breast tumors, whose ER-status was determined by applying ASCO-CAP guidelines to standardized immunohistochemical testing of formalin fixed tumor. Results This produced a three-gene classifier that can predict the ER-status of a novel tumor, with a cross-validation accuracy of 93.17±2.44%. When applied to an independent validation set and to four other public databases, some on different platforms, this classifier obtained over 90% accuracy in each. In addition, we found that this prediction rule separated the patients' recurrence-free survival curves with a hazard ratio lower than the one based on the IHC analysis of ER-status. Conclusions Our efficient and parsimonious classifier lends itself to high throughput, highly accurate and low-cost RNA-based assessments of ER-status, suitable for routine high-throughput clinical use. This analytic method provides a proof-of-principle that may be applicable to developing effective RNA-based tests for other biomarkers and conditions. PMID:24312637

Accurate bearing remaining useful life prediction based on Weibull distribution and artificial neural network

Science.gov (United States)

Ben Ali, Jaouher; Chebel-Morello, Brigitte; Saidi, Lotfi; Malinowski, Simon; Fnaiech, Farhat

2015-05-01

Accurate remaining useful life (RUL) prediction of critical assets is an important challenge in condition based maintenance to improve reliability and decrease machine's breakdown and maintenance's cost. Bearing is one of the most important components in industries which need to be monitored and the user should predict its RUL. The challenge of this study is to propose an original feature able to evaluate the health state of bearings and to estimate their RUL by Prognostics and Health Management (PHM) techniques. In this paper, the proposed method is based on the data-driven prognostic approach. The combination of Simplified Fuzzy Adaptive Resonance Theory Map (SFAM) neural network and Weibull distribution (WD) is explored. WD is used just in the training phase to fit measurement and to avoid areas of fluctuation in the time domain. SFAM training process is based on fitted measurements at present and previous inspection time points as input. However, the SFAM testing process is based on real measurements at present and previous inspections. Thanks to the fuzzy learning process, SFAM has an important ability and a good performance to learn nonlinear time series. As output, seven classes are defined; healthy bearing and six states for bearing degradation. In order to find the optimal RUL prediction, a smoothing phase is proposed in this paper. Experimental results show that the proposed method can reliably predict the RUL of rolling element bearings (REBs) based on vibration signals. The proposed prediction approach can be applied to prognostic other various mechanical assets.

Measuring solar reflectance - Part I: Defining a metric that accurately predicts solar heat gain

Energy Technology Data Exchange (ETDEWEB)

Levinson, Ronnen; Akbari, Hashem; Berdahl, Paul [Heat Island Group, Environmental Energy Technologies Division, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, CA 94720 (United States)

2010-09-15

Solar reflectance can vary with the spectral and angular distributions of incident sunlight, which in turn depend on surface orientation, solar position and atmospheric conditions. A widely used solar reflectance metric based on the ASTM Standard E891 beam-normal solar spectral irradiance underestimates the solar heat gain of a spectrally selective ''cool colored'' surface because this irradiance contains a greater fraction of near-infrared light than typically found in ordinary (unconcentrated) global sunlight. At mainland US latitudes, this metric R{sub E891BN} can underestimate the annual peak solar heat gain of a typical roof or pavement (slope {<=} 5:12 [23 ]) by as much as 89 W m{sup -2}, and underestimate its peak surface temperature by up to 5 K. Using R{sub E891BN} to characterize roofs in a building energy simulation can exaggerate the economic value N of annual cool roof net energy savings by as much as 23%. We define clear sky air mass one global horizontal (''AM1GH'') solar reflectance R{sub g,0}, a simple and easily measured property that more accurately predicts solar heat gain. R{sub g,0} predicts the annual peak solar heat gain of a roof or pavement to within 2 W m{sup -2}, and overestimates N by no more than 3%. R{sub g,0} is well suited to rating the solar reflectances of roofs, pavements and walls. We show in Part II that R{sub g,0} can be easily and accurately measured with a pyranometer, a solar spectrophotometer or version 6 of the Solar Spectrum Reflectometer. (author)

Measuring solar reflectance Part I: Defining a metric that accurately predicts solar heat gain

Energy Technology Data Exchange (ETDEWEB)

Levinson, Ronnen; Akbari, Hashem; Berdahl, Paul

2010-05-14

Solar reflectance can vary with the spectral and angular distributions of incident sunlight, which in turn depend on surface orientation, solar position and atmospheric conditions. A widely used solar reflectance metric based on the ASTM Standard E891 beam-normal solar spectral irradiance underestimates the solar heat gain of a spectrally selective 'cool colored' surface because this irradiance contains a greater fraction of near-infrared light than typically found in ordinary (unconcentrated) global sunlight. At mainland U.S. latitudes, this metric RE891BN can underestimate the annual peak solar heat gain of a typical roof or pavement (slope {le} 5:12 [23{sup o}]) by as much as 89 W m{sup -2}, and underestimate its peak surface temperature by up to 5 K. Using R{sub E891BN} to characterize roofs in a building energy simulation can exaggerate the economic value N of annual cool-roof net energy savings by as much as 23%. We define clear-sky air mass one global horizontal ('AM1GH') solar reflectance R{sub g,0}, a simple and easily measured property that more accurately predicts solar heat gain. R{sub g,0} predicts the annual peak solar heat gain of a roof or pavement to within 2 W m{sup -2}, and overestimates N by no more than 3%. R{sub g,0} is well suited to rating the solar reflectances of roofs, pavements and walls. We show in Part II that R{sub g,0} can be easily and accurately measured with a pyranometer, a solar spectrophotometer or version 6 of the Solar Spectrum Reflectometer.

Size matters. The width and location of a ureteral stone accurately predict the chance of spontaneous passage

Energy Technology Data Exchange (ETDEWEB)

Jendeberg, Johan; Geijer, Haakan; Alshamari, Muhammed; Liden, Mats [Oerebro University Hospital, Department of Radiology, Faculty of Medicine and Health, Oerebro (Sweden); Cierzniak, Bartosz [Oerebro University, Department of Surgery, Faculty of Medicine and Health, Oerebro (Sweden)

2017-11-15

To determine how to most accurately predict the chance of spontaneous passage of a ureteral stone using information in the diagnostic non-enhanced computed tomography (NECT) and to create predictive models with smaller stone size intervals than previously possible. Retrospectively 392 consecutive patients with ureteric stone on NECT were included. Three radiologists independently measured the stone size. Stone location, side, hydronephrosis, CRP, medical expulsion therapy (MET) and all follow-up radiology until stone expulsion or 26 weeks were recorded. Logistic regressions were performed with spontaneous stone passage in 4 weeks and 20 weeks as the dependent variable. The spontaneous passage rate in 20 weeks was 312 out of 392 stones, 98% in 0-2 mm, 98% in 3 mm, 81% in 4 mm, 65% in 5 mm, 33% in 6 mm and 9% in ≥6.5 mm wide stones. The stone size and location predicted spontaneous ureteric stone passage. The side and the grade of hydronephrosis only predicted stone passage in specific subgroups. Spontaneous passage of a ureteral stone can be predicted with high accuracy with the information available in the NECT. We present a prediction method based on stone size and location. (orig.)

Accurate x-ray spectroscopy

International Nuclear Information System (INIS)

Deslattes, R.D.

1987-01-01

Heavy ion accelerators are the most flexible and readily accessible sources of highly charged ions. These having only one or two remaining electrons have spectra whose accurate measurement is of considerable theoretical significance. Certain features of ion production by accelerators tend to limit the accuracy which can be realized in measurement of these spectra. This report aims to provide background about spectroscopic limitations and discuss how accelerator operations may be selected to permit attaining intrinsically limited data

Using the load-velocity relationship for 1RM prediction.

Science.gov (United States)

Jidovtseff, Boris; Harris, Nigel K; Crielaard, Jean-Michel; Cronin, John B

2011-01-01

The purpose of this study was to investigate the ability of the load-velocity relationship to accurately predict a bench press 1 repetition maximum (1RM). Data from 3 different bench press studies (n = 112) that incorporated both 1RM assessment and submaximal load-velocity profiling were analyzed. Individual regression analysis was performed to determine the theoretical load at zero velocity (LD0). Data from each of the 3 studies were analyzed separately and also presented as overall group mean. Thereafter, correlation analysis provided quantification of the relationships between 1RM and LD0. Practically perfect correlations (r = ∼0.95) were observed in our samples, confirming the ability of the load-velocity profile to accurately predict bench press 1RM.

Theoretical study of phase behaviour of DLVO model for lysozyme and γ-crystalline aqueous electrolyte solutions

Directory of Open Access Journals (Sweden)

R. Melnyk

2015-03-01

Full Text Available Mean spherical approximation (MSA, second-order Barker-Henderson (BH perturbation theory and thermodynamic perturbation theory (TPT for associating fluids in combination with BH perturbation theory are applied to the study of the structural properties and phase behaviour of the Derjaguin-Landau-Verwey-Overbeek (DLVO model of lysozyme and γ-cristalline aqueous electrolyte solutions. Predictions of the MSA for the structure factors are in good agreement with the corresponding computer simulation predictions. The agreement between theoretical results for the liquid-gas phase diagram and the corresponding results of the experiment and computer simulation is less satisfactory, with predictions of the combined BH-TPT approach being the most accurate.

An Extrapolation of a Radical Equation More Accurately Predicts Shelf Life of Frozen Biological Matrices.

Science.gov (United States)

De Vore, Karl W; Fatahi, Nadia M; Sass, John E

2016-08-01

Arrhenius modeling of analyte recovery at increased temperatures to predict long-term colder storage stability of biological raw materials, reagents, calibrators, and controls is standard practice in the diagnostics industry. Predicting subzero temperature stability using the same practice is frequently criticized but nevertheless heavily relied upon. We compared the ability to predict analyte recovery during frozen storage using 3 separate strategies: traditional accelerated studies with Arrhenius modeling, and extrapolation of recovery at 20% of shelf life using either ordinary least squares or a radical equation y = B1x(0.5) + B0. Computer simulations were performed to establish equivalence of statistical power to discern the expected changes during frozen storage or accelerated stress. This was followed by actual predictive and follow-up confirmatory testing of 12 chemistry and immunoassay analytes. Linear extrapolations tended to be the most conservative in the predicted percent recovery, reducing customer and patient risk. However, the majority of analytes followed a rate of change that slowed over time, which was fit best to a radical equation of the form y = B1x(0.5) + B0. Other evidence strongly suggested that the slowing of the rate was not due to higher-order kinetics, but to changes in the matrix during storage. Predicting shelf life of frozen products through extrapolation of early initial real-time storage analyte recovery should be considered the most accurate method. Although in this study the time required for a prediction was longer than a typical accelerated testing protocol, there are less potential sources of error, reduced costs, and a lower expenditure of resources. © 2016 American Association for Clinical Chemistry.

Comparisons Between Experimental and Semi-theoretical Cutting Forces of CCS Disc Cutters

Science.gov (United States)

Xia, Yimin; Guo, Ben; Tan, Qing; Zhang, Xuhui; Lan, Hao; Ji, Zhiyong

2018-05-01

This paper focuses on comparisons between the experimental and semi-theoretical forces of CCS disc cutters acting on different rocks. The experimental forces obtained from LCM tests were used to evaluate the prediction accuracy of a semi-theoretical CSM model. The results show that the CSM model reliably predicts the normal forces acting on red sandstone and granite, but underestimates the normal forces acting on marble. Some additional LCM test data from the literature were collected to further explore the ability of the CSM model to predict the normal forces acting on rocks of different strengths. The CSM model underestimates the normal forces acting on soft rocks, semi-hard rocks and hard rocks by approximately 38, 38 and 10%, respectively, but very accurately predicts those acting on very hard and extremely hard rocks. A calibration factor is introduced to modify the normal forces estimated by the CSM model. The overall trend of the calibration factor is characterized by an exponential decrease with increasing rock uniaxial compressive strength. The mean fitting ratios between the normal forces estimated by the modified CSM model and the experimental normal forces acting on soft rocks, semi-hard rocks and hard rocks are 1.076, 0.879 and 1.013, respectively. The results indicate that the prediction accuracy and the reliability of the CSM model have been improved.

Does the emergency surgery score accurately predict outcomes in emergent laparotomies?

Science.gov (United States)

Peponis, Thomas; Bohnen, Jordan D; Sangji, Naveen F; Nandan, Anirudh R; Han, Kelsey; Lee, Jarone; Yeh, D Dante; de Moya, Marc A; Velmahos, George C; Chang, David C; Kaafarani, Haytham M A

2017-08-01

The emergency surgery score is a mortality-risk calculator for emergency general operation patients. We sought to examine whether the emergency surgery score predicts 30-day morbidity and mortality in a high-risk group of patients undergoing emergent laparotomy. Using the 2011-2012 American College of Surgeons National Surgical Quality Improvement Program database, we identified all patients who underwent emergent laparotomy using (1) the American College of Surgeons National Surgical Quality Improvement Program definition of "emergent," and (2) all Current Procedural Terminology codes denoting a laparotomy, excluding aortic aneurysm rupture. Multivariable logistic regression analyses were performed to measure the correlation (c-statistic) between the emergency surgery score and (1) 30-day mortality, and (2) 30-day morbidity after emergent laparotomy. As sensitivity analyses, the correlation between the emergency surgery score and 30-day mortality was also evaluated in prespecified subgroups based on Current Procedural Terminology codes. A total of 26,410 emergent laparotomy patients were included. Thirty-day mortality and morbidity were 10.2% and 43.8%, respectively. The emergency surgery score correlated well with mortality (c-statistic = 0.84); scores of 1, 11, and 22 correlated with mortalities of 0.4%, 39%, and 100%, respectively. Similarly, the emergency surgery score correlated well with morbidity (c-statistic = 0.74); scores of 0, 7, and 11 correlated with complication rates of 13%, 58%, and 79%, respectively. The morbidity rates plateaued for scores higher than 11. Sensitivity analyses demonstrated that the emergency surgery score effectively predicts mortality in patients undergoing emergent (1) splenic, (2) gastroduodenal, (3) intestinal, (4) hepatobiliary, or (5) incarcerated ventral hernia operation. The emergency surgery score accurately predicts outcomes in all types of emergent laparotomy patients and may prove valuable as a bedside decision

Accurate Experimental and Theoretical Enthalpies of Association of TiCl4 with Typical Lewis Bases Used in Heterogeneous Ziegler-Natta Catalysis

KAUST Repository

Credendino, Raffaele

2017-09-18

Adducts of TiCl4 with Lewis bases used as internal or external donors in heterogeneous Ziegler-Natta (ZN) catalysis represents a fundamental interaction contributing to the final composition of MgCl2 supported ZN-catalysts. This study presents the accurate experimental evaluation, from titration calorimetry, of the formation enthalpy of TiCl4 adducts with 15 Lewis bases of industrial interests. In addition, we report accurate energies of association of TiCl4 with the same Lewis bases from calculations at the DLPNO-CCSD(T) level of theory. These accurate experimental and theoretical association values are compared with selected methods based on density functional theory (DFT) in combination with popular continuum solvation models. Calculations suggest that the PBE-D3, and M06 functionals in combination with a triple-ζ plus polarization quality basis set provide the best performance when the basis set superposition error (BSSE) is not removed from the association energies. Cleaning the association energies by the BSSE with the counterpoise protocol suggests the B3LYP-D3, TPSS-D3 and M06L as the best performing functionals. Introducing solvent effects with the PCM and SMD continuum solvation models allows comparing the DFT based association enthalpies with the experimental values obtained from titration calorimetry. Both solvation models in combination with the PBE-D3, PBE0-D3, B3LYP-D3, TPSS-D3, M06L, and M06 functionals provide association enthalpies close to the experimental values with MUEs in range 10 – 15 kJ/mol.

A machine learned classifier that uses gene expression data to accurately predict estrogen receptor status.

Directory of Open Access Journals (Sweden)

Meysam Bastani

Full Text Available BACKGROUND: Selecting the appropriate treatment for breast cancer requires accurately determining the estrogen receptor (ER status of the tumor. However, the standard for determining this status, immunohistochemical analysis of formalin-fixed paraffin embedded samples, suffers from numerous technical and reproducibility issues. Assessment of ER-status based on RNA expression can provide more objective, quantitative and reproducible test results. METHODS: To learn a parsimonious RNA-based classifier of hormone receptor status, we applied a machine learning tool to a training dataset of gene expression microarray data obtained from 176 frozen breast tumors, whose ER-status was determined by applying ASCO-CAP guidelines to standardized immunohistochemical testing of formalin fixed tumor. RESULTS: This produced a three-gene classifier that can predict the ER-status of a novel tumor, with a cross-validation accuracy of 93.17±2.44%. When applied to an independent validation set and to four other public databases, some on different platforms, this classifier obtained over 90% accuracy in each. In addition, we found that this prediction rule separated the patients' recurrence-free survival curves with a hazard ratio lower than the one based on the IHC analysis of ER-status. CONCLUSIONS: Our efficient and parsimonious classifier lends itself to high throughput, highly accurate and low-cost RNA-based assessments of ER-status, suitable for routine high-throughput clinical use. This analytic method provides a proof-of-principle that may be applicable to developing effective RNA-based tests for other biomarkers and conditions.

In vitro transcription accurately predicts lac repressor phenotype in vivo in Escherichia coli

Directory of Open Access Journals (Sweden)

Matthew Almond Sochor

2014-07-01

Full Text Available A multitude of studies have looked at the in vivo and in vitro behavior of the lac repressor binding to DNA and effector molecules in order to study transcriptional repression, however these studies are not always reconcilable. Here we use in vitro transcription to directly mimic the in vivo system in order to build a self consistent set of experiments to directly compare in vivo and in vitro genetic repression. A thermodynamic model of the lac repressor binding to operator DNA and effector is used to link DNA occupancy to either normalized in vitro mRNA product or normalized in vivo fluorescence of a regulated gene, YFP. An accurate measurement of repressor, DNA and effector concentrations were made both in vivo and in vitro allowing for direct modeling of the entire thermodynamic equilibrium. In vivo repression profiles are accurately predicted from the given in vitro parameters when molecular crowding is considered. Interestingly, our measured repressor–operator DNA affinity differs significantly from previous in vitro measurements. The literature values are unable to replicate in vivo binding data. We therefore conclude that the repressor-DNA affinity is much weaker than previously thought. This finding would suggest that in vitro techniques that are specifically designed to mimic the in vivo process may be necessary to replicate the native system.

A Weibull statistics-based lignocellulose saccharification model and a built-in parameter accurately predict lignocellulose hydrolysis performance.

Science.gov (United States)

Wang, Mingyu; Han, Lijuan; Liu, Shasha; Zhao, Xuebing; Yang, Jinghua; Loh, Soh Kheang; Sun, Xiaomin; Zhang, Chenxi; Fang, Xu

2015-09-01

Renewable energy from lignocellulosic biomass has been deemed an alternative to depleting fossil fuels. In order to improve this technology, we aim to develop robust mathematical models for the enzymatic lignocellulose degradation process. By analyzing 96 groups of previously published and newly obtained lignocellulose saccharification results and fitting them to Weibull distribution, we discovered Weibull statistics can accurately predict lignocellulose saccharification data, regardless of the type of substrates, enzymes and saccharification conditions. A mathematical model for enzymatic lignocellulose degradation was subsequently constructed based on Weibull statistics. Further analysis of the mathematical structure of the model and experimental saccharification data showed the significance of the two parameters in this model. In particular, the λ value, defined the characteristic time, represents the overall performance of the saccharification system. This suggestion was further supported by statistical analysis of experimental saccharification data and analysis of the glucose production levels when λ and n values change. In conclusion, the constructed Weibull statistics-based model can accurately predict lignocellulose hydrolysis behavior and we can use the λ parameter to assess the overall performance of enzymatic lignocellulose degradation. Advantages and potential applications of the model and the λ value in saccharification performance assessment were discussed. Copyright © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Can a numerically stable subgrid-scale model for turbulent flow computation be ideally accurate?: a preliminary theoretical study for the Gaussian filtered Navier-Stokes equations.

Science.gov (United States)

Ida, Masato; Taniguchi, Nobuyuki

2003-09-01

This paper introduces a candidate for the origin of the numerical instabilities in large eddy simulation repeatedly observed in academic and practical industrial flow computations. Without resorting to any subgrid-scale modeling, but based on a simple assumption regarding the streamwise component of flow velocity, it is shown theoretically that in a channel-flow computation, the application of the Gaussian filtering to the incompressible Navier-Stokes equations yields a numerically unstable term, a cross-derivative term, which is similar to one appearing in the Gaussian filtered Vlasov equation derived by Klimas [J. Comput. Phys. 68, 202 (1987)] and also to one derived recently by Kobayashi and Shimomura [Phys. Fluids 15, L29 (2003)] from the tensor-diffusivity subgrid-scale term in a dynamic mixed model. The present result predicts that not only the numerical methods and the subgrid-scale models employed but also only the applied filtering process can be a seed of this numerical instability. An investigation concerning the relationship between the turbulent energy scattering and the unstable term shows that the instability of the term does not necessarily represent the backscatter of kinetic energy which has been considered a possible origin of numerical instabilities in large eddy simulation. The present findings raise the question whether a numerically stable subgrid-scale model can be ideally accurate.

Accurate prediction of the dew points of acidic combustion gases by using an artificial neural network model

International Nuclear Information System (INIS)

ZareNezhad, Bahman; Aminian, Ali

2011-01-01

This paper presents a new approach based on using an artificial neural network (ANN) model for predicting the acid dew points of the combustion gases in process and power plants. The most important acidic combustion gases namely, SO 3 , SO 2 , NO 2 , HCl and HBr are considered in this investigation. Proposed Network is trained using the Levenberg-Marquardt back propagation algorithm and the hyperbolic tangent sigmoid activation function is applied to calculate the output values of the neurons of the hidden layer. According to the network's training, validation and testing results, a three layer neural network with nine neurons in the hidden layer is selected as the best architecture for accurate prediction of the acidic combustion gases dew points over wide ranges of acid and moisture concentrations. The proposed neural network model can have significant application in predicting the condensation temperatures of different acid gases to mitigate the corrosion problems in stacks, pollution control devices and energy recovery systems.

Predicting Falls in People with Multiple Sclerosis: Fall History Is as Accurate as More Complex Measures

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Michelle H. Cameron

2013-01-01

Full Text Available Background. Many people with MS fall, but the best method for identifying those at increased fall risk is not known. Objective. To compare how accurately fall history, questionnaires, and physical tests predict future falls and injurious falls in people with MS. Methods. 52 people with MS were asked if they had fallen in the past 2 months and the past year. Subjects were also assessed with the Activities-specific Balance Confidence, Falls Efficacy Scale-International, and Multiple Sclerosis Walking Scale-12 questionnaires, the Expanded Disability Status Scale, Timed 25-Foot Walk, and computerized dynamic posturography and recorded their falls daily for the following 6 months with calendars. The ability of baseline assessments to predict future falls was compared using receiver operator curves and logistic regression. Results. All tests individually provided similar fall prediction (area under the curve (AUC 0.60–0.75. A fall in the past year was the best predictor of falls (AUC 0.75, sensitivity 0.89, specificity 0.56 or injurious falls (AUC 0.69, sensitivity 0.96, specificity 0.41 in the following 6 months. Conclusion. Simply asking people with MS if they have fallen in the past year predicts future falls and injurious falls as well as more complex, expensive, or time-consuming approaches.

Theoretical study of the lowest-lying electronic states of Aluminium monoiodide

International Nuclear Information System (INIS)

Taher, F.; Kabbani, A.; Ani-El Houte, W.

2004-01-01

Full text.The spectroscopic study of Aluminium monohalides, especially the Aluminium monoiodide, is important for monitoring such species in high temperature fast-flow reactors. Theoretical calculations of AlI are not available, whereas several studies have been done for the other aluminium monohalides. In this work, CAS-SCF/MRCI calculations are performed for the lowest-lying electronic states of AlI in a range of internuclear distance between 2.30 A and 2.80 A. Ab-initio calculations have been effectuated by using the computational chemistry program Molpro. The basis set used in this study for aluminium atom is that used by Langhoff for aluminium monohalides, of contractions using atomic natural orbitals and a pseudopotential is used for iode. Accurate theoretical spectroscopic constants and potential curves are obtained for the ground state X 1 Σ + and the first excited states a 3 Π and A 1 Π. The calculated values of Te, ωe, ωexe and re of these states are compatible with the experimental results. An ordering of states is represented for the lowest five predicted singlet and lowest five predicted triplet states. These results provide a big support to determine the analogy in the ordering of the electronic states in AlF, AlBr and AlI respectively at lower energies. These theoretical results identify a set of electronic singlet and triplet states unobserved experimentally

Fast and accurate determination of modularity and its effect size

International Nuclear Information System (INIS)

Treviño, Santiago III; Nyberg, Amy; Bassler, Kevin E; Del Genio, Charo I

2015-01-01

We present a fast spectral algorithm for community detection in complex networks. Our method searches for the partition with the maximum value of the modularity via the interplay of several refinement steps that include both agglomeration and division. We validate the accuracy of the algorithm by applying it to several real-world benchmark networks. On all these, our algorithm performs as well or better than any other known polynomial scheme. This allows us to extensively study the modularity distribution in ensembles of Erdős–Rényi networks, producing theoretical predictions for means and variances inclusive of finite-size corrections. Our work provides a way to accurately estimate the effect size of modularity, providing a z-score measure of it and enabling a more informative comparison of networks with different numbers of nodes and links. (paper)

Predicting Customers Churn in a Relational Database

Directory of Open Access Journals (Sweden)

Catalin CIMPOERU

2014-01-01

Full Text Available This paper explores how two main classical classification models work and generate predictions through a commercial solution of relational database management system (Microsoft SQL Server 2012. The aim of the paper is to accurately predict churn among a set of customers defined by various discrete and continuous variables, derived from three main data sources: the commercial transactions history; the users’ behavior or events happening on their computers; the specific identity information provided by the customers themselves. On a theoretical side, the paper presents the main concepts and ideas underlying the Decision Tree and Naïve Bayes classifiers and exemplifies some of them with actual hand-made calculations of the data being modeled by the software. On an analytical and practical side, the paper analyzes the graphs and tables generated by the classifying models and also reveal the main data insights. In the end, the classifiers’ accuracy is evaluated based on the test data method. The most accurate one is chosen for generating predictions on the customers’ data where the values of the response variable are not known.

Theoretical prediction of the energy stability of graphene nanoblisters

Science.gov (United States)

Glukhova, O. E.; Slepchenkov, M. M.; Barkov, P. V.

2018-04-01

The paper presents the results of a theoretical prediction of the energy stability of graphene nanoblisters with various geometrical parameters. As a criterion for the evaluation of the stability of investigated carbon objects we propose to consider the value of local stress of the nanoblister atomic grid. Numerical evaluation of stresses experienced by atoms of the graphene blister framework was carried out by means of an original method for calculation of local stresses that is based on energy approach. Atomistic models of graphene nanoblisters corresponding to the natural experiment data were built for the first time in this work. New physical regularities of the influence of topology on the thermodynamic stability of nanoblisters were established as a result of the analysis of the numerical experiment data. We built the distribution of local stresses for graphene blister structures, whose atomic grid contains a variety of structural defects. We have shown how the concentration and location of defects affect the picture of the distribution of the maximum stresses experienced by the atoms of the nanoblisters.

Mechanical properties of jennite: A theoretical and experimental study

Energy Technology Data Exchange (ETDEWEB)

Moon, Juhyuk, E-mail: juhyuk.moon@stonybrook.edu [Civil Engineering Program, Department of Mechanical Engineering, Stony Brook University, NY 11794 (United States); Yoon, Seyoon [School of Engineering, Kings College, University of Aberdeen, Aberdeen AB24 3UE (United Kingdom); Monteiro, Paulo J.M. [Department of Civil and Environmental Engineering, University of California, Berkeley, CA 94720 (United States)

2015-05-15

The objective of this study is to determine the mechanical properties of jennite. To date, several hypotheses have been proposed to predict the structural properties of jennite. For the first time as reported herein, the isothermal bulk modulus of jennite was measured experimentally. Synchrotron-based high-pressure x-ray diffraction experiments were performed to observe the variation of lattice parameters under pressure. First-principles calculations were applied to compare with the experimental results and predict additional structural properties. Accurately measured isothermal bulk modulus herein (K{sub 0} = 64(2) GPa) and the statistical assessment on experimental and theoretical results suggest reliable mechanical properties of shear and Young's modulus, Poisson's ratio, and elastic tensor coefficients. Determination of these fundamental structural properties is the first step toward greater understanding of calcium–silicate–hydrate, as well as provides a sound foundation for forthcoming atomic level simulations.

Ion current prediction model considering columnar recombination in alpha radioactivity measurement using ionized air transportation

International Nuclear Information System (INIS)

Naito, Susumu; Hirata, Yosuke; Izumi, Mikio; Sano, Akira; Miyamoto, Yasuaki; Aoyama, Yoshio; Yamaguchi, Hiromi

2007-01-01

We present a reinforced ion current prediction model in alpha radioactivity measurement using ionized air transportation. Although our previous model explained the qualitative trend of the measured ion current values, the absolute values of the theoretical curves were about two times as large as the measured values. In order to accurately predict the measured values, we reinforced our model by considering columnar recombination and turbulent diffusion, which affects columnar recombination. Our new model explained the considerable ion loss in the early stage of ion diffusion and narrowed the gap between the theoretical and measured values. The model also predicted suppression of ion loss due to columnar recombination by spraying a high-speed air flow near a contaminated surface. This suppression was experimentally investigated and confirmed. In conclusion, we quantitatively clarified the theoretical relation between alpha radioactivity and ion current in laminar flow and turbulent pipe flow. (author)

Theoretical prediction of thermal conductivity for thermal protection systems

International Nuclear Information System (INIS)

Gori, F.; Corasaniti, S.; Worek, W.M.; Minkowycz, W.J.

2012-01-01

The present work is aimed to evaluate the effective thermal conductivity of an ablative composite material in the state of virgin material and in three paths of degradation. The composite material is undergoing ablation with formation of void pores or char and void pores. The one dimensional effective thermal conductivity is evaluated theoretically by the solution of heat conduction under two assumptions, i.e. parallel isotherms and parallel heat fluxes. The paper presents the theoretical model applied to an elementary cubic cell of the composite material which is made of two crossed fibres and a matrix. A numerical simulation is carried out to compare the numerical results with the theoretical ones for different values of the filler volume fraction. - Highlights: ► Theoretical models of the thermal conductivity of an ablative composite. ► Composite material is made of two crossed fibres and a matrix. ► Three mechanisms of degradation are investigated. ► One dimensional thermal conductivity is evaluated by the heat conduction equation. ► Numerical simulations to be compared with the theoretical models.

A theoretical prediction of critical heat flux in saturated pool boiling during power transients

International Nuclear Information System (INIS)

Pasamehmetoglu, K.O.; Nelson, R.A.; Gunnerson, F.S.

1987-01-01

Understanding and predicting critical heat flux (CHF) behavior during steady-state and transient conditions is of fundamental interest in the design, operation, and safety of boiling and two-phase flow devices. Presented within this paper are the results of a comprehensive theoretical study specifically conducted to model transient CHF behavior in saturated pool boiling. Thermal energy conduction within a heating element and its influence on the CHF are also discussed. The resultant theory provides new insight into the basic physics of the CHF phenomenon and indicates favorable agreement with the experimental data from cylindrical heaters with small radii. However, the flat-ribbon heater data compared poorly with the present theory, although the general trend was predicted. Finally, various factors that affect the discrepency between the data and the theory are listed

A simple equilibrium theoretical model and predictions for a continuous wave exciplex pumped alkali laser

International Nuclear Information System (INIS)

Carroll, David L; Verdeyen, Joseph T

2013-01-01

The exciplex pumped alkali laser (XPAL) system has been demonstrated in mixtures of Cs vapour, Ar, with and without ethane, by pumping Cs-Ar atomic collision pairs and subsequent dissociation of diatomic, electronically excited CsAr molecules (exciplexes or excimers). The blue satellites of the alkali D 2 lines provide an advantageous pathway for optically pumping atomic alkali lasers on the principal series (resonance) transitions with broad linewidth (>2 nm) semiconductor diode lasers. The development of a simple theoretical analysis of continuous-wave XPAL systems is presented along with predictions as a function of temperature and pump intensity. The model predicts that an optical-to-optical efficiency in the range of 40-50% can be achieved for XPAL.

Predicting suitable optoelectronic properties of monoclinic VON semiconductor crystals for photovoltaics using accurate first-principles computations

KAUST Repository

Harb, Moussab

2015-01-01

Using accurate first-principles quantum calculations based on DFT (including the perturbation theory DFPT) with the range-separated hybrid HSE06 exchange-correlation functional, we predict essential fundamental properties (such as bandgap, optical absorption coefficient, dielectric constant, charge carrier effective masses and exciton binding energy) of two stable monoclinic vanadium oxynitride (VON) semiconductor crystals for solar energy conversion applications. In addition to the predicted band gaps in the optimal range for making single-junction solar cells, both polymorphs exhibit relatively high absorption efficiencies in the visible range, high dielectric constants, high charge carrier mobilities and much lower exciton binding energies than the thermal energy at room temperature. Moreover, their optical absorption, dielectric and exciton dissociation properties are found to be better than those obtained for semiconductors frequently utilized in photovoltaic devices like Si, CdTe and GaAs. These novel results offer a great opportunity for this stoichiometric VON material to be properly synthesized and considered as a new good candidate for photovoltaic applications.

Predicting suitable optoelectronic properties of monoclinic VON semiconductor crystals for photovoltaics using accurate first-principles computations

KAUST Repository

Harb, Moussab

2015-08-26

Using accurate first-principles quantum calculations based on DFT (including the perturbation theory DFPT) with the range-separated hybrid HSE06 exchange-correlation functional, we predict essential fundamental properties (such as bandgap, optical absorption coefficient, dielectric constant, charge carrier effective masses and exciton binding energy) of two stable monoclinic vanadium oxynitride (VON) semiconductor crystals for solar energy conversion applications. In addition to the predicted band gaps in the optimal range for making single-junction solar cells, both polymorphs exhibit relatively high absorption efficiencies in the visible range, high dielectric constants, high charge carrier mobilities and much lower exciton binding energies than the thermal energy at room temperature. Moreover, their optical absorption, dielectric and exciton dissociation properties are found to be better than those obtained for semiconductors frequently utilized in photovoltaic devices like Si, CdTe and GaAs. These novel results offer a great opportunity for this stoichiometric VON material to be properly synthesized and considered as a new good candidate for photovoltaic applications.

A theoretical adaptive model of thermal comfort - Adaptive Predicted Mean Vote (aPMV)

Energy Technology Data Exchange (ETDEWEB)

Yao, Runming [School of Construction Management and Engineering, The University of Reading (United Kingdom); Faculty of Urban Construction and Environmental Engineering, Chongqing University (China); Li, Baizhan [Key Laboratory of the Three Gorges Reservoir Region' s Eco-Environment (Ministry of Education), Chongqing University (China); Faculty of Urban Construction and Environmental Engineering, Chongqing University (China); Liu, Jing [School of Construction Management and Engineering, The University of Reading (United Kingdom)

2009-10-15

This paper presents in detail a theoretical adaptive model of thermal comfort based on the ''Black Box'' theory, taking into account factors such as culture, climate, social, psychological and behavioural adaptations, which have an impact on the senses used to detect thermal comfort. The model is called the Adaptive Predicted Mean Vote (aPMV) model. The aPMV model explains, by applying the cybernetics concept, the phenomena that the Predicted Mean Vote (PMV) is greater than the Actual Mean Vote (AMV) in free-running buildings, which has been revealed by many researchers in field studies. An Adaptive coefficient ({lambda}) representing the adaptive factors that affect the sense of thermal comfort has been proposed. The empirical coefficients in warm and cool conditions for the Chongqing area in China have been derived by applying the least square method to the monitored onsite environmental data and the thermal comfort survey results. (author)

A novel fibrosis index comprising a non-cholesterol sterol accurately predicts HCV-related liver cirrhosis.

Directory of Open Access Journals (Sweden)

Magdalena Ydreborg

Full Text Available Diagnosis of liver cirrhosis is essential in the management of chronic hepatitis C virus (HCV infection. Liver biopsy is invasive and thus entails a risk of complications as well as a potential risk of sampling error. Therefore, non-invasive diagnostic tools are preferential. The aim of the present study was to create a model for accurate prediction of liver cirrhosis based on patient characteristics and biomarkers of liver fibrosis, including a panel of non-cholesterol sterols reflecting cholesterol synthesis and absorption and secretion. We evaluated variables with potential predictive significance for liver fibrosis in 278 patients originally included in a multicenter phase III treatment trial for chronic HCV infection. A stepwise multivariate logistic model selection was performed with liver cirrhosis, defined as Ishak fibrosis stage 5-6, as the outcome variable. A new index, referred to as Nordic Liver Index (NoLI in the paper, was based on the model: Log-odds (predicting cirrhosis = -12.17+ (age × 0.11 + (BMI (kg/m(2 × 0.23 + (D7-lathosterol (μg/100 mg cholesterol×(-0.013 + (Platelet count (x10(9/L × (-0.018 + (Prothrombin-INR × 3.69. The area under the ROC curve (AUROC for prediction of cirrhosis was 0.91 (95% CI 0.86-0.96. The index was validated in a separate cohort of 83 patients and the AUROC for this cohort was similar (0.90; 95% CI: 0.82-0.98. In conclusion, the new index may complement other methods in diagnosing cirrhosis in patients with chronic HCV infection.

Computational tools for experimental determination and theoretical prediction of protein structure

Energy Technology Data Exchange (ETDEWEB)

O`Donoghue, S.; Rost, B.

1995-12-31

This tutorial was one of eight tutorials selected to be presented at the Third International Conference on Intelligent Systems for Molecular Biology which was held in the United Kingdom from July 16 to 19, 1995. The authors intend to review the state of the art in the experimental determination of protein 3D structure (focus on nuclear magnetic resonance), and in the theoretical prediction of protein function and of protein structure in 1D, 2D and 3D from sequence. All the atomic resolution structures determined so far have been derived from either X-ray crystallography (the majority so far) or Nuclear Magnetic Resonance (NMR) Spectroscopy (becoming increasingly more important). The authors briefly describe the physical methods behind both of these techniques; the major computational methods involved will be covered in some detail. They highlight parallels and differences between the methods, and also the current limitations. Special emphasis will be given to techniques which have application to ab initio structure prediction. Large scale sequencing techniques increase the gap between the number of known proteins sequences and that of known protein structures. They describe the scope and principles of methods that contribute successfully to closing that gap. Emphasis will be given on the specification of adequate testing procedures to validate such methods.

Theoretical study for aerial image intensity in resist in high numerical aperture projection optics and experimental verification with one-dimensional patterns

Science.gov (United States)

Shibuya, Masato; Takada, Akira; Nakashima, Toshiharu

2016-04-01

In optical lithography, high-performance exposure tools are indispensable to obtain not only fine patterns but also preciseness in pattern width. Since an accurate theoretical method is necessary to predict these values, some pioneer and valuable studies have been proposed. However, there might be some ambiguity or lack of consensus regarding the treatment of diffraction by object, incoming inclination factor onto image plane in scalar imaging theory, and paradoxical phenomenon of the inclined entrance plane wave onto image in vector imaging theory. We have reconsidered imaging theory in detail and also phenomenologically resolved the paradox. By comparing theoretical aerial image intensity with experimental pattern width for one-dimensional pattern, we have validated our theoretical consideration.

An experimental and theoretical investigation of spray characteristics of impinging jets in impact wave regime

Science.gov (United States)

Rodrigues, N. S.; Kulkarni, V.; Gao, J.; Chen, J.; Sojka, P. E.

2015-03-01

The current study focuses on experimentally and theoretically improving the characterization of the drop size and drop velocity for like-on-like doublet impinging jets. The experimental measurements were made using phase Doppler anemometry (PDA) at jet Weber numbers We j corresponding to the impact wave regime of impinging jet atomization. A more suitable dynamic range was used for PDA measurements compared to the literature, resulting in more accurate experimental measurements for drop diameters and velocities. There is some disagreement in the literature regarding the ability of linear stability analysis to accurately predict drop diameters in the impact wave regime. This work seeks to provide some clarity. It was discovered that the assumed uniform jet velocity profile was a contributing factor for deviation between diameter predictions based on models in the literature and experimental measurements. Analytical expressions that depend on parameters based on the assumed jet velocity profile are presented in this work. Predictions based on the parabolic and 1/7th power law turbulent profiles were considered and show better agreement with the experimental measurements compared to predictions based on the previous models. Experimental mean drop velocity measurements were compared with predictions from a force balance analysis, and it was observed that the assumed jet velocity profile also influences the predicted velocities, with the turbulent profile agreeing best with the experimental mean velocity. It is concluded that the assumed jet velocity profile has a predominant effect on drop diameter and velocity predictions.

Theoretical prediction of pullout strengths for dental and orthopaedic screws with conical profile and buttress threads.

Science.gov (United States)

Shih, Kao-Shang; Hou, Sheng-Mou; Lin, Shang-Chih

2017-12-01

The pullout strength of a screw is an indicator of how secure bone fragments are being held in place. Such bone-purchasing ability is sensitive to bone quality, thread design, and the pilot hole, and is often evaluated by experimental and numerical methods. Historically, there are some mathematical formulae to simulate the screw withdrawal from the synthetic bone. There are great variations in screw specifications. However, extensive investigation of the correlation between experimental and analytical results has not been reported in literature. Referring to the literature formulae, this study aims to evaluate the differences in the calculated pullout strengths. The pullout tests of the surgical screws are measured and the sawbone is used as the testing block. The absolute errors and correlation coefficients of the experimental and analytical results are calculated as the comparison baselines of the formulae. The absolute error of the dental, traumatic, and spinal groups are 21.7%, 95.5%, and 37.0%, respectively. For the screws with a conical profile and/or tiny threads, the calculated and measured results are not well correlated. The formulae are not accurate indicators of the pullout strengths of the screws where the design parameters are slightly varied. However, the experimental and numerical results are highly correlated for the cylindrical screws. The pullout strength of a conical screw is higher than that of its counterpart, but all formulae consistently predict the opposite results. In general, the bony purchase of the buttress threads is securer than that of the symmetric thread. An absolute error of up to 51.4% indicates the theoretical results cannot predict the actual value of the pullout strength. Only thread diameter, pitch, and depth are considered in the investigated formulae. The thread profile and shape should be formulated to modify the slippage mechanism at the bone-screw interfaces and simulate the strength change in the squeezed bones

Theoretical nuclear physics

CERN Document Server

Blatt, John M

1979-01-01

A classic work by two leading physicists and scientific educators endures as an uncommonly clear and cogent investigation and correlation of key aspects of theoretical nuclear physics. It is probably the most widely adopted book on the subject. The authors approach the subject as ""the theoretical concepts, methods, and considerations which have been devised in order to interpret the experimental material and to advance our ability to predict and control nuclear phenomena.""The present volume does not pretend to cover all aspects of theoretical nuclear physics. Its coverage is restricted to

Reliable and accurate point-based prediction of cumulative infiltration using soil readily available characteristics: A comparison between GMDH, ANN, and MLR

Science.gov (United States)

Rahmati, Mehdi

2017-08-01

Developing accurate and reliable pedo-transfer functions (PTFs) to predict soil non-readily available characteristics is one of the most concerned topic in soil science and selecting more appropriate predictors is a crucial factor in PTFs' development. Group method of data handling (GMDH), which finds an approximate relationship between a set of input and output variables, not only provide an explicit procedure to select the most essential PTF input variables, but also results in more accurate and reliable estimates than other mostly applied methodologies. Therefore, the current research was aimed to apply GMDH in comparison with multivariate linear regression (MLR) and artificial neural network (ANN) to develop several PTFs to predict soil cumulative infiltration point-basely at specific time intervals (0.5-45 min) using soil readily available characteristics (RACs). In this regard, soil infiltration curves as well as several soil RACs including soil primary particles (clay (CC), silt (Si), and sand (Sa)), saturated hydraulic conductivity (Ks), bulk (Db) and particle (Dp) densities, organic carbon (OC), wet-aggregate stability (WAS), electrical conductivity (EC), and soil antecedent (θi) and field saturated (θfs) water contents were measured at 134 different points in Lighvan watershed, northwest of Iran. Then, applying GMDH, MLR, and ANN methodologies, several PTFs have been developed to predict cumulative infiltrations using two sets of selected soil RACs including and excluding Ks. According to the test data, results showed that developed PTFs by GMDH and MLR procedures using all soil RACs including Ks resulted in more accurate (with E values of 0.673-0.963) and reliable (with CV values lower than 11 percent) predictions of cumulative infiltrations at different specific time steps. In contrast, ANN procedure had lower accuracy (with E values of 0.356-0.890) and reliability (with CV values up to 50 percent) compared to GMDH and MLR. The results also revealed

Perceived Physician-informed Weight Status Predicts Accurate Weight Self-Perception and Weight Self-Regulation in Low-income, African American Women.

Science.gov (United States)

Harris, Charlie L; Strayhorn, Gregory; Moore, Sandra; Goldman, Brian; Martin, Michelle Y

2016-01-01

Obese African American women under-appraise their body mass index (BMI) classification and report fewer weight loss attempts than women who accurately appraise their weight status. This cross-sectional study examined whether physician-informed weight status could predict weight self-perception and weight self-regulation strategies in obese women. A convenience sample of 118 low-income women completed a survey assessing demographic characteristics, comorbidities, weight self-perception, and weight self-regulation strategies. BMI was calculated during nurse triage. Binary logistic regression models were performed to test hypotheses. The odds of obese accurate appraisers having been informed about their weight status were six times greater than those of under-appraisers. The odds of those using an "approach" self-regulation strategy having been physician-informed were four times greater compared with those using an "avoidance" strategy. Physicians are uniquely positioned to influence accurate weight self-perception and adaptive weight self-regulation strategies in underserved women, reducing their risk for obesity-related morbidity.

Predicted osteotomy planes are accurate when using patient-specific instrumentation for total knee arthroplasty in cadavers: a descriptive analysis.

Science.gov (United States)

Kievit, A J; Dobbe, J G G; Streekstra, G J; Blankevoort, L; Schafroth, M U

2018-06-01

Malalignment of implants is a major source of failure during total knee arthroplasty. To achieve more accurate 3D planning and execution of the osteotomy cuts during surgery, the Signature (Biomet, Warsaw) patient-specific instrumentation (PSI) was used to produce pin guides for the positioning of the osteotomy blocks by means of computer-aided manufacture based on CT scan images. The research question of this study is: what is the transfer accuracy of osteotomy planes predicted by the Signature PSI system for preoperative 3D planning and intraoperative block-guided pin placement to perform total knee arthroplasty procedures? The transfer accuracy achieved by using the Signature PSI system was evaluated by comparing the osteotomy planes predicted preoperatively with the osteotomy planes seen intraoperatively in human cadaveric legs. Outcomes were measured in terms of translational and rotational errors (varus, valgus, flexion, extension and axial rotation) for both tibia and femur osteotomies. Average translational errors between the osteotomy planes predicted using the Signature system and the actual osteotomy planes achieved was 0.8 mm (± 0.5 mm) for the tibia and 0.7 mm (± 4.0 mm) for the femur. Average rotational errors in relation to predicted and achieved osteotomy planes were 0.1° (± 1.2°) of varus and 0.4° (± 1.7°) of anterior slope (extension) for the tibia, and 2.8° (± 2.0°) of varus and 0.9° (± 2.7°) of flexion and 1.4° (± 2.2°) of external rotation for the femur. The similarity between osteotomy planes predicted using the Signature system and osteotomy planes actually achieved was excellent for the tibia although some discrepancies were seen for the femur. The use of 3D system techniques in TKA surgery can provide accurate intraoperative guidance, especially for patients with deformed bone, tailored to individual patients and ensure better placement of the implant.

Mini-Mental Status Examination: a short form of MMSE was as accurate as the original MMSE in predicting dementia

DEFF Research Database (Denmark)

Schultz-Larsen, Kirsten; Lomholt, Rikke Kirstine; Kreiner, Svend

2006-01-01

.4%), and positive predictive value (71.0%) but equal area under the receiver operating characteristic curve. Cross-validation on follow-up data confirmed the results. CONCLUSION: A short, valid MMSE, which is as sensitive and specific as the original MMSE for the screening of cognitive impairments and dementia......OBJECTIVES: This study assesses the properties of the Mini-Mental State Examination (MMSE) with the purpose of improving the efficiencies of the methods of screening for cognitive impairment and dementia. A specific purpose was to determine whether an abbreviated version would be as accurate...... is attractive for research and clinical practice, particularly if predictive power can be enhanced by combining the short MMSE with neuropsychological tests or informant reports....

Deformation, Failure, and Fatigue Life of SiC/Ti-15-3 Laminates Accurately Predicted by MAC/GMC

Science.gov (United States)

Bednarcyk, Brett A.; Arnold, Steven M.

2002-01-01

NASA Glenn Research Center's Micromechanics Analysis Code with Generalized Method of Cells (MAC/GMC) (ref.1) has been extended to enable fully coupled macro-micro deformation, failure, and fatigue life predictions for advanced metal matrix, ceramic matrix, and polymer matrix composites. Because of the multiaxial nature of the code's underlying micromechanics model, GMC--which allows the incorporation of complex local inelastic constitutive models--MAC/GMC finds its most important application in metal matrix composites, like the SiC/Ti-15-3 composite examined here. Furthermore, since GMC predicts the microscale fields within each constituent of the composite material, submodels for local effects such as fiber breakage, interfacial debonding, and matrix fatigue damage can and have been built into MAC/GMC. The present application of MAC/GMC highlights the combination of these features, which has enabled the accurate modeling of the deformation, failure, and life of titanium matrix composites.

Prediction of optical properties of paints

Science.gov (United States)

Ďurikovič, Roman; Ágošton, Tomaš

2007-09-01

The field of predictive rendering concerns itself with those methods of image synthesis which yield results that do not only look real, but are also radiometrically correct renditions of nature, i.e., which are accurate predictions of what a real scene would look like under given lighting conditions. A real coating consists of pigments, effect pigments, clear lacquer and glaze. A novel and unique combination of real parameters that are commonly measured in the industry and a theoretical reflectance model consisting of measurable parameters is required. Here, the authors design perception parameters and put them into well known surface reflection functions such as He and Torrance. The original contributions are the study of the sub-surface scattering of real paint and the prediction of its appearance in rendered images by the proposed model of light reflection beneath the paint surface.

Limited Sampling Strategy for Accurate Prediction of Pharmacokinetics of Saroglitazar: A 3-point Linear Regression Model Development and Successful Prediction of Human Exposure.

Science.gov (United States)

Joshi, Shuchi N; Srinivas, Nuggehally R; Parmar, Deven V

2018-03-01

Our aim was to develop and validate the extrapolative performance of a regression model using a limited sampling strategy for accurate estimation of the area under the plasma concentration versus time curve for saroglitazar. Healthy subject pharmacokinetic data from a well-powered food-effect study (fasted vs fed treatments; n = 50) was used in this work. The first 25 subjects' serial plasma concentration data up to 72 hours and corresponding AUC 0-t (ie, 72 hours) from the fasting group comprised a training dataset to develop the limited sampling model. The internal datasets for prediction included the remaining 25 subjects from the fasting group and all 50 subjects from the fed condition of the same study. The external datasets included pharmacokinetic data for saroglitazar from previous single-dose clinical studies. Limited sampling models were composed of 1-, 2-, and 3-concentration-time points' correlation with AUC 0-t of saroglitazar. Only models with regression coefficients (R 2 ) >0.90 were screened for further evaluation. The best R 2 model was validated for its utility based on mean prediction error, mean absolute prediction error, and root mean square error. Both correlations between predicted and observed AUC 0-t of saroglitazar and verification of precision and bias using Bland-Altman plot were carried out. None of the evaluated 1- and 2-concentration-time points models achieved R 2 > 0.90. Among the various 3-concentration-time points models, only 4 equations passed the predefined criterion of R 2 > 0.90. Limited sampling models with time points 0.5, 2, and 8 hours (R 2 = 0.9323) and 0.75, 2, and 8 hours (R 2 = 0.9375) were validated. Mean prediction error, mean absolute prediction error, and root mean square error were prediction of saroglitazar. The same models, when applied to the AUC 0-t prediction of saroglitazar sulfoxide, showed mean prediction error, mean absolute prediction error, and root mean square error model predicts the exposure of

pDeep: Predicting MS/MS Spectra of Peptides with Deep Learning.

Science.gov (United States)

Zhou, Xie-Xuan; Zeng, Wen-Feng; Chi, Hao; Luo, Chunjie; Liu, Chao; Zhan, Jianfeng; He, Si-Min; Zhang, Zhifei

2017-12-05

In tandem mass spectrometry (MS/MS)-based proteomics, search engines rely on comparison between an experimental MS/MS spectrum and the theoretical spectra of the candidate peptides. Hence, accurate prediction of the theoretical spectra of peptides appears to be particularly important. Here, we present pDeep, a deep neural network-based model for the spectrum prediction of peptides. Using the bidirectional long short-term memory (BiLSTM), pDeep can predict higher-energy collisional dissociation, electron-transfer dissociation, and electron-transfer and higher-energy collision dissociation MS/MS spectra of peptides with >0.9 median Pearson correlation coefficients. Further, we showed that intermediate layer of the neural network could reveal physicochemical properties of amino acids, for example the similarities of fragmentation behaviors between amino acids. We also showed the potential of pDeep to distinguish extremely similar peptides (peptides that contain isobaric amino acids, for example, GG = N, AG = Q, or even I = L), which were very difficult to distinguish using traditional search engines.

Theoretical study of the aluminum melting curve to very high pressure

International Nuclear Information System (INIS)

Moriarty, J.A.; Young, D.A.; Ross, M.

1984-01-01

A detailed theoretical study of the Al melting curve from normal melting conditions to pressures in the vicinity of 2 Mbar is presented. The analysis is based on two parallel, but distinct, treatments of the metal: the first from rigorous generalized pseudopotential theory involving first-principles nonlocal pseudopotentials and the second from a parametrized local pseudopotential model which has been accurately fit to first-principles band-theory and experimental equation-of-state data. Both treatments utilize full lattice-dynamical calculations of the phonon free energy in the solid, within the harmonic approximation, and fluid variational theory to obtain the free energy of the liquid. Particular attention is focused on the choice of the reference system in implementing the fluid variational theory. It is shown that in Al the soft-sphere model of Ross produces a lower (and hence more accurate) liquid free energy than either the hard-sphere or one-component-plasma reference systems, and is, moreover, necessary to obtain a reasonable quantitative description of the melting properties. With the soft-sphere system, the two theoretical treatments give results in good overall agreement with each other and with experiment. In particular, melting on the shock Hugoniot is predicted to begin at about 1.2 Mbar and to end at about 1.55 Mbar, in excellent agreement with the recent preliminary measurements of McQueen

Vorticity confinement technique for drag prediction

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Povitsky, Alex; Snyder, Troy

2011-11-01

This work couples wake-integral drag prediction and vorticity confinement technique (VC) for the improved prediction of drag from CFD simulations. Induced drag computations of a thin wing are shown to be more accurate than the more widespread method of surface pressure integration when compared to theoretical lifting-line value. Furthermore, the VC method improves trailing vortex preservation and counteracts the shift from induced drag to numerical entropy drag with increasing distance of Trefftz plane downstream of the wing. Accurate induced drag prediction via the surface integration of pressure barring a sufficiently refined surface grid and increased computation time. Furthermore, the alternative wake-integral technique for drag prediction suffers from numerical dissipation. VC is shown to control the numerical dissipation with very modest computational overhead. The 2-D research code is used to test specific formulations of the VC body force terms and illustrate the computational efficiency of the method compared to a ``brute force'' reduction in spatial step size. For the 3-D wing simulation, ANSYS FLUENT is employed with the VC body force terms added to the solver with user-defined functions (UDFs). VC is successfully implemented to highly unsteady flows typical for Micro Air Vehicles (MAV) producing oscillative drag force either by natural vortex shedding at high angles of attack or by flapping wing motion.

Accurate Gas Phase Formation Enthalpies of Alloys and Refractories Decomposition Products

KAUST Repository

Minenkov, Yury

2017-01-17

Accurate gas phase formation enthalpies, ΔHf, of metal oxides and halides are critical for the prediction of the stability of high temperature materials used in the aerospace and nuclear industries. Unfortunately, the experimental ΔHf values of these compounds in the most used databases, such as the NIST-JANAF database, are often reported with large inaccuracy, while some other ΔHf values clearly differ from the value predicted by CCSD(T) methods. To address this point, in this work we systematically predicted the ΔHf values of a series of these compounds having a group 4, 6, or 14 metal. The ΔHf values in question were derived within a composite Feller-Dixon-Peterson (FDP) scheme based protocol that combines the DLPNO-CCSD(T) enthalpy of ad hoc designed reactions and the experimental ΔHf values of few reference complexes. In agreement with other theoretical studies, we predict the ΔHf values for TiOCl2, TiOF2, GeF2, and SnF4 to be significantly different from the values tabulated in NIST-JANAF and other sources, which suggests that the tabulated experimental values are inaccurate. Similarly, the predicted ΔHf values for HfCl2, HfBr2, HfI2, MoOF4, MoCl6, WOF4, WOCl4, GeO2, SnO2, PbBr4, PbI4, and PbO2 also clearly differ from the tabulated experimental values, again suggesting large inaccuracy in the experimental values. In the case when largely different experimental values are available, we point to the value that is in better agreement with our results. We expect the ΔHf values reported in this work to be quite accurate, and thus, they might be used in thermodynamic calculations, because the effects from core correlation, relativistic effects, and basis set incompleteness were included in the DLPNO-CCSD(T) calculations. T1 and T2 values were thoroughly monitored as indicators of the quality of the reference Hartree-Fock orbitals (T1) and potential multireference character of the systems (T2).

Sound transmission through lightweight double-leaf partitions: theoretical modelling

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

2005-09-01

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

Do Skilled Elementary Teachers Hold Scientific Conceptions and Can They Accurately Predict the Type and Source of Students' Preconceptions of Electric Circuits?

Science.gov (United States)

Lin, Jing-Wen

2016-01-01

Holding scientific conceptions and having the ability to accurately predict students' preconceptions are a prerequisite for science teachers to design appropriate constructivist-oriented learning experiences. This study explored the types and sources of students' preconceptions of electric circuits. First, 438 grade 3 (9 years old) students were…

Measurement and prediction of sensitization development in austenitic stainless steels

International Nuclear Information System (INIS)

Bruemmer, S.M.; Charlot, L.A.; Atteridge, D.G.

1985-10-01

The effects of thermal and thermomechanical treatments on sensitization development in Type 304 and 316 stainless steels have been measured and compared to model predictions. Sensitization development resulting from isothermal, continuous cooling and pipe welding treatments has been evaluated. An empirically-modified, theoretically-based model is shown to accurately predict material degree of sensitization (DOS) as expressed by the electrochemical potentiokinetic reactivation (EPR) test after both simple and complex treatments. Material DOS is also examined using analytical electron microscopy to document grain boundary chromium depletion and is compared to EPR test results. 9 refs., 13 figs

Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties

Science.gov (United States)

Xie, Tian; Grossman, Jeffrey C.

2018-04-01

The use of machine learning methods for accelerating the design of crystalline materials usually requires manually constructed feature vectors or complex transformation of atom coordinates to input the crystal structure, which either constrains the model to certain crystal types or makes it difficult to provide chemical insights. Here, we develop a crystal graph convolutional neural networks framework to directly learn material properties from the connection of atoms in the crystal, providing a universal and interpretable representation of crystalline materials. Our method provides a highly accurate prediction of density functional theory calculated properties for eight different properties of crystals with various structure types and compositions after being trained with 1 04 data points. Further, our framework is interpretable because one can extract the contributions from local chemical environments to global properties. Using an example of perovskites, we show how this information can be utilized to discover empirical rules for materials design.

A theoretical model to predict customer satisfaction in relation to service quality in selected university libraries in Sri Lanka

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Chaminda Jayasundara

2009-01-01

Full Text Available University library administrators in Sri Lanka have begun to search for alternative ways to satisfy their clientele on the basis of service quality. This article aims at providing a theoretical model to facilitate the identification of service quality attributes and domains that may be used to predict customer satisfaction from a service quality perspective. The effectiveness of existing service quality models such as LibQUAL, SERVQUAL and SERVPREF have been questioned. In that regard, this study developed a theoretical model for academic libraries in Sri Lanka based on the disconfirmation and performance-only paradigms. These perspectives were considered by researchers to be the core mechanism to develop service quality/customer satisfaction models. The attributes and domain identification of service quality was carried out with a stratified sample of 263 participants selected from postgraduate and undergraduate students and academic staff members from the faculties of Arts in four universities in Sri Lanka. The study established that responsiveness, supportiveness, building environment, collection and access, furniture and facilities, technology, Web services and service delivery were quality domains which can be used to predict customer satisfaction. The theoretical model is unique in its domain structure compared to the existing models. The model needs to be statistically tested to make it valid and parsimonious.

Effect of foam on temperature prediction and heat recovery potential from biological wastewater treatment.

Science.gov (United States)

Corbala-Robles, L; Volcke, E I P; Samijn, A; Ronsse, F; Pieters, J G

2016-05-15

Heat is an important resource in wastewater treatment plants (WWTPs) which can be recovered. A prerequisite to determine the theoretical heat recovery potential is an accurate heat balance model for temperature prediction. The insulating effect of foam present on the basin surface and its influence on temperature prediction were assessed in this study. Experiments were carried out to characterize the foam layer and its insulating properties. A refined dynamic temperature prediction model, taking into account the effect of foam, was set up. Simulation studies for a WWTP treating highly concentrated (manure) wastewater revealed that the foam layer had a significant effect on temperature prediction (3.8 ± 0.7 K over the year) and thus on the theoretical heat recovery potential (30% reduction when foam is not considered). Seasonal effects on the individual heat losses and heat gains were assessed. Additionally, the effects of the critical basin temperature above which heat is recovered, foam thickness, surface evaporation rate reduction and the non-absorbed solar radiation on the theoretical heat recovery potential were evaluated. Copyright © 2016 Elsevier Ltd. All rights reserved.

Accurate X-Ray Spectral Predictions: An Advanced Self-Consistent-Field Approach Inspired by Many-Body Perturbation Theory.

Science.gov (United States)

Liang, Yufeng; Vinson, John; Pemmaraju, Sri; Drisdell, Walter S; Shirley, Eric L; Prendergast, David

2017-03-03

Constrained-occupancy delta-self-consistent-field (ΔSCF) methods and many-body perturbation theories (MBPT) are two strategies for obtaining electronic excitations from first principles. Using the two distinct approaches, we study the O 1s core excitations that have become increasingly important for characterizing transition-metal oxides and understanding strong electronic correlation. The ΔSCF approach, in its current single-particle form, systematically underestimates the pre-edge intensity for chosen oxides, despite its success in weakly correlated systems. By contrast, the Bethe-Salpeter equation within MBPT predicts much better line shapes. This motivates one to reexamine the many-electron dynamics of x-ray excitations. We find that the single-particle ΔSCF approach can be rectified by explicitly calculating many-electron transition amplitudes, producing x-ray spectra in excellent agreement with experiments. This study paves the way to accurately predict x-ray near-edge spectral fingerprints for physics and materials science beyond the Bethe-Salpether equation.

Development of a method to accurately calculate the Dpb and quickly predict the strength of a chemical bond

International Nuclear Information System (INIS)

Du, Xia; Zhao, Dong-Xia; Yang, Zhong-Zhi

2013-01-01

Highlights: ► A method from new respect to characterize and measure the bond strength is proposed. ► We calculate the D pb of a series of various bonds to justify our approach. ► A quite good linear relationship of the D pb with the bond lengths for series of various bonds is shown. ► Take the prediction of strengths of C–H and N–H bonds for base pairs in DNA as a practical application of our method. - Abstract: A new approach to characterize and measure bond strength has been developed. First, we propose a method to accurately calculate the potential acting on an electron in a molecule (PAEM) at the saddle point along a chemical bond in situ, denoted by D pb . Then, a direct method to quickly evaluate bond strength is established. We choose some familiar molecules as models for benchmarking this method. As a practical application, the D pb of base pairs in DNA along C–H and N–H bonds are obtained for the first time. All results show that C 7 –H of A–T and C 8 –H of G–C are the relatively weak bonds that are the injured positions in DNA damage. The significance of this work is twofold: (i) A method is developed to calculate D pb of various sizable molecules in situ quickly and accurately; (ii) This work demonstrates the feasibility to quickly predict the bond strength in macromolecules

Accurate deuterium spectroscopy for fundamental studies

Science.gov (United States)

Wcisło, P.; Thibault, F.; Zaborowski, M.; Wójtewicz, S.; Cygan, A.; Kowzan, G.; Masłowski, P.; Komasa, J.; Puchalski, M.; Pachucki, K.; Ciuryło, R.; Lisak, D.

2018-07-01

We present an accurate measurement of the weak quadrupole S(2) 2-0 line in self-perturbed D2 and theoretical ab initio calculations of both collisional line-shape effects and energy of this rovibrational transition. The spectra were collected at the 247-984 Torr pressure range with a frequency-stabilized cavity ring-down spectrometer linked to an optical frequency comb (OFC) referenced to a primary time standard. Our line-shape modeling employed quantum calculations of molecular scattering (the pressure broadening and shift and their speed dependencies were calculated, while the complex frequency of optical velocity-changing collisions was fitted to experimental spectra). The velocity-changing collisions are handled with the hard-sphere collisional kernel. The experimental and theoretical pressure broadening and shift are consistent within 5% and 27%, respectively (the discrepancy for shift is 8% when referred not to the speed averaged value, which is close to zero, but to the range of variability of the speed-dependent shift). We use our high pressure measurement to determine the energy, ν0, of the S(2) 2-0 transition. The ab initio line-shape calculations allowed us to mitigate the expected collisional systematics reaching the 410 kHz accuracy of ν0. We report theoretical determination of ν0 taking into account relativistic and QED corrections up to α5. Our estimation of the accuracy of the theoretical ν0 is 1.3 MHz. We observe 3.4σ discrepancy between experimental and theoretical ν0.

Mass and Position Determination in MEMS Resonant Mass Sensors: Theoretical and Experimental Investigation

KAUST Repository

Bouchaala, Adam M.

2016-12-05

We present a method to determine accurately the position and mass of an entity attached to the surface of an electrostatically actuated clamped-clamped microbeam implemented as a mass sensor. In the theoretical investigation, the microbeam is modeled as a nonlinear Euler-Bernoulli beam and a perturbation technique is used to develop a closed-form expression for the frequency shift due to an added mass at a specific location on the microbeam surface. The experimental investigation was conducted on a microbeam made of Polyimide with a special lower electrode to excite both of the first and second modes of vibration. Using an ink-jet printer, we deposited droplets of polymers with a defined mass and position on the surface of the microbeam and we measured the shifts in its resonance frequencies. The theoretical predictions of the mass and position of the deposited droplets match well with the experimental measurements.

Mass and Position Determination in MEMS Resonant Mass Sensors: Theoretical and Experimental Investigation

KAUST Repository

Bouchaala, Adam M.; Nayfeh, Ali H.; Jaber, Nizar; Younis, Mohammad I.

2016-01-01

We present a method to determine accurately the position and mass of an entity attached to the surface of an electrostatically actuated clamped-clamped microbeam implemented as a mass sensor. In the theoretical investigation, the microbeam is modeled as a nonlinear Euler-Bernoulli beam and a perturbation technique is used to develop a closed-form expression for the frequency shift due to an added mass at a specific location on the microbeam surface. The experimental investigation was conducted on a microbeam made of Polyimide with a special lower electrode to excite both of the first and second modes of vibration. Using an ink-jet printer, we deposited droplets of polymers with a defined mass and position on the surface of the microbeam and we measured the shifts in its resonance frequencies. The theoretical predictions of the mass and position of the deposited droplets match well with the experimental measurements.

Theoretical pKa prediction of the α-phosphate moiety of uridine 5‧-diphosphate-GlcNAc

Science.gov (United States)

Vipperla, Bhavaniprasad; Griffiths, Thomas M.; Wang, Xingyong; Yu, Haibo

2017-01-01

The pKa value of the α-phosphate moiety of uridine 5‧-diphosphate-GlcNAc (UDP-GlcNAc) has been successfully calculated using density functional theory methods in conjunction with the Polarizable Continuum Models. Theoretical methods were benchmarked over a dataset comprising of alkyl phosphates. B3LYP/6-31+G(d,p) calculations using SMD solvation model provide excellent agreement with the experimental data. The predicted pKa for UDP-GlcNAc is consistent with most recent NMR studies but much higher than what it has long been thought to be. The importance of this study is evident that the predicted pKa for UDP-GlcNAc supports its potential role as a catalytic base in the substrate-assisted biocatalysis.

Theoretical and numerical investigations of inverse patchy colloids in the fluid phase

International Nuclear Information System (INIS)

Kalyuzhnyi, Yurij V.; Bianchi, Emanuela; Ferrari, Silvano; Kahl, Gerhard

2015-01-01

We investigate the structural and thermodynamic properties of a new class of patchy colloids, referred to as inverse patchy colloids (IPCs) in their fluid phase via both theoretical methods and simulations. IPCs are nano- or micro- meter sized particles with differently charged surface regions. We extend conventional integral equation schemes to this particular class of systems: our approach is based on the so-called multi-density Ornstein-Zernike equation, supplemented with the associative Percus-Yevick approximation (APY). To validate the accuracy of our framework, we compare the obtained results with data extracted from NpT and NVT Monte Carlo simulations. In addition, other theoretical approaches are used to calculate the properties of the system: the reference hypernetted-chain (RHNC) method and the Barker-Henderson thermodynamic perturbation theory. Both APY and RHNC frameworks provide accurate predictions for the pair distribution functions: APY results are in slightly better agreement with MC data, in particular at lower temperatures where the RHNC solution does not converge

Lamb shift in muonic hydrogen-I. Verification and update of theoretical predictions

International Nuclear Information System (INIS)

Jentschura, U.D.

2011-01-01

Research highlights: → The QED theory of muonic hydrogen energy levels is verified and updated. → Previously obtained results of Pachucki and Borie are confirmed. → The influence of the vacuum polarization potential onto the Bethe logarithm is calculated nonperturbatively. → A model-independent estimate of the Zemach moment correction is given. → Parametrically, the observed discrepancy of theory and experiment is shown to be substantial and large. - Abstract: In view of the recently observed discrepancy of theory and experiment for muonic hydrogen [R. Pohl et al., Nature 466 (2010) 213], we reexamine the theory on which the quantum electrodynamic (QED) predictions are based. In particular, we update the theory of the 2P-2S Lamb shift, by calculating the self-energy of the bound muon in the full Coulomb + vacuum polarization (Uehling) potential. We also investigate the relativistic two-body corrections to the vacuum polarization shift, and we analyze the influence of the shape of the nuclear charge distribution on the proton radius determination. The uncertainty associated with the third Zemach moment 3 > 2 in the determination of the proton radius from the measurement is estimated. An updated theoretical prediction for the 2S-2P transition is given.

Do pseudo-absence selection strategies influence species distribution models and their predictions? An information-theoretic approach based on simulated data

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Guisan Antoine

2009-04-01

Full Text Available Abstract Background Multiple logistic regression is precluded from many practical applications in ecology that aim to predict the geographic distributions of species because it requires absence data, which are rarely available or are unreliable. In order to use multiple logistic regression, many studies have simulated "pseudo-absences" through a number of strategies, but it is unknown how the choice of strategy influences models and their geographic predictions of species. In this paper we evaluate the effect of several prevailing pseudo-absence strategies on the predictions of the geographic distribution of a virtual species whose "true" distribution and relationship to three environmental predictors was predefined. We evaluated the effect of using a real absences b pseudo-absences selected randomly from the background and c two-step approaches: pseudo-absences selected from low suitability areas predicted by either Ecological Niche Factor Analysis: (ENFA or BIOCLIM. We compared how the choice of pseudo-absence strategy affected model fit, predictive power, and information-theoretic model selection results. Results Models built with true absences had the best predictive power, best discriminatory power, and the "true" model (the one that contained the correct predictors was supported by the data according to AIC, as expected. Models based on random pseudo-absences had among the lowest fit, but yielded the second highest AUC value (0.97, and the "true" model was also supported by the data. Models based on two-step approaches had intermediate fit, the lowest predictive power, and the "true" model was not supported by the data. Conclusion If ecologists wish to build parsimonious GLM models that will allow them to make robust predictions, a reasonable approach is to use a large number of randomly selected pseudo-absences, and perform model selection based on an information theoretic approach. However, the resulting models can be expected to have

Accurate Prediction of Coronary Artery Disease Using Bioinformatics Algorithms

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Hajar Shafiee

2016-06-01

Full Text Available Background and Objectives: Cardiovascular disease is one of the main causes of death in developed and Third World countries. According to the statement of the World Health Organization, it is predicted that death due to heart disease will rise to 23 million by 2030. According to the latest statistics reported by Iran’s Minister of health, 3.39% of all deaths are attributed to cardiovascular diseases and 19.5% are related to myocardial infarction. The aim of this study was to predict coronary artery disease using data mining algorithms. Methods: In this study, various bioinformatics algorithms, such as decision trees, neural networks, support vector machines, clustering, etc., were used to predict coronary heart disease. The data used in this study was taken from several valid databases (including 14 data. Results: In this research, data mining techniques can be effectively used to diagnose different diseases, including coronary artery disease. Also, for the first time, a prediction system based on support vector machine with the best possible accuracy was introduced. Conclusion: The results showed that among the features, thallium scan variable is the most important feature in the diagnosis of heart disease. Designation of machine prediction models, such as support vector machine learning algorithm can differentiate between sick and healthy individuals with 100% accuracy.

Mechanical Behaviour of 3D Multi-layer Braided Composites: Experimental, Numerical and Theoretical Study

Science.gov (United States)

Deng, Jian; Zhou, Guangming; Ji, Le; Wang, Xiaopei

2017-12-01

Mechanical properties and failure mechanisms of a newly designed 3D multi-layer braided composites are evaluated by experimental, numerical and theoretical studies. The microstructure of the composites is introduced. The unit cell technique is employed to address the periodic arrangement of the structure. The volume averaging method is used in theoretical solutions while FEM with reasonable periodic boundary conditions and meshing technique in numerical simulations. Experimental studies are also conducted to verify the feasibility of the proposed models. Predicted elastic properties agree well with the experimental data, indicating the feasibility of the proposed models. Numerical evaluation is more accurate than theoretical assessment. Deformations and stress distributions of the unit cell under tension shows displacement and traction continuity, guaranteeing the rationality of the applied periodic boundary conditions. Although compression and tension modulus are close, the compressive strength only reaches 70% of the tension strength. This indicates that the composites can be weakened in compressive loading. Additionally, by analysing the micrograph of fracture faces and strain-stress curves, a brittle failure mechanism is observed both in composites under tension and compression.

A Deep Learning Framework for Robust and Accurate Prediction of ncRNA-Protein Interactions Using Evolutionary Information.

Science.gov (United States)

Yi, Hai-Cheng; You, Zhu-Hong; Huang, De-Shuang; Li, Xiao; Jiang, Tong-Hai; Li, Li-Ping

2018-06-01

The interactions between non-coding RNAs (ncRNAs) and proteins play an important role in many biological processes, and their biological functions are primarily achieved by binding with a variety of proteins. High-throughput biological techniques are used to identify protein molecules bound with specific ncRNA, but they are usually expensive and time consuming. Deep learning provides a powerful solution to computationally predict RNA-protein interactions. In this work, we propose the RPI-SAN model by using the deep-learning stacked auto-encoder network to mine the hidden high-level features from RNA and protein sequences and feed them into a random forest (RF) model to predict ncRNA binding proteins. Stacked assembling is further used to improve the accuracy of the proposed method. Four benchmark datasets, including RPI2241, RPI488, RPI1807, and NPInter v2.0, were employed for the unbiased evaluation of five established prediction tools: RPI-Pred, IPMiner, RPISeq-RF, lncPro, and RPI-SAN. The experimental results show that our RPI-SAN model achieves much better performance than other methods, with accuracies of 90.77%, 89.7%, 96.1%, and 99.33%, respectively. It is anticipated that RPI-SAN can be used as an effective computational tool for future biomedical researches and can accurately predict the potential ncRNA-protein interacted pairs, which provides reliable guidance for biological research. Copyright © 2018 The Author(s). Published by Elsevier Inc. All rights reserved.

Watershed area ratio accurately predicts daily streamflow in nested catchments in the Catskills, New York

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Chris C. Gianfagna

2015-09-01

New hydrological insights for the region: Watershed area ratio was the most important basin parameter for estimating flow at upstream sites based on downstream flow. The area ratio alone explained 93% of the variance in the slopes of relationships between upstream and downstream flows. Regression analysis indicated that flow at any upstream point can be estimated by multiplying the flow at a downstream reference gage by the watershed area ratio. This method accurately predicted upstream flows at area ratios as low as 0.005. We also observed a very strong relationship (R2 = 0.79 between area ratio and flow–flow slopes in non-nested catchments. Our results indicate that a simple flow estimation method based on watershed area ratios is justifiable, and indeed preferred, for the estimation of daily streamflow in ungaged watersheds in the Catskills region.

Accurate and Reliable Prediction of the Binding Affinities of Macrocycles to Their Protein Targets.

Science.gov (United States)

Yu, Haoyu S; Deng, Yuqing; Wu, Yujie; Sindhikara, Dan; Rask, Amy R; Kimura, Takayuki; Abel, Robert; Wang, Lingle

2017-12-12

Macrocycles have been emerging as a very important drug class in the past few decades largely due to their expanded chemical diversity benefiting from advances in synthetic methods. Macrocyclization has been recognized as an effective way to restrict the conformational space of acyclic small molecule inhibitors with the hope of improving potency, selectivity, and metabolic stability. Because of their relatively larger size as compared to typical small molecule drugs and the complexity of the structures, efficient sampling of the accessible macrocycle conformational space and accurate prediction of their binding affinities to their target protein receptors poses a great challenge of central importance in computational macrocycle drug design. In this article, we present a novel method for relative binding free energy calculations between macrocycles with different ring sizes and between the macrocycles and their corresponding acyclic counterparts. We have applied the method to seven pharmaceutically interesting data sets taken from recent drug discovery projects including 33 macrocyclic ligands covering a diverse chemical space. The predicted binding free energies are in good agreement with experimental data with an overall root-mean-square error (RMSE) of 0.94 kcal/mol. This is to our knowledge the first time where the free energy of the macrocyclization of linear molecules has been directly calculated with rigorous physics-based free energy calculation methods, and we anticipate the outstanding accuracy demonstrated here across a broad range of target classes may have significant implications for macrocycle drug discovery.

Towards more accurate and reliable predictions for nuclear applications

International Nuclear Information System (INIS)

Goriely, S.

2015-01-01

The need for nuclear data far from the valley of stability, for applications such as nuclear astrophysics or future nuclear facilities, challenges the robustness as well as the predictive power of present nuclear models. Most of the nuclear data evaluation and prediction are still performed on the basis of phenomenological nuclear models. For the last decades, important progress has been achieved in fundamental nuclear physics, making it now feasible to use more reliable, but also more complex microscopic or semi-microscopic models in the evaluation and prediction of nuclear data for practical applications. In the present contribution, the reliability and accuracy of recent nuclear theories are discussed for most of the relevant quantities needed to estimate reaction cross sections and beta-decay rates, namely nuclear masses, nuclear level densities, gamma-ray strength, fission properties and beta-strength functions. It is shown that nowadays, mean-field models can be tuned at the same level of accuracy as the phenomenological models, renormalized on experimental data if needed, and therefore can replace the phenomenogical inputs in the prediction of nuclear data. While fundamental nuclear physicists keep on improving state-of-the-art models, e.g. within the shell model or ab initio models, nuclear applications could make use of their most recent results as quantitative constraints or guides to improve the predictions in energy or mass domain that will remain inaccessible experimentally. (orig.)

What predicts depression in cardiac patients: sociodemographic factors, disease severity or theoretical vulnerabilities?

Science.gov (United States)

Doyle, F; McGee, H M; Conroy, R M; Delaney, M

2011-05-01

Depression is associated with increased cardiovascular risk in acute coronary syndrome (ACS) patients, but some argue that elevated depression is actually a marker of cardiovascular disease severity. Therefore, disease indices should better predict depression than established theoretical causes of depression (interpersonal life events, reinforcing events, cognitive distortions, type D personality). However, little theory-based research has been conducted in this area. In a cross-sectional design, ACS patients (n = 336) completed questionnaires assessing depression and psychosocial vulnerabilities. Nested logistic regression assessed the relative contribution of demographic or vulnerability factors, or disease indices or vulnerabilities to depression. In multivariate analysis, all vulnerabilities were independent significant predictors of depression (scoring above threshold on any scale, 48%). Demographic variables accounted for vulnerabilities accounting for significantly more (pseudo R² = 0.16, χ²(change) = 150.9, df = 4, p vulnerabilities increased the overall variance explained to 22% (pseudo R² = 0.22, χ² = 58.6, df = 4, p vulnerabilities predicted depression status better than did either demographic or disease indices. The presence of these proximal causes of depression suggests that depression in ACS patients is not simply a result of cardiovascular disease severity.

Feedforward signal prediction for accurate motion systems using digital filters

NARCIS (Netherlands)

Butler, H.

2012-01-01

A positioning system that needs to accurately track a reference can benefit greatly from using feedforward. When using a force actuator, the feedforward needs to generate a force proportional to the reference acceleration, which can be measured by means of an accelerometer or can be created by

Prediction of collision cross section and retention time for broad scope screening in gradient reversed-phase liquid chromatography-ion mobility-high resolution accurate mass spectrometry

DEFF Research Database (Denmark)

Mollerup, Christian Brinch; Mardal, Marie; Dalsgaard, Petur Weihe

2018-01-01

artificial neural networks (ANNs). Prediction was based on molecular descriptors, 827 RTs, and 357 CCS values from pharmaceuticals, drugs of abuse, and their metabolites. ANN models for the prediction of RT or CCS separately were examined, and the potential to predict both from a single model......Exact mass, retention time (RT), and collision cross section (CCS) are used as identification parameters in liquid chromatography coupled to ion mobility high resolution accurate mass spectrometry (LC-IM-HRMS). Targeted screening analyses are now more flexible and can be expanded for suspect...

Mass and position determination in MEMS mass sensors: a theoretical and an experimental investigation

KAUST Repository

Bouchaala, Adam M.

2016-08-31

We present a method to determine accurately the position and mass of an entity attached to the surface of an electrostatically actuated clamped-clamped microbeam implemented as a mass sensor. In the theoretical investigation, the microbeam is modeled as a nonlinear Euler-Bernoulli beam and a perturbation technique is used to develop a closed-form expression for the frequency shift due to an added mass at a specific location on the microbeam surface. The experimental investigation was conducted on a microbeam made of Polyimide with a special lower electrode to excite both of the first and second modes of vibration. Using an ink-jet printer, we deposited droplets of polymers with a defined mass and position on the surface of the microbeam and we measured the shifts in its resonance frequencies. The theoretical predictions of the mass and position of the deposited droplets match well with the experimental measurements.

New accurate theoretical line lists of 12CH4 and 13CH4 in the 0-13400 cm-1 range: Application to the modeling of methane absorption in Titan's atmosphere

Science.gov (United States)

Rey, Michaël; Nikitin, Andrei V.; Bézard, Bruno; Rannou, Pascal; Coustenis, Athena; Tyuterev, Vladimir G.

2018-03-01

The spectrum of methane is very important for the analysis and modeling of Titan's atmosphere but its insufficient knowledge in the near infrared, with the absence of reliable absorption coefficients, is an important limitation. In order to help the astronomer community for analyzing high-quality spectra, we report in the present work the first accurate theoretical methane line lists (T = 50-350 K) of 12CH4 and 13CH4 up to 13400 cm-1 ( > 0.75 μm). These lists are built from extensive variational calculations using our recent ab initio potential and dipole moment surfaces and will be freely accessible via the TheoReTS information system (http://theorets.univ-reims.fr, http://theorets.tsu.ru). Validation of these lists is presented throughout the present paper. For the sample of lines where upper energies were available from published analyses of experimental laboratory 12CH4 spectra, small empirical corrections in positions were introduced that could be useful for future high-resolution applications. We finally apply the TheoRetS line list to model Titan spectra as observed by VIMS and by DISR, respectively onboard Cassini and Huygens. These data are used to check that the TheoReTS line lists are able to model observations. We also make comparisons with other experimental or theoretical line lists. It appears that TheoRetS gives very reliable results better than ExoMol and even than HITRAN2012, except around 1.6 μm where it gives very similar results. We conclude that TheoReTS is suitable to be used for the modeling of planetary radiative transfer and photometry. A re-analysis of spectra recorded by the DISR instrument during the descent of the Huygens probe suggests that the CH4 mixing ratio decreases with altitude in Titan's stratosphere, reaching a value of ∼10-2 above the 110 km altitude.

Accurate microRNA target prediction correlates with protein repression levels

Directory of Open Access Journals (Sweden)

Simossis Victor A

2009-09-01

Full Text Available Abstract Background MicroRNAs are small endogenously expressed non-coding RNA molecules that regulate target gene expression through translation repression or messenger RNA degradation. MicroRNA regulation is performed through pairing of the microRNA to sites in the messenger RNA of protein coding genes. Since experimental identification of miRNA target genes poses difficulties, computational microRNA target prediction is one of the key means in deciphering the role of microRNAs in development and disease. Results DIANA-microT 3.0 is an algorithm for microRNA target prediction which is based on several parameters calculated individually for each microRNA and combines conserved and non-conserved microRNA recognition elements into a final prediction score, which correlates with protein production fold change. Specifically, for each predicted interaction the program reports a signal to noise ratio and a precision score which can be used as an indication of the false positive rate of the prediction. Conclusion Recently, several computational target prediction programs were benchmarked based on a set of microRNA target genes identified by the pSILAC method. In this assessment DIANA-microT 3.0 was found to achieve the highest precision among the most widely used microRNA target prediction programs reaching approximately 66%. The DIANA-microT 3.0 prediction results are available online in a user friendly web server at http://www.microrna.gr/microT

Chaotic advection at large Péclet number: Electromagnetically driven experiments, numerical simulations, and theoretical predictions

International Nuclear Information System (INIS)

Figueroa, Aldo; Meunier, Patrice; Villermaux, Emmanuel; Cuevas, Sergio; Ramos, Eduardo

2014-01-01

We present a combination of experiment, theory, and modelling on laminar mixing at large Péclet number. The flow is produced by oscillating electromagnetic forces in a thin electrolytic fluid layer, leading to oscillating dipoles, quadrupoles, octopoles, and disordered flows. The numerical simulations are based on the Diffusive Strip Method (DSM) which was recently introduced (P. Meunier and E. Villermaux, “The diffusive strip method for scalar mixing in two-dimensions,” J. Fluid Mech. 662, 134–172 (2010)) to solve the advection-diffusion problem by combining Lagrangian techniques and theoretical modelling of the diffusion. Numerical simulations obtained with the DSM are in reasonable agreement with quantitative dye visualization experiments of the scalar fields. A theoretical model based on log-normal Probability Density Functions (PDFs) of stretching factors, characteristic of homogeneous turbulence in the Batchelor regime, allows to predict the PDFs of scalar in agreement with numerical and experimental results. This model also indicates that the PDFs of scalar are asymptotically close to log-normal at late stages, except for the large concentration levels which correspond to low stretching factors

Comparisons of theoretically predicted transport from ion temperature gradient instabilities to L-mode tokamak experiments

International Nuclear Information System (INIS)

Kotschenreuther, M.; Wong, H.V.; Lyster, P.L.; Berk, H.L.; Denton, R.; Miner, W.H.; Valanju, P.

1991-12-01

The theoretical transport from kinetic micro-instabilities driven by ion temperature gradients is a sheared slab is compared to experimentally inferred transport in L-mode tokamaks. Low noise gyrokinetic simulation techniques are used to obtain the ion thermal transport coefficient X. This X is much smaller than in experiments, and so cannot explain L-mode confinement. Previous predictions based on fluid models gave much greater X than experiments. Linear and nonlinear comparisons with the fluid model show that it greatly overestimates transport for experimental parameters. In addition, disagreements among previous analytic and simulation calculations of X in the fluid model are reconciled

Measurement and prediction of thermochemical history effects on sensitization development in austenitic stainless steels

International Nuclear Information System (INIS)

Bruemmer, S.M.; Charlot, L.A.

1985-11-01

The effects of thermal and thermomechanical treatments on sensitization development in Type 304 and 316 stainless steels have been measured and compared to model predictions. Sensitization development resulting from isothermal, continuous cooling and pipe welding treatments has been evaluated. An empirically modified, theoretically based model is shown to accurately predict material degree of sensitization (DOS) as expressed by the electrochemical potentiokinetic reactivation (EPR) test after both simple and complex treatments. Material DOS is also examined using analytical electron microscopy to document grain boundary chromium depletion and is compared to EPR test results

Improvement of a land surface model for accurate prediction of surface energy and water balances

International Nuclear Information System (INIS)

Katata, Genki

2009-02-01

In order to predict energy and water balances between the biosphere and atmosphere accurately, sophisticated schemes to calculate evaporation and adsorption processes in the soil and cloud (fog) water deposition on vegetation were implemented in the one-dimensional atmosphere-soil-vegetation model including CO 2 exchange process (SOLVEG2). Performance tests in arid areas showed that the above schemes have a significant effect on surface energy and water balances. The framework of the above schemes incorporated in the SOLVEG2 and instruction for running the model are documented. With further modifications of the model to implement the carbon exchanges between the vegetation and soil, deposition processes of materials on the land surface, vegetation stress-growth-dynamics etc., the model is suited to evaluate an effect of environmental loads to ecosystems by atmospheric pollutants and radioactive substances under climate changes such as global warming and drought. (author)

Fundamental studies of aluminum corrosion in acidic and basic environments: Theoretical predictions and experimental observations

International Nuclear Information System (INIS)

Lashgari, Mohsen; Malek, Ali M.

2010-01-01

Using quantum electrochemical approaches based on density functional theory and cluster/polarized continuum model, we investigated the corrosion behavior of aluminum in HCl and NaOH media containing phenol inhibitor. In this regard, we determined the geometry and electronic structure of the species at metal/solution interface. The investigations revealed that the interaction energies of hydroxide corrosive agents with aluminum surface should be more negative than those of chloride ones. The inhibitor adsorption in acid is more likely to have a physical nature while it appears as though to be chemical in basic media. To verify these predictions, using Tafel plots, we studied the phenomena from experimental viewpoint. The studies confirmed that the rate of corrosion in alkaline solution is substantially greater than in HCl media. Moreover, phenol is a potential-molecule having mixed-type inhibition mechanism. The relationship between inhibitory action and molecular parameters was discussed and the activity in alkaline media was also theoretically anticipated. This prediction was in accord with experiment.

Integrating metabolic performance, thermal tolerance, and plasticity enables for more accurate predictions on species vulnerability to acute and chronic effects of global warming.

Science.gov (United States)

Magozzi, Sarah; Calosi, Piero

2015-01-01

Predicting species vulnerability to global warming requires a comprehensive, mechanistic understanding of sublethal and lethal thermal tolerances. To date, however, most studies investigating species physiological responses to increasing temperature have focused on the underlying physiological traits of either acute or chronic tolerance in isolation. Here we propose an integrative, synthetic approach including the investigation of multiple physiological traits (metabolic performance and thermal tolerance), and their plasticity, to provide more accurate and balanced predictions on species and assemblage vulnerability to both acute and chronic effects of global warming. We applied this approach to more accurately elucidate relative species vulnerability to warming within an assemblage of six caridean prawns occurring in the same geographic, hence macroclimatic, region, but living in different thermal habitats. Prawns were exposed to four incubation temperatures (10, 15, 20 and 25 °C) for 7 days, their metabolic rates and upper thermal limits were measured, and plasticity was calculated according to the concept of Reaction Norms, as well as Q10 for metabolism. Compared to species occupying narrower/more stable thermal niches, species inhabiting broader/more variable thermal environments (including the invasive Palaemon macrodactylus) are likely to be less vulnerable to extreme acute thermal events as a result of their higher upper thermal limits. Nevertheless, they may be at greater risk from chronic exposure to warming due to the greater metabolic costs they incur. Indeed, a trade-off between acute and chronic tolerance was apparent in the assemblage investigated. However, the invasive species P. macrodactylus represents an exception to this pattern, showing elevated thermal limits and plasticity of these limits, as well as a high metabolic control. In general, integrating multiple proxies for species physiological acute and chronic responses to increasing

How Accurately can we Calculate Thermal Systems?

International Nuclear Information System (INIS)

Cullen, D; Blomquist, R N; Dean, C; Heinrichs, D; Kalugin, M A; Lee, M; Lee, Y; MacFarlan, R; Nagaya, Y; Trkov, A

2004-01-01

I would like to determine how accurately a variety of neutron transport code packages (code and cross section libraries) can calculate simple integral parameters, such as K eff , for systems that are sensitive to thermal neutron scattering. Since we will only consider theoretical systems, we cannot really determine absolute accuracy compared to any real system. Therefore rather than accuracy, it would be more precise to say that I would like to determine the spread in answers that we obtain from a variety of code packages. This spread should serve as an excellent indicator of how accurately we can really model and calculate such systems today. Hopefully, eventually this will lead to improvements in both our codes and the thermal scattering models that they use in the future. In order to accomplish this I propose a number of extremely simple systems that involve thermal neutron scattering that can be easily modeled and calculated by a variety of neutron transport codes. These are theoretical systems designed to emphasize the effects of thermal scattering, since that is what we are interested in studying. I have attempted to keep these systems very simple, and yet at the same time they include most, if not all, of the important thermal scattering effects encountered in a large, water-moderated, uranium fueled thermal system, i.e., our typical thermal reactors

Recent progress in predicting structural and electronic properties of organic solids with the van der Waals density functional

Energy Technology Data Exchange (ETDEWEB)

Yanagisawa, Susumu, E-mail: shou@sci.u-ryukyu.ac.jp [Department of Physics and Earth Sciences, Faculty of Science, University of the Ryukyus, 1 Senbaru, Nishihara, Okinawa 903-0213 (Japan); Okuma, Koji; Inaoka, Takeshi [Department of Physics and Earth Sciences, Faculty of Science, University of the Ryukyus, 1 Senbaru, Nishihara, Okinawa 903-0213 (Japan); Hamada, Ikutaro, E-mail: Hamada.Ikutaro@nims.go.jp [International Center for Materials Nanoarchitectonics (MANA), National Institute for Materials Science (NIMS), Tsukuba 305-0044 (Japan)

2015-10-01

Highlights: • Review of theoretical studies on organic solids with the density-functional methods. • van der Waals (vdW)-inclusive methods to predict cohesive properties of oligoacenes. • A variant of the vdW density functional describes the structures accurately. • The molecular configuration and conformation crucially affects the band dispersion. - Abstract: We review recent studies on electronic properties of the organic solids with the first-principles electronic structure methods, with the emphasis on the roles of the intermolecular van der Waals (vdW) interaction in electronic properties of the organic semiconductors. After a brief summary of the recent vdW inclusive first-principle theoretical methods, we discuss their performance in predicting cohesive properties of oligoacene crystals as examples of organic crystals. We show that a variant of the van der Waals density functional describes structure and energetics of organic crystals accurately. In addition, we review our recent study on the zinc phthalocyanine crystal and discuss the importance of the intermolecular distance and orientational angle in the band dispersion. Finally, we draw some general conclusions and the future perspectives.

Recent progress in predicting structural and electronic properties of organic solids with the van der Waals density functional

International Nuclear Information System (INIS)

Yanagisawa, Susumu; Okuma, Koji; Inaoka, Takeshi; Hamada, Ikutaro

2015-01-01

Highlights: • Review of theoretical studies on organic solids with the density-functional methods. • van der Waals (vdW)-inclusive methods to predict cohesive properties of oligoacenes. • A variant of the vdW density functional describes the structures accurately. • The molecular configuration and conformation crucially affects the band dispersion. - Abstract: We review recent studies on electronic properties of the organic solids with the first-principles electronic structure methods, with the emphasis on the roles of the intermolecular van der Waals (vdW) interaction in electronic properties of the organic semiconductors. After a brief summary of the recent vdW inclusive first-principle theoretical methods, we discuss their performance in predicting cohesive properties of oligoacene crystals as examples of organic crystals. We show that a variant of the van der Waals density functional describes structure and energetics of organic crystals accurately. In addition, we review our recent study on the zinc phthalocyanine crystal and discuss the importance of the intermolecular distance and orientational angle in the band dispersion. Finally, we draw some general conclusions and the future perspectives.

Can radiation therapy treatment planning system accurately predict surface doses in postmastectomy radiation therapy patients?

International Nuclear Information System (INIS)

Wong, Sharon; Back, Michael; Tan, Poh Wee; Lee, Khai Mun; Baggarley, Shaun; Lu, Jaide Jay

2012-01-01

Skin doses have been an important factor in the dose prescription for breast radiotherapy. Recent advances in radiotherapy treatment techniques, such as intensity-modulated radiation therapy (IMRT) and new treatment schemes such as hypofractionated breast therapy have made the precise determination of the surface dose necessary. Detailed information of the dose at various depths of the skin is also critical in designing new treatment strategies. The purpose of this work was to assess the accuracy of surface dose calculation by a clinically used treatment planning system and those measured by thermoluminescence dosimeters (TLDs) in a customized chest wall phantom. This study involved the construction of a chest wall phantom for skin dose assessment. Seven TLDs were distributed throughout each right chest wall phantom to give adequate representation of measured radiation doses. Point doses from the CMS Xio® treatment planning system (TPS) were calculated for each relevant TLD positions and results correlated. There were no significant difference between measured absorbed dose by TLD and calculated doses by the TPS (p > 0.05 (1-tailed). Dose accuracy of up to 2.21% was found. The deviations from the calculated absorbed doses were overall larger (3.4%) when wedges and bolus were used. 3D radiotherapy TPS is a useful and accurate tool to assess the accuracy of surface dose. Our studies have shown that radiation treatment accuracy expressed as a comparison between calculated doses (by TPS) and measured doses (by TLD dosimetry) can be accurately predicted for tangential treatment of the chest wall after mastectomy.

Comparison of pause predictions of two sequence-dependent transcription models

International Nuclear Information System (INIS)

Bai, Lu; Wang, Michelle D

2010-01-01

Two recent theoretical models, Bai et al (2004, 2007) and Tadigotla et al (2006), formulated thermodynamic explanations of sequence-dependent transcription pausing by RNA polymerase (RNAP). The two models differ in some basic assumptions and therefore make different yet overlapping predictions for pause locations, and different predictions on pause kinetics and mechanisms. Here we present a comprehensive comparison of the two models. We show that while they have comparable predictive power of pause locations at low NTP concentrations, the Bai et al model is more accurate than Tadigotla et al at higher NTP concentrations. The pausing kinetics predicted by Bai et al is also consistent with time-course transcription reactions, while Tadigotla et al is unsuited for this type of kinetic prediction. More importantly, the two models in general predict different pausing mechanisms even for the same pausing sites, and the Bai et al model provides an explanation more consistent with recent single molecule observations

Theoretical prediction of thermodynamic activities of liquid Au-Sn-X (X=Bi, Sb, Zn) solder systems

Energy Technology Data Exchange (ETDEWEB)

Awe, O.E., E-mail: draweoe2004@yahoo.com [Department of Physics, University of Ibadan, Ibadan (Nigeria); Department of Physics and Engineering Physics, Obafemi Awolowo University, Ile-Ife (Nigeria); Oshakuade, O.M. [Department of Physics, University of Ibadan, Ibadan (Nigeria)

2017-02-15

Molecular interaction volume model has been theoretically used to predict the thermodynamic activities of tin in Au-Sn-Bi and Au-Sn-Sb and the thermodynamic activity of zinc in Au-Sn-Zn at experimental temperatures 800 K, 873 K and 973 K, respectively. On the premise of agreement between the predicted and experimental values, we predicted the activities of the remaining two components in each of the three systems. This prediction was extended from three cross-sections to five cross-sections, and to temperature range 400–600 K, relevant for applications. Iso-activities were plotted. Results show that addition of tin reduces the tendency for chemical short range order in both Au-Sb and Au-Zn systems, while addition of gold and bismuth, respectively, reduce the tendency for chemical short range order in Sn-Sb and Au-Sn systems. Also, we found that, in the desired high-temperature region for applications, while a combination of chemical order and miscibility of components exist in both Au-Sn-Bi and Au-Sn-Zn systems, only chemical order exist in the Au-Sn-Sb system. Results, further show that increase in temperature reduces the phase separation tendency in Au-Sn-Bi system.

Testing by photometric measurement and camera study of theoretical prediction of microvolume universal sessile dropshape

International Nuclear Information System (INIS)

Smith, S R P; O'Neill, M; McMillan, N D; Arthure, K; Smith, S; Riedel, S

2011-01-01

The approach to the theory of sessile dropshapes held on a cylindrical drophead is discussed. It reveals an 'undifferentiable' universal micro-dropshape for volumes below 3μL. Camera studies demonstrate the veracity of this prediction exploited in the design of a new microvolume spectrometer. The mean pathlength of light injected through a microvolume sessile drop has been determined both from the model and from experiment. Drop volumes determine accurately the mean pathlength and with this Beer's law relationship is experimentally confirmed. The Transmitted Light Drop Analyser uses this universal 'natural cuvette' to deliver both high-performance UV spectra and absorbance measurements at discrete wavelengths.

Computer simulation for prediction of performance and thermodynamic parameters of high energy materials

International Nuclear Information System (INIS)

Muthurajan, H.; Sivabalan, R.; Talawar, M.B.; Asthana, S.N.

2004-01-01

A new code viz., Linear Output Thermodynamic User-friendly Software for Energetic Systems (LOTUSES) developed during this work predicts the theoretical performance parameters such as density, detonation factor, velocity of detonation, detonation pressure and thermodynamic properties such as heat of detonation, heat of explosion, volume of explosion gaseous products. The same code also assists in the prediction of possible explosive decomposition products after explosion and power index. The developed code has been validated by calculating the parameters of standard explosives such as TNT, PETN, RDX, and HMX. Theoretically predicated parameters are accurate to the order of ±5% deviation. To the best of our knowledge, no such code is reported in literature which can predict a wide range of characteristics of known/unknown explosives with minimum input parameters. The code can be used to obtain thermochemical and performance parameters of high energy materials (HEMs) with reasonable accuracy. The code has been developed in Visual Basic having enhanced windows environment, and thereby advantages over the conventional codes, written in Fortran. The theoretically predicted HEMs performance can be directly printed as well as stored in text (.txt) or HTML (.htm) or Microsoft Word (.doc) or Adobe Acrobat (.pdf) format in the hard disk. The output can also be copied into the Random Access Memory as clipboard text which can be imported/pasted in other software as in the case of other codes

The First Galaxies Theoretical Predictions and Observational Clues

CERN Document Server

Mobasher, Bahram; Bromm, Volker

2013-01-01

New observations of the period between the cosmic recombination and the end of reionization are posing intriguing questions about where the first generations of stars were formed, how the first galaxies were assembled, whether these galaxies have low redshift counterparts, and what role the early galaxies played in the reionization process. Combining the new observational data with theoretical models can shed new light on open issues regarding the star formation process, its role in the reionization of the Universe, and the metal enrichment in galaxies at those early epochs. This volume brings together leading experts in the field to discuss our current level of understanding and what may come in the near future as our observational as well as theoretical tools improve. The book confronts the theory of how the first stars, black holes, and galaxies formed with current and planned observations. This synthesis is very timely, just ahead of the establishment of major new facilities, such as the James Webb Space ...

Theoretical model for the hydrogen-material interaction as a basis for prediction of the material mechanical properties

International Nuclear Information System (INIS)

Indeitsev, D.A.; Polyanskiy, V.A.; Sukhanov, A.A.; Belyaev, A.A.

2009-01-01

The natural law concentration of hydrogen inside the materials has a distribution over the different binding energies. This distribution is changing under the mechanical tension. The model of interaction of the small hydrogen concentration with materials provides one with an instrument for modeling the materials fatigue and destruction, as well as the prediction of material properties during exploitation. The well-known models are of the phenomenological nature. However if one takes into account the physical mechanism then one obtains an accurate model and the instrument for the reliable prediction. The two-continuum model of the solid material is a substantiation for the present study. This model describes the interaction between the low concentration of hydrogen and the material. The redistribution of the hydrogen between the different binding energy levels is taken into account, too

A simple, fast, and accurate thermodynamic-based approach for transfer and prediction of gas chromatography retention times between columns and instruments Part III: Retention time prediction on target column.

Science.gov (United States)

Hou, Siyuan; Stevenson, Keisean A J M; Harynuk, James J

2018-03-27

This is the third part of a three-part series of papers. In Part I, we presented a method for determining the actual effective geometry of a reference column as well as the thermodynamic-based parameters of a set of probe compounds in an in-house mixture. Part II introduced an approach for estimating the actual effective geometry of a target column by collecting retention data of the same mixture of probe compounds on the target column and using their thermodynamic parameters, acquired on the reference column, as a bridge between both systems. Part III, presented here, demonstrates the retention time transfer and prediction from the reference column to the target column using experimental data for a separate mixture of compounds. To predict the retention time of a new compound, we first estimate its thermodynamic-based parameters on the reference column (using geometric parameters determined previously). The compound's retention time on a second column (of previously determined geometry) is then predicted. The models and the associated optimization algorithms were tested using simulated and experimental data. The accuracy of predicted retention times shows that the proposed approach is simple, fast, and accurate for retention time transfer and prediction between gas chromatography columns. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Unilateral Prostate Cancer Cannot be Accurately Predicted in Low-Risk Patients

International Nuclear Information System (INIS)

Isbarn, Hendrik; Karakiewicz, Pierre I.; Vogel, Susanne

2010-01-01

Purpose: Hemiablative therapy (HAT) is increasing in popularity for treatment of patients with low-risk prostate cancer (PCa). The validity of this therapeutic modality, which exclusively treats PCa within a single prostate lobe, rests on accurate staging. We tested the accuracy of unilaterally unremarkable biopsy findings in cases of low-risk PCa patients who are potential candidates for HAT. Methods and Materials: The study population consisted of 243 men with clinical stage ≤T2a, a prostate-specific antigen (PSA) concentration of <10 ng/ml, a biopsy-proven Gleason sum of ≤6, and a maximum of 2 ipsilateral positive biopsy results out of 10 or more cores. All men underwent a radical prostatectomy, and pathology stage was used as the gold standard. Univariable and multivariable logistic regression models were tested for significant predictors of unilateral, organ-confined PCa. These predictors consisted of PSA, %fPSA (defined as the quotient of free [uncomplexed] PSA divided by the total PSA), clinical stage (T2a vs. T1c), gland volume, and number of positive biopsy cores (2 vs. 1). Results: Despite unilateral stage at biopsy, bilateral or even non-organ-confined PCa was reported in 64% of all patients. In multivariable analyses, no variable could clearly and independently predict the presence of unilateral PCa. This was reflected in an overall accuracy of 58% (95% confidence interval, 50.6-65.8%). Conclusions: Two-thirds of patients with unilateral low-risk PCa, confirmed by clinical stage and biopsy findings, have bilateral or non-organ-confined PCa at radical prostatectomy. This alarming finding questions the safety and validity of HAT.

Combining resummed Higgs predictions across jet bins

Energy Technology Data Exchange (ETDEWEB)

Boughezal, Radja [Argonne National Laboratory, IL (United States). High Energy Physics Division; Liu, Xiaohui; Petriello, Frank [Argonne National Laboratory, IL (United States). High Energy Physics Division; Northwestern Univ., Evanston, IL (United States). Dept. of Physics and Astronomy; Tackmann, Frank J. [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); Walsh, Jonathan R. [California Univ., Berkeley, CA (United States). Ernest Orlando Lawrence Berkeley Laboratory; California Univ., Berkeley, CA (United States). Center for Theoretical Physics

2013-12-15

Experimental analyses often use jet binning to distinguish between different kinematic regimes and separate contributions from background processes. To accurately model theoretical uncertainties in these measurements, a consistent description of the jet bins is required. We present a complete framework for the combination of resummed results for production processes in different exclusive jet bins, focusing on Higgs production in gluon fusion as an example. We extend the resummation of the H+1-jet cross section into the challenging low transverse momentum region, lowering the uncertainties considerably. We provide combined predictions with resummation for cross sections in the H+0-jet and H+1-jet bins, and give an improved theory covariance matrix for use in experimental studies. We estimate that the relevant theoretical uncertainties on the signal strength in the H{yields}WW{sup *} analysis are reduced by nearly a factor of 2 compared to the current value.

Experimental data and theoretical predictions for the rate of electrophoretic clarification of colloidal suspensions

Energy Technology Data Exchange (ETDEWEB)

Johnson, T.J.; Davis, E.J.

2000-05-01

An experimental and theoretical investigation of the electrophoretic clarification rate of colloidal suspensions was conducted. The suspensions included a coal-washing effluent and a model system of TiO{sub 2} particles. A parametric study of TiO{sub 2} suspensions was performed to validate and analysis of the electrophoretic motion of the clarification front formed between a clear zone and the suspension. To measure the electric field strength needed in the prediction of the location of the front, a moveable probe and salt bridge were connected to a reference electrode. Using the measured electric field strengths, it was found that the numerical solution to the unit cell electrophoresis model agrees with the measured clarification rates. For suspensions with moderately thick electric double layers and high particle volume fractions the deviations from classical Smoluchowski theory are substantial, and the numerical analysis is in somewhat better agreement with the data than a prior solution of the problem. The numerical model reduces to the predictions of previous theories as the thickness of the electric double layer decreases, and it is in good agreement with the clarification rate measured for a coal-washing effluent suspension with thin electric double layers.

Accurate prediction of stability changes in protein mutants by combining machine learning with structure based computational mutagenesis.

Science.gov (United States)

Masso, Majid; Vaisman, Iosif I

2008-09-15

Accurate predictive models for the impact of single amino acid substitutions on protein stability provide insight into protein structure and function. Such models are also valuable for the design and engineering of new proteins. Previously described methods have utilized properties of protein sequence or structure to predict the free energy change of mutants due to thermal (DeltaDeltaG) and denaturant (DeltaDeltaG(H2O)) denaturations, as well as mutant thermal stability (DeltaT(m)), through the application of either computational energy-based approaches or machine learning techniques. However, accuracy associated with applying these methods separately is frequently far from optimal. We detail a computational mutagenesis technique based on a four-body, knowledge-based, statistical contact potential. For any mutation due to a single amino acid replacement in a protein, the method provides an empirical normalized measure of the ensuing environmental perturbation occurring at every residue position. A feature vector is generated for the mutant by considering perturbations at the mutated position and it's ordered six nearest neighbors in the 3-dimensional (3D) protein structure. These predictors of stability change are evaluated by applying machine learning tools to large training sets of mutants derived from diverse proteins that have been experimentally studied and described. Predictive models based on our combined approach are either comparable to, or in many cases significantly outperform, previously published results. A web server with supporting documentation is available at http://proteins.gmu.edu/automute.

Theoretical predictions for α -decay chains of 118 290 -298Og isotopes using a finite-range nucleon-nucleon interaction

Science.gov (United States)

Ismail, M.; Adel, A.

2018-04-01

The α -decay half-lives of the recently synthesized superheavy nuclei (SHN) are investigated by employing the density dependent cluster model. A realistic nucleon-nucleon (NN ) interaction with a finite-range exchange part is used to calculate the microscopic α -nucleus potential in the well-established double-folding model. The calculated potential is then implemented to find both the assault frequency and the penetration probability of the α particle by means of the Wentzel-Kramers-Brillouin (WKB) approximation in combination with the Bohr-Sommerfeld quantization condition. The calculated values of α -decay half-lives of the recently synthesized Og isotopes and its decay products are in good agreement with the experimental data. Moreover, the calculated values of α -decay half-lives have been compared with those values evaluated using other theoretical models, and it was found that our theoretical values match well with their counterparts. The competition between α decay and spontaneous fission is investigated and predictions for possible decay modes for the unknown nuclei 118 290 -298Og are presented. We studied the behavior of the α -decay half-lives of Og isotopes and their decay products as a function of the mass number of the parent nuclei. We found that the behavior of the curves is governed by proton and neutron magic numbers found from previous studies. The proton numbers Z =114 , 116, 108, 106 and the neutron numbers N =172 , 164, 162, 158 show some magic character. We hope that the theoretical prediction of α -decay chains provides a new perspective to experimentalists.

Precise predictions for V + jets dark matter backgrounds

Energy Technology Data Exchange (ETDEWEB)

Lindert, J.M.; Glover, N.; Morgan, T.A. [University of Durham, Department of Physics, Institute for Particle Physics Phenomenology, Durham (United Kingdom); Pozzorini, S.; Gehrmann, T.; Schoenherr, M. [Universitaet Zuerich, Physik-Institut, Zurich (Switzerland); Boughezal, R. [Argonne National Laboratory, High Energy Physics Division, Argonne, IL (United States); Campbell, J.M. [Fermilab, Batavia, IL (United States); Denner, A. [Universitaet Wuerzburg, Institut fuer Theoretische Physik und Astrophysik, Wuerzburg (Germany); Dittmaier, S.; Maierhoefer, P. [Albert-Ludwigs-Universitaet Freiburg, Physikalisches Institut, Freiburg (Germany); Gehrmann-De Ridder, A. [Universitaet Zuerich, Physik-Institut, Zurich (Switzerland); Institute for Theoretical Physics, ETH, Zurich (Switzerland); Huss, A. [Institute for Theoretical Physics, ETH, Zurich (Switzerland); Kallweit, S.; Mangano, M.L.; Salam, G.P. [CERN, Theoretical Physics Department, Geneva (Switzerland); Mueck, A. [RWTH Aachen University, Institut fuer Theoretische Teilchenphysik und Kosmologie, Aachen (Germany); Petriello, F. [Argonne National Laboratory, High Energy Physics Division, Argonne, IL (United States); Northwestern University, Department of Physics and Astronomy, Evanston, IL (United States); Williams, C. [University at Buffalo, The State University of New York, Department of Physics, Buffalo (United States)

2017-12-15

High-energy jets recoiling against missing transverse energy (MET) are powerful probes of dark matter at the LHC. Searches based on large MET signatures require a precise control of the Z(ν anti ν) + jet background in the signal region. This can be achieved by taking accurate data in control regions dominated by Z(l{sup +}l{sup -}) + jet, W(lν) + jet and γ + jet production, and extrapolating to the Z(ν anti ν) + jet background by means of precise theoretical predictions. In this context, recent advances in perturbative calculations open the door to significant sensitivity improvements in dark matter searches. In this spirit, we present a combination of state-of-the-art calculations for all relevant V + jets processes, including throughout NNLO QCD corrections and NLO electroweak corrections supplemented by Sudakov logarithms at two loops. Predictions at parton level are provided together with detailed recommendations for their usage in experimental analyses based on the reweighting of Monte Carlo samples. Particular attention is devoted to the estimate of theoretical uncertainties in the framework of dark matter searches, where subtle aspects such as correlations across different V + jet processes play a key role. The anticipated theoretical uncertainty in the Z(ν anti ν) + jet background is at the few percent level up to the TeV range. (orig.)

Theoretical prediction of ion conductivity in solid state HfO2

Science.gov (United States)

Zhang, Wei; Chen, Wen-Zhou; Sun, Jiu-Yu; Jiang, Zhen-Yi

2013-01-01

A theoretical prediction of ion conductivity for solid state HfO2 is carried out in analogy to ZrO2 based on the density functional calculation. Geometric and electronic structures of pure bulks exhibit similarity for the two materials. Negative formation enthalpy and negative vacancy formation energy are found for YSH (yttria-stabilized hafnia) and YSZ (yttria-stabilized zirconia), suggesting the stability of both materials. Low activation energies (below 0.7 eV) of diffusion are found in both materials, and YSH's is a little higher than that of YSZ. In addition, for both HfO2 and ZrO2, the supercells with native oxygen vacancies are also studied. The so-called defect states are observed in the supercells with neutral and +1 charge native vacancy but not in the +2 charge one. It can give an explanation to the relatively lower activation energies of yttria-doped oxides and +2 charge vacancy supercells. A brief discussion is presented to explain the different YSH ion conductivities in the experiment and obtained by us, and we attribute this to the different ion vibrations at different temperatures.

Combining Mean and Standard Deviation of Hounsfield Unit Measurements from Preoperative CT Allows More Accurate Prediction of Urinary Stone Composition Than Mean Hounsfield Units Alone.

Science.gov (United States)

Tailly, Thomas; Larish, Yaniv; Nadeau, Brandon; Violette, Philippe; Glickman, Leonard; Olvera-Posada, Daniel; Alenezi, Husain; Amann, Justin; Denstedt, John; Razvi, Hassan

2016-04-01

The mineral composition of a urinary stone may influence its surgical and medical treatment. Previous attempts at identifying stone composition based on mean Hounsfield Units (HUm) have had varied success. We aimed to evaluate the additional use of standard deviation of HU (HUsd) to more accurately predict stone composition. We identified patients from two centers who had undergone urinary stone treatment between 2006 and 2013 and had mineral stone analysis and a computed tomography (CT) available. HUm and HUsd of the stones were compared with ANOVA. Receiver operative characteristic analysis with area under the curve (AUC), Youden index, and likelihood ratio calculations were performed. Data were available for 466 patients. The major components were calcium oxalate monohydrate (COM), uric acid, hydroxyapatite, struvite, brushite, cystine, and CO dihydrate (COD) in 41.4%, 19.3%, 12.4%, 7.5%, 5.8%, 5.4%, and 4.7% of patients, respectively. The HUm of UA and Br was significantly lower and higher than the HUm of any other stone type, respectively. HUm and HUsd were most accurate in predicting uric acid with an AUC of 0.969 and 0.851, respectively. The combined use of HUm and HUsd resulted in increased positive predictive value and higher likelihood ratios for identifying a stone's mineral composition for all stone types but COM. To the best of our knowledge, this is the first report of CT data aiding in the prediction of brushite stone composition. Both HUm and HUsd can help predict stone composition and their combined use results in higher likelihood ratios influencing probability.

Dynamics of Flexible MLI-type Debris for Accurate Orbit Prediction

Science.gov (United States)

2014-09-01

debris for accurate propagation under perturbations”, in Proceedings of 65th International Astronautical Congress (IAC 2014), Toronto, Canada , 2014...Surveillance Network ( SSN ) was able to detect more than 900 pieces of debris that were at risk to damage operational spacecraft. In February 10, 2009...created two large debris clouds and the SSN reported that 382 pieces of debris from Iridium 33 and 893 pieces from Cosmos 2251 were created, and

An Accurate GPS-IMU/DR Data Fusion Method for Driverless Car Based on a Set of Predictive Models and Grid Constraints.

Science.gov (United States)

Wang, Shiyao; Deng, Zhidong; Yin, Gang

2016-02-24

A high-performance differential global positioning system (GPS)  receiver with real time kinematics provides absolute localization for driverless cars. However, it is not only susceptible to multipath effect but also unable to effectively fulfill precise error correction in a wide range of driving areas. This paper proposes an accurate GPS-inertial measurement unit (IMU)/dead reckoning (DR) data fusion method based on a set of predictive models and occupancy grid constraints. First, we employ a set of autoregressive and moving average (ARMA) equations that have different structural parameters to build maximum likelihood models of raw navigation. Second, both grid constraints and spatial consensus checks on all predictive results and current measurements are required to have removal of outliers. Navigation data that satisfy stationary stochastic process are further fused to achieve accurate localization results. Third, the standard deviation of multimodal data fusion can be pre-specified by grid size. Finally, we perform a lot of field tests on a diversity of real urban scenarios. The experimental results demonstrate that the method can significantly smooth small jumps in bias and considerably reduce accumulated position errors due to DR. With low computational complexity, the position accuracy of our method surpasses existing state-of-the-arts on the same dataset and the new data fusion method is practically applied in our driverless car.

An Accurate GPS-IMU/DR Data Fusion Method for Driverless Car Based on a Set of Predictive Models and Grid Constraints

Directory of Open Access Journals (Sweden)

Shiyao Wang

2016-02-01

Full Text Available A high-performance differential global positioning system (GPS  receiver with real time kinematics provides absolute localization for driverless cars. However, it is not only susceptible to multipath effect but also unable to effectively fulfill precise error correction in a wide range of driving areas. This paper proposes an accurate GPS–inertial measurement unit (IMU/dead reckoning (DR data fusion method based on a set of predictive models and occupancy grid constraints. First, we employ a set of autoregressive and moving average (ARMA equations that have different structural parameters to build maximum likelihood models of raw navigation. Second, both grid constraints and spatial consensus checks on all predictive results and current measurements are required to have removal of outliers. Navigation data that satisfy stationary stochastic process are further fused to achieve accurate localization results. Third, the standard deviation of multimodal data fusion can be pre-specified by grid size. Finally, we perform a lot of field tests on a diversity of real urban scenarios. The experimental results demonstrate that the method can significantly smooth small jumps in bias and considerably reduce accumulated position errors due to DR. With low computational complexity, the position accuracy of our method surpasses existing state-of-the-arts on the same dataset and the new data fusion method is practically applied in our driverless car.

How accurate is anatomic limb alignment in predicting mechanical limb alignment after total knee arthroplasty?

Science.gov (United States)

Lee, Seung Ah; Choi, Sang-Hee; Chang, Moon Jong

2015-10-27

Anatomic limb alignment often differs from mechanical limb alignment after total knee arthroplasty (TKA). We sought to assess the accuracy, specificity, and sensitivity for each of three commonly used ranges for anatomic limb alignment (3-9°, 5-10° and 2-10°) in predicting an acceptable range (neutral ± 3°) for mechanical limb alignment after TKA. We also assessed whether the accuracy of anatomic limb alignment was affected by anatomic variation. This retrospective study included 314 primary TKAs. The alignment of the limb was measured with both anatomic and mechanical methods of measurement. We also measured anatomic variation, including the femoral bowing angle, tibial bowing angle, and neck-shaft angle of the femur. All angles were measured on the same full-length standing anteroposterior radiographs. The accuracy, specificity, and sensitivity for each range of anatomic limb alignment were calculated and compared using mechanical limb alignment as the reference standard. The associations between the accuracy of anatomic limb alignment and anatomic variation were also determined. The range of 2-10° for anatomic limb alignment showed the highest accuracy, but it was only 73 % (3-9°, 65 %; 5-10°, 67 %). The specificity of the 2-10° range was 81 %, which was higher than that of the other ranges (3-9°, 69 %; 5-10°, 67 %). However, the sensitivity of the 2-10° range to predict varus malalignment was only 16 % (3-9°, 35 %; 5-10°, 68 %). In addition, the sensitivity of the 2-10° range to predict valgus malalignment was only 43 % (3-9°, 71 %; 5-10°, 43 %). The accuracy of anatomical limb alignment was lower for knees with greater femoral (odds ratio = 1.2) and tibial (odds ratio = 1.2) bowing. Anatomic limb alignment did not accurately predict mechanical limb alignment after TKA, and its accuracy was affected by anatomic variation. Thus, alignment after TKA should be assessed by measuring mechanical alignment rather than anatomic

Frequency, probability, and prediction: easy solutions to cognitive illusions?

Science.gov (United States)

Griffin, D; Buehler, R

1999-02-01

Many errors in probabilistic judgment have been attributed to people's inability to think in statistical terms when faced with information about a single case. Prior theoretical analyses and empirical results imply that the errors associated with case-specific reasoning may be reduced when people make frequentistic predictions about a set of cases. In studies of three previously identified cognitive biases, we find that frequency-based predictions are different from-but no better than-case-specific judgments of probability. First, in studies of the "planning fallacy, " we compare the accuracy of aggregate frequency and case-specific probability judgments in predictions of students' real-life projects. When aggregate and single-case predictions are collected from different respondents, there is little difference between the two: Both are overly optimistic and show little predictive validity. However, in within-subject comparisons, the aggregate judgments are significantly more conservative than the single-case predictions, though still optimistically biased. Results from studies of overconfidence in general knowledge and base rate neglect in categorical prediction underline a general conclusion. Frequentistic predictions made for sets of events are no more statistically sophisticated, nor more accurate, than predictions made for individual events using subjective probability. Copyright 1999 Academic Press.

Theoretical predictions for spatially-focused heating of magnetic nanoparticles guided by magnetic particle imaging field gradients

Energy Technology Data Exchange (ETDEWEB)

Dhavalikar, Rohan [Department of Chemical Engineering, University of Florida, 1030 Center Drive, Gainesville, FL 32611 (United States); Rinaldi, Carlos, E-mail: carlos.rinaldi@bme.ufl.edu [Department of Chemical Engineering, University of Florida, 1030 Center Drive, Gainesville, FL 32611 (United States); J. Crayton Pruitt Family Department of Biomedical Engineering, University of Florida, 1275 Center Drive, Gainesville, FL 32611 (United States)

2016-12-01

Magnetic nanoparticles in alternating magnetic fields (AMFs) transfer some of the field's energy to their surroundings in the form of heat, a property that has attracted significant attention for use in cancer treatment through hyperthermia and in developing magnetic drug carriers that can be actuated to release their cargo externally using magnetic fields. To date, most work in this field has focused on the use of AMFs that actuate heat release by nanoparticles over large regions, without the ability to select specific nanoparticle-loaded regions for heating while leaving other nanoparticle-loaded regions unaffected. In parallel, magnetic particle imaging (MPI) has emerged as a promising approach to image the distribution of magnetic nanoparticle tracers in vivo, with sub-millimeter spatial resolution. The underlying principle in MPI is the application of a selection magnetic field gradient, which defines a small region of low bias field, superimposed with an AMF (of lower frequency and amplitude than those normally used to actuate heating by the nanoparticles) to obtain a signal which is proportional to the concentration of particles in the region of low bias field. Here we extend previous models for estimating the energy dissipation rates of magnetic nanoparticles in uniform AMFs to provide theoretical predictions of how the selection magnetic field gradient used in MPI can be used to selectively actuate heating by magnetic nanoparticles in the low bias field region of the selection magnetic field gradient. Theoretical predictions are given for the spatial decay in energy dissipation rate under magnetic field gradients representative of those that can be achieved with current MPI technology. These results underscore the potential of combining MPI and higher amplitude/frequency actuation AMFs to achieve selective magnetic fluid hyperthermia (MFH) guided by MPI. - Highlights: • SAR predictions based on a field-dependent magnetization relaxation model. �

Theoretical predictions for glass flow into an evacuated canister

International Nuclear Information System (INIS)

Routt, K.R.; Crow, K.R.

1983-01-01

Radioactive waste currently stored at the Savannah River Plant in liquid form is to be immobilized by incorporating it into a borosilicate glass. The glass melter for this process will consist of a refractory lined, steel vessel operated at a glass temperature of 1150 0 C. At the end of a two-year projected melter lifetime, the glass inside the melter is to be drained prior to disposition of the melter vessel. One proposed technique for accomplishing this drainage is by sucking the glass into an evacuated canister. The theoretical bases for design of an evacuated canister for draining a glass melter have been developed and tested. The theoretical equations governing transient and steady-state flow were substantiated with both a silicone glass simulant and molten glass

Accurate quasiparticle calculation of x-ray photoelectron spectra of solids.

Science.gov (United States)

Aoki, Tsubasa; Ohno, Kaoru

2018-05-31

It has been highly desired to provide an accurate and reliable method to calculate core electron binding energies (CEBEs) of crystals and to understand the final state screening effect on a core hole in high resolution x-ray photoelectron spectroscopy (XPS), because the ΔSCF method cannot be simply used for bulk systems. We propose to use the quasiparticle calculation based on many-body perturbation theory for this problem. In this study, CEBEs of band-gapped crystals, silicon, diamond, β-SiC, BN, and AlP, are investigated by means of the GW approximation (GWA) using the full ω integration and compared with the preexisting XPS data. The screening effect on a deep core hole is also investigated in detail by evaluating the relaxation energy (RE) from the core and valence contributions separately. Calculated results show that not only the valence electrons but also the core electrons have an important contribution to the RE, and the GWA have a tendency to underestimate CEBEs due to the excess RE. This underestimation can be improved by introducing the self-screening correction to the GWA. The resulting C1s, B1s, N1s, Si2p, and Al2p CEBEs are in excellent agreement with the experiments within 1 eV absolute error range. The present self-screening corrected GW approach has the capability to achieve the highly accurate prediction of CEBEs without any empirical parameter for band-gapped crystals, and provide a more reliable theoretical approach than the conventional ΔSCF-DFT method.

Accurate quasiparticle calculation of x-ray photoelectron spectra of solids

Science.gov (United States)

Aoki, Tsubasa; Ohno, Kaoru

2018-05-01

It has been highly desired to provide an accurate and reliable method to calculate core electron binding energies (CEBEs) of crystals and to understand the final state screening effect on a core hole in high resolution x-ray photoelectron spectroscopy (XPS), because the ΔSCF method cannot be simply used for bulk systems. We propose to use the quasiparticle calculation based on many-body perturbation theory for this problem. In this study, CEBEs of band-gapped crystals, silicon, diamond, β-SiC, BN, and AlP, are investigated by means of the GW approximation (GWA) using the full ω integration and compared with the preexisting XPS data. The screening effect on a deep core hole is also investigated in detail by evaluating the relaxation energy (RE) from the core and valence contributions separately. Calculated results show that not only the valence electrons but also the core electrons have an important contribution to the RE, and the GWA have a tendency to underestimate CEBEs due to the excess RE. This underestimation can be improved by introducing the self-screening correction to the GWA. The resulting C1s, B1s, N1s, Si2p, and Al2p CEBEs are in excellent agreement with the experiments within 1 eV absolute error range. The present self-screening corrected GW approach has the capability to achieve the highly accurate prediction of CEBEs without any empirical parameter for band-gapped crystals, and provide a more reliable theoretical approach than the conventional ΔSCF-DFT method.

Theoretical study of solvent effects on the coil-globule transition

Science.gov (United States)

Polson, James M.; Opps, Sheldon B.; Abou Risk, Nicholas

2009-06-01

The coil-globule transition of a polymer in a solvent has been studied using Monte Carlo simulations of a single chain subject to intramolecular interactions as well as a solvent-mediated effective potential. This solvation potential was calculated using several different theoretical approaches for two simple polymer/solvent models, each employing hard-sphere chains and hard-sphere solvent particles as well as attractive square-well potentials between some interaction sites. For each model, collapse is driven by variation in a parameter which changes the energy mismatch between monomers and solvent particles. The solvation potentials were calculated using two fundamentally different methodologies, each designed to predict the conformational behavior of polymers in solution: (1) the polymer reference interaction site model (PRISM) theory and (2) a many-body solvation potential (MBSP) based on scaled particle theory introduced by Grayce [J. Chem. Phys. 106, 5171 (1997)]. For the PRISM calculations, two well-studied solvation monomer-monomer pair potentials were employed, each distinguished by the closure relation used in its derivation: (i) a hypernetted-chain (HNC)-type potential and (ii) a Percus-Yevick (PY)-type potential. The theoretical predictions were each compared to results obtained from explicit-solvent discontinuous molecular dynamics simulations on the same polymer/solvent model systems [J. Chem. Phys. 125, 194904 (2006)]. In each case, the variation in the coil-globule transition properties with solvent density is mostly qualitatively correct, though the quantitative agreement between the theory and prediction is typically poor. The HNC-type potential yields results that are more qualitatively consistent with simulation. The conformational behavior of the polymer upon collapse predicted by the MBSP approach is quantitatively correct for low and moderate solvent densities but is increasingly less accurate for higher densities. At high solvent densities

Theoretically predicted soft x-ray emission and absorption spectra of graphitic-structured BC2N

Science.gov (United States)

Muramatsu, Yasuji

Theoretical B K, C K and N K x-ray emission/absorption spectra of three possible graphitic-structured BC2N clusters are predicted based on the B2p-, C2p-, and N2p- density-of-states (DOS) calculated by discrete variational (DV)-X[alpha] molecular orbital calculations. Several prominent differences in DOS spectral features among BC2Ns, h-BN, and graphite are confirmed from comparison of calculated B2p-, C2p-, and N2p-DOS spectra. These variations in the spectra allow BC2N structures to be positively identified by high-resolution x-ray emission/absorption spectroscopy in the B K, C K, and N K regions.

Precise prediction for MW in the MSSM

International Nuclear Information System (INIS)

Heinemeyer, Sven; Hollik, Wolfgang; Stoeckinger, Dominik; Weber, Arne M.; Weiglein, Georg

2006-01-01

We present the currently most accurate evaluation of the W boson mass, M W , in the Minimal Supersymmetric Standard Model (MSSM). The full complex phase dependence at the one-loop level, all available MSSM two-loop corrections as well as the full Standard Model result have been included. We analyse the impact of the different sectors of the MSSM at the one-loop level with a particular emphasis on the effect of the complex phases. We discuss the prediction for M W based on all known higher-order contributions in representative MSSM scenarios. Furthermore we obtain an estimate of the remaining theoretical uncertainty from unknown higher-order corrections

A theoretical prediction of critical heat flux in subcooled pool boiling during power transients

International Nuclear Information System (INIS)

Pasamehmetoglu, K.O.; Nelson, R.A.; Gunnerson, F.S.

1988-01-01

Understanding and predicting critical heat flux (CHF) behavior during steady-state and transient conditions are of fundamenatal interest in the design, operation, safety of boiling and two-phase flow devices. This paper discusses the results of a comprehensive theoretical study made specifically to model transient CHF behavior in subcooled pool boiling. This study is based upon a simplified steady-state CHF model in terms of the vapor mass growth period. The results obtained from this theory indicate favorable agreement with the experimental data from cylindrical heaters with small radii. The statistical nature of the vapor mass behavior in transient boiling also is considered and upper and lower limits for the current theory are established. Various factors that affect the discrepancy between the data and the theory are discussed

A NEW CLINICAL PREDICTION CRITERION ACCURATELY DETERMINES A SUBSET OF PATIENTS WITH BILATERAL PRIMARY ALDOSTERONISM BEFORE ADRENAL VENOUS SAMPLING.

Science.gov (United States)

Kocjan, Tomaz; Janez, Andrej; Stankovic, Milenko; Vidmar, Gaj; Jensterle, Mojca

2016-05-01

Adrenal venous sampling (AVS) is the only available method to distinguish bilateral from unilateral primary aldosteronism (PA). AVS has several drawbacks, so it is reasonable to avoid this procedure when the results would not affect clinical management. Our objective was to identify a clinical criterion that can reliably predict nonlateralized AVS as a surrogate for bilateral PA that is not treated surgically. A retrospective diagnostic cross-sectional study conducted at Slovenian national endocrine referral center included 69 consecutive patients (mean age 56 ± 8 years, 21 females) with PA who underwent AVS. PA was confirmed with the saline infusion test (SIT). AVS was performed sequentially during continuous adrenocorticotrophic hormone (ACTH) infusion. The main outcome measures were variables associated with nonlateralized AVS to derive a clinical prediction rule. Sixty-seven (97%) patients had a successful AVS and were included in the statistical analysis. A total of 39 (58%) patients had nonlateralized AVS. The combined criterion of serum potassium ≥3.5 mmol/L, post-SIT aldosterone AVS. The best overall classification accuracy (50/67 = 75%) was achieved using the post-SIT aldosterone level AVS. Our clinical prediction criterion appears to accurately determine a subset of patients with bilateral PA who could avoid unnecessary AVS and immediately commence with medical treatment.

Theoretical basis of the new particles

International Nuclear Information System (INIS)

Rujula, A.

1977-01-01

The four-quark standard gauge field theory of weak, electromagnetic and strong interactions is reviewed and placed into a historical perspective since as early as 1961. Theoretical predictions of the model are compared to experimental observations available as of the Conference date, charm production in e + e - annihilation being in the spotlight. Virtues and shortcomings of the standard model are discussed. The model is concluded to have been an incredibly successful predictive tool. Some theoretical developments around the standard model are also discussed in view of CP violation in SU(2)xU(1) gauge theories, the Higgs' bosons and superunification of weak, strong and electromagnetic interactions

A theoretical model for prediction of deposition efficiency in cold spraying

International Nuclear Information System (INIS)

Li Changjiu; Li Wenya; Wang Yuyue; Yang Guanjun; Fukanuma, H.

2005-01-01

The deposition behavior of a spray particle stream with a particle size distribution was theoretically examined for cold spraying in terms of deposition efficiency as a function of particle parameters and spray angle. The theoretical relation was established between the deposition efficiency and spray angle. The experiments were conducted by measuring deposition efficiency at different driving gas conditions and different spray angles using gas-atomized copper powder. It was found that the theoretically estimated results agreed reasonably well with the experimental ones. Based on the theoretical model and experimental results, it was revealed that the distribution of particle velocity resulting from particle size distribution influences significantly the deposition efficiency in cold spraying. It was necessary for the majority of particles to achieve a velocity higher than the critical velocity in order to improve the deposition efficiency. The normal component of particle velocity contributed to the deposition of the particle under the off-nomal spray condition. The deposition efficiency of sprayed particles decreased owing to the decrease of the normal velocity component as spray was performed at off-normal angle

Learning a Weighted Sequence Model of the Nucleosome Core and Linker Yields More Accurate Predictions in Saccharomyces cerevisiae and Homo sapiens

Science.gov (United States)

Reynolds, Sheila M.; Bilmes, Jeff A.; Noble, William Stafford

2010-01-01

DNA in eukaryotes is packaged into a chromatin complex, the most basic element of which is the nucleosome. The precise positioning of the nucleosome cores allows for selective access to the DNA, and the mechanisms that control this positioning are important pieces of the gene expression puzzle. We describe a large-scale nucleosome pattern that jointly characterizes the nucleosome core and the adjacent linkers and is predominantly characterized by long-range oscillations in the mono, di- and tri-nucleotide content of the DNA sequence, and we show that this pattern can be used to predict nucleosome positions in both Homo sapiens and Saccharomyces cerevisiae more accurately than previously published methods. Surprisingly, in both H. sapiens and S. cerevisiae, the most informative individual features are the mono-nucleotide patterns, although the inclusion of di- and tri-nucleotide features results in improved performance. Our approach combines a much longer pattern than has been previously used to predict nucleosome positioning from sequence—301 base pairs, centered at the position to be scored—with a novel discriminative classification approach that selectively weights the contributions from each of the input features. The resulting scores are relatively insensitive to local AT-content and can be used to accurately discriminate putative dyad positions from adjacent linker regions without requiring an additional dynamic programming step and without the attendant edge effects and assumptions about linker length modeling and overall nucleosome density. Our approach produces the best dyad-linker classification results published to date in H. sapiens, and outperforms two recently published models on a large set of S. cerevisiae nucleosome positions. Our results suggest that in both genomes, a comparable and relatively small fraction of nucleosomes are well-positioned and that these positions are predictable based on sequence alone. We believe that the bulk of the

Learning a weighted sequence model of the nucleosome core and linker yields more accurate predictions in Saccharomyces cerevisiae and Homo sapiens.

Directory of Open Access Journals (Sweden)

Sheila M Reynolds

2010-07-01

Full Text Available DNA in eukaryotes is packaged into a chromatin complex, the most basic element of which is the nucleosome. The precise positioning of the nucleosome cores allows for selective access to the DNA, and the mechanisms that control this positioning are important pieces of the gene expression puzzle. We describe a large-scale nucleosome pattern that jointly characterizes the nucleosome core and the adjacent linkers and is predominantly characterized by long-range oscillations in the mono, di- and tri-nucleotide content of the DNA sequence, and we show that this pattern can be used to predict nucleosome positions in both Homo sapiens and Saccharomyces cerevisiae more accurately than previously published methods. Surprisingly, in both H. sapiens and S. cerevisiae, the most informative individual features are the mono-nucleotide patterns, although the inclusion of di- and tri-nucleotide features results in improved performance. Our approach combines a much longer pattern than has been previously used to predict nucleosome positioning from sequence-301 base pairs, centered at the position to be scored-with a novel discriminative classification approach that selectively weights the contributions from each of the input features. The resulting scores are relatively insensitive to local AT-content and can be used to accurately discriminate putative dyad positions from adjacent linker regions without requiring an additional dynamic programming step and without the attendant edge effects and assumptions about linker length modeling and overall nucleosome density. Our approach produces the best dyad-linker classification results published to date in H. sapiens, and outperforms two recently published models on a large set of S. cerevisiae nucleosome positions. Our results suggest that in both genomes, a comparable and relatively small fraction of nucleosomes are well-positioned and that these positions are predictable based on sequence alone. We believe that the

Learning a weighted sequence model of the nucleosome core and linker yields more accurate predictions in Saccharomyces cerevisiae and Homo sapiens.

Science.gov (United States)

Reynolds, Sheila M; Bilmes, Jeff A; Noble, William Stafford

2010-07-08

DNA in eukaryotes is packaged into a chromatin complex, the most basic element of which is the nucleosome. The precise positioning of the nucleosome cores allows for selective access to the DNA, and the mechanisms that control this positioning are important pieces of the gene expression puzzle. We describe a large-scale nucleosome pattern that jointly characterizes the nucleosome core and the adjacent linkers and is predominantly characterized by long-range oscillations in the mono, di- and tri-nucleotide content of the DNA sequence, and we show that this pattern can be used to predict nucleosome positions in both Homo sapiens and Saccharomyces cerevisiae more accurately than previously published methods. Surprisingly, in both H. sapiens and S. cerevisiae, the most informative individual features are the mono-nucleotide patterns, although the inclusion of di- and tri-nucleotide features results in improved performance. Our approach combines a much longer pattern than has been previously used to predict nucleosome positioning from sequence-301 base pairs, centered at the position to be scored-with a novel discriminative classification approach that selectively weights the contributions from each of the input features. The resulting scores are relatively insensitive to local AT-content and can be used to accurately discriminate putative dyad positions from adjacent linker regions without requiring an additional dynamic programming step and without the attendant edge effects and assumptions about linker length modeling and overall nucleosome density. Our approach produces the best dyad-linker classification results published to date in H. sapiens, and outperforms two recently published models on a large set of S. cerevisiae nucleosome positions. Our results suggest that in both genomes, a comparable and relatively small fraction of nucleosomes are well-positioned and that these positions are predictable based on sequence alone. We believe that the bulk of the

Cluster abundance in chameleon f ( R ) gravity I: toward an accurate halo mass function prediction

Energy Technology Data Exchange (ETDEWEB)

Cataneo, Matteo; Rapetti, David [Dark Cosmology Centre, Niels Bohr Institute, University of Copenhagen, Juliane Maries Vej 30, 2100 Copenhagen (Denmark); Lombriser, Lucas [Institute for Astronomy, University of Edinburgh, Royal Observatory, Blackford Hill, Edinburgh, EH9 3HJ (United Kingdom); Li, Baojiu, E-mail: matteoc@dark-cosmology.dk, E-mail: drapetti@dark-cosmology.dk, E-mail: llo@roe.ac.uk, E-mail: baojiu.li@durham.ac.uk [Institute for Computational Cosmology, Department of Physics, Durham University, South Road, Durham DH1 3LE (United Kingdom)

2016-12-01

We refine the mass and environment dependent spherical collapse model of chameleon f ( R ) gravity by calibrating a phenomenological correction inspired by the parameterized post-Friedmann framework against high-resolution N -body simulations. We employ our method to predict the corresponding modified halo mass function, and provide fitting formulas to calculate the enhancement of the f ( R ) halo abundance with respect to that of General Relativity (GR) within a precision of ∼< 5% from the results obtained in the simulations. Similar accuracy can be achieved for the full f ( R ) mass function on the condition that the modeling of the reference GR abundance of halos is accurate at the percent level. We use our fits to forecast constraints on the additional scalar degree of freedom of the theory, finding that upper bounds competitive with current Solar System tests are within reach of cluster number count analyses from ongoing and upcoming surveys at much larger scales. Importantly, the flexibility of our method allows also for this to be applied to other scalar-tensor theories characterized by a mass and environment dependent spherical collapse.

A theoretical model predicting the intensity of emitted light per unit of x-ray exposure in radiographic screens

Energy Technology Data Exchange (ETDEWEB)

Tsoukos, S; Kateris, A; Kalivas, N; Spyrou, G; Panayiotakis, G [Department of Medical Physics, School of Medicine, University of Patras, 265 00 pAtras (Greece); Kandarakis, I; Gavouras, D [Department of Medical Instrumentation Technology, Technological Educational Institution of Athens (Greece)

1999-12-31

A theoretical model predicting the intensity of light emitted by x-ray imaging phosphor screens per unit of area and time over incident x-ray flux (absolute efficiency) was developed. The model takes into account : A) the structure of the screens which consists of luminescent grains embedded in a binding matrix. B) the direct deposition of energy by x-ray absorption effects.. C) the re-absorption of K fluorescence characteristic x-rays produced when the x-ray energy exceeds the energy of the K absorption edge of the phosphor material. To test the model a set of (Gd,La)2O2S:Tb phosphor screens was prepared by sedimentation in the laboratory. Experimental absolute efficiency data were obtained at x-ray tube voltage range from 40 to 160 kVp. The coincidence between experimental and theoretical results were satisfactory. (authors) 7 refs., 4 figs.

THE ARECIBO METHANOL MASER GALACTIC PLANE SURVEY. IV. ACCURATE ASTROMETRY AND SOURCE MORPHOLOGIES

International Nuclear Information System (INIS)

Pandian, J. D.; Momjian, E.; Xu, Y.; Menten, K. M.; Goldsmith, P. F.

2011-01-01

We present accurate absolute astrometry of 6.7 GHz methanol masers detected in the Arecibo Methanol Maser Galactic Plane Survey using MERLIN and the Expanded Very Large Array (EVLA). We estimate the absolute astrometry to be accurate to better than 15 and 80 mas for the MERLIN and EVLA observations, respectively. We also derive the morphologies of the maser emission distributions for sources stronger than ∼1 Jy. The median spatial extent along the major axis of the regions showing maser emission is ∼775 AU. We find a majority of methanol maser morphologies to be complex with some sources previously determined to have regular morphologies in fact being embedded within larger structures. This suggests that some maser spots do not have a compact core, which leads to them being resolved in high angular resolution observations. This also casts doubt on interpretations of the origin of methanol maser emission solely based on source morphologies. We also investigate the association of methanol masers with mid-infrared emission and find very close correspondence between methanol masers and 24 μm point sources. This adds further credence to theoretical models that predict methanol masers to be pumped by warm dust emission and firmly reinforces the finding that Class II methanol masers are unambiguous tracers of embedded high-mass protostars.

Hierarchical representations of the five-factor model of personality in predicting job performance: integrating three organizing frameworks with two theoretical perspectives.

Science.gov (United States)

Judge, Timothy A; Rodell, Jessica B; Klinger, Ryan L; Simon, Lauren S; Crawford, Eean R

2013-11-01

Integrating 2 theoretical perspectives on predictor-criterion relationships, the present study developed and tested a hierarchical framework in which each five-factor model (FFM) personality trait comprises 2 DeYoung, Quilty, and Peterson (2007) facets, which in turn comprise 6 Costa and McCrae (1992) NEO facets. Both theoretical perspectives-the bandwidth-fidelity dilemma and construct correspondence-suggest that lower order traits would better predict facets of job performance (task performance and contextual performance). They differ, however, as to the relative merits of broad and narrow traits in predicting a broad criterion (overall job performance). We first meta-analyzed the relationship of the 30 NEO facets to overall job performance and its facets. Overall, 1,176 correlations from 410 independent samples (combined N = 406,029) were coded and meta-analyzed. We then formed the 10 DeYoung et al. facets from the NEO facets, and 5 broad traits from those facets. Overall, results provided support for the 6-2-1 framework in general and the importance of the NEO facets in particular. (c) 2013 APA, all rights reserved.

Study for discharge coefficient of flow nozzles. Prediction by using numerical simulation

International Nuclear Information System (INIS)

Ikeda, Hiroshi; Sakai, Norio; Yamamoto, Yasushi; Arai, Kenji; Matsumoto, Masaaki

2008-01-01

In nuclear plant, as water feeding into reactor have much effect on thermal power of plant, it is important to measure accurately the flow rate of water. Flow nozzle is on of typical differential pressure type flow meters and the discharge coefficient is used to calculate the flow rate. This coefficient is given by actual experiment and theory. We studied the theoretical assumption of the discharge coefficient curve using numerical simulation and evaluated the effect of flow nozzle configuration on the coefficient numerically and experimentally. As the result, numerical simulation can predict the discharge coefficient of theoretical curve within 0.3%. And we found that the throat length and throat tapping location of flow nozzle have much effect on the coefficient. (author)

Experimental data and theoretical predictions of the rate of electrophoretic clarification of colloidal suspensions

Energy Technology Data Exchange (ETDEWEB)

Johnson, T.J.; Davis, E.J. [University of Washington, Seattle, WA (USA). Dept. of Chemical Engineering

2000-05-01

An experimental and theoretical investigation of the electrophoretic clarification rate of colloidal suspensions was conducted. The suspensions included a coal-washing effluent and a model system of TiO{sub 2} particles. A parametric study of TiO{sub 2} suspensions was performed to validate an analysis of the electrophoretic motion of the clarification front formed between a clear zone and the suspension. To measure the electric field strength needed in the prediction of the location of the front, a moveable probe and salt bridge were connected to a reference electrode. Using the measured electric field strength, it was found that the numerical solution to the unit cell electrophoresis model agrees with the measured clarification rates. For suspensions with moderately thick electric double layers and high particle volume fractions the deviations from classical Smoluchowski theory are substantial, and the numerical analysis is in somewhat better agreement with the data than a prior solution of the problem. The numerical model reduces to the predictions of previous theories as the thickness of the electric double layer decreases, and it is in good agreement with the clarification rate measured for a coal-washing effluent suspension with thin electric double layers. 21 refs., 8 figs., 4 tabs.

Theoretical Predictions of Freestanding Honeycomb Sheets of Cadmium Chalcogenides

Energy Technology Data Exchange (ETDEWEB)

Zhou, Jia [ORNL; Huang, Jingsong [ORNL; Sumpter, Bobby G [ORNL; Kent, Paul R [ORNL; Xie, Yu [ORNL; Terrones Maldonado, Humberto [ORNL; Smith, Sean C [ORNL

2014-01-01

Two-dimensional (2D) nanocrystals of CdX (X = S, Se, Te) typically grown by colloidal synthesis are coated with organic ligands. Recent experimental work on ZnSe showed that the organic ligands can be removed at elevated temperature, giving a freestanding 2D sheet of ZnSe. In this theoretical work, freestanding single- to few-layer sheets of CdX, each possessing a pseudo honeycomb lattice, are considered by cutting along all possible lattice planes of the bulk zinc blende (ZB) and wurtzite (WZ) phases. Using density functional theory, we have systematically studied their geometric structures, energetics, and electronic properties. A strong surface distortion is found to occur for all of the layered sheets, and yet all of the pseudo honeycomb lattices are preserved, giving unique types of surface corrugations and different electronic properties. The energetics, in combination with phonon mode calculations and molecular dynamics simulations, indicate that the syntheses of these freestanding 2D sheets could be selective, with the single- to few-layer WZ110, WZ100, and ZB110 sheets being favored. Through the GW approximation, it is found that all single-layer sheets have large band gaps falling into the ultraviolet range, while thicker sheets in general have reduced band gaps in the visible and ultraviolet range. On the basis of the present work and the experimental studies on freestanding double-layer sheets of ZnSe, we envision that the freestanding 2D layered sheets of CdX predicted herein are potential synthesis targets, which may offer tunable band gaps depending on their structural features including surface corrugations, stacking motifs, and number of layers.

Fast and Accurate Prediction of Numerical Relativity Waveforms from Binary Black Hole Coalescences Using Surrogate Models.

Science.gov (United States)

Blackman, Jonathan; Field, Scott E; Galley, Chad R; Szilágyi, Béla; Scheel, Mark A; Tiglio, Manuel; Hemberger, Daniel A

2015-09-18

Simulating a binary black hole coalescence by solving Einstein's equations is computationally expensive, requiring days to months of supercomputing time. Using reduced order modeling techniques, we construct an accurate surrogate model, which is evaluated in a millisecond to a second, for numerical relativity (NR) waveforms from nonspinning binary black hole coalescences with mass ratios in [1, 10] and durations corresponding to about 15 orbits before merger. We assess the model's uncertainty and show that our modeling strategy predicts NR waveforms not used for the surrogate's training with errors nearly as small as the numerical error of the NR code. Our model includes all spherical-harmonic _{-2}Y_{ℓm} waveform modes resolved by the NR code up to ℓ=8. We compare our surrogate model to effective one body waveforms from 50M_{⊙} to 300M_{⊙} for advanced LIGO detectors and find that the surrogate is always more faithful (by at least an order of magnitude in most cases).

Quicksilver: Fast predictive image registration - A deep learning approach.

Science.gov (United States)

Yang, Xiao; Kwitt, Roland; Styner, Martin; Niethammer, Marc

2017-09-01

This paper introduces Quicksilver, a fast deformable image registration method. Quicksilver registration for image-pairs works by patch-wise prediction of a deformation model based directly on image appearance. A deep encoder-decoder network is used as the prediction model. While the prediction strategy is general, we focus on predictions for the Large Deformation Diffeomorphic Metric Mapping (LDDMM) model. Specifically, we predict the momentum-parameterization of LDDMM, which facilitates a patch-wise prediction strategy while maintaining the theoretical properties of LDDMM, such as guaranteed diffeomorphic mappings for sufficiently strong regularization. We also provide a probabilistic version of our prediction network which can be sampled during the testing time to calculate uncertainties in the predicted deformations. Finally, we introduce a new correction network which greatly increases the prediction accuracy of an already existing prediction network. We show experimental results for uni-modal atlas-to-image as well as uni-/multi-modal image-to-image registrations. These experiments demonstrate that our method accurately predicts registrations obtained by numerical optimization, is very fast, achieves state-of-the-art registration results on four standard validation datasets, and can jointly learn an image similarity measure. Quicksilver is freely available as an open-source software. Copyright © 2017 Elsevier Inc. All rights reserved.

Recent theoretical, neural, and clinical advances in sustained attention research

Science.gov (United States)

Fortenbaugh, Francesca C.; DeGutis, Joseph; Esterman, Michael

2017-01-01

Models of attention often distinguish between attention subtypes, with classic models separating orienting, switching, and sustaining functions. Compared to other forms of attention, the neurophysiological basis of sustaining attention has received far less attention yet it is known that momentary failures of sustained attention can have far ranging negative impacts in healthy individuals and lasting sustained attention deficits are pervasive in clinical populations. In recent years, however, there has been increased interest in characterizing moment-to-moment fluctuations in sustained attention in addition to the overall vigilance decrement and understanding how these neurocognitive systems change over the lifespan and across various clinical populations. The use of novel neuroimaging paradigms and statistical approaches has allowed for better characterization of the neural networks supporting sustained attention, and highlighted dynamic interactions within and across multiple distributed networks that predict behavioral performance. These advances have also provided potential biomarkers to identify individuals with sustained attention deficits. These findings have led to new theoretical models of why sustaining focused attention is a challenge for individuals and form the basis for the next generation of sustained attention research, which seeks to accurately diagnose and develop theoretically-driven treatments for sustained attention deficits that affect a variety of clinical populations. PMID:28260249

Recent theoretical, neural, and clinical advances in sustained attention research.

Science.gov (United States)

Fortenbaugh, Francesca C; DeGutis, Joseph; Esterman, Michael

2017-05-01

Models of attention often distinguish among attention subtypes, with classic models separating orienting, switching, and sustaining functions. Compared with other forms of attention, the neurophysiological basis of sustaining attention has received far less notice, yet it is known that momentary failures of sustained attention can have far-ranging negative effects in healthy individuals, and lasting sustained attention deficits are pervasive in clinical populations. In recent years, however, there has been increased interest in characterizing moment-to-moment fluctuations in sustained attention, in addition to the overall vigilance decrement, and understanding how these neurocognitive systems change over the life span and across various clinical populations. The use of novel neuroimaging paradigms and statistical approaches has allowed for better characterization of the neural networks supporting sustained attention and has highlighted dynamic interactions within and across multiple distributed networks that predict behavioral performance. These advances have also provided potential biomarkers to identify individuals with sustained attention deficits. These findings have led to new theoretical models explaining why sustaining focused attention is a challenge for individuals and form the basis for the next generation of sustained attention research, which seeks to accurately diagnose and develop theoretically driven treatments for sustained attention deficits that affect a variety of clinical populations. © 2017 New York Academy of Sciences.

Accurate prediction of complex free surface flow around a high speed craft using a single-phase level set method

Science.gov (United States)

Broglia, Riccardo; Durante, Danilo

2017-11-01

This paper focuses on the analysis of a challenging free surface flow problem involving a surface vessel moving at high speeds, or planing. The investigation is performed using a general purpose high Reynolds free surface solver developed at CNR-INSEAN. The methodology is based on a second order finite volume discretization of the unsteady Reynolds-averaged Navier-Stokes equations (Di Mascio et al. in A second order Godunov—type scheme for naval hydrodynamics, Kluwer Academic/Plenum Publishers, Dordrecht, pp 253-261, 2001; Proceedings of 16th international offshore and polar engineering conference, San Francisco, CA, USA, 2006; J Mar Sci Technol 14:19-29, 2009); air/water interface dynamics is accurately modeled by a non standard level set approach (Di Mascio et al. in Comput Fluids 36(5):868-886, 2007a), known as the single-phase level set method. In this algorithm the governing equations are solved only in the water phase, whereas the numerical domain in the air phase is used for a suitable extension of the fluid dynamic variables. The level set function is used to track the free surface evolution; dynamic boundary conditions are enforced directly on the interface. This approach allows to accurately predict the evolution of the free surface even in the presence of violent breaking waves phenomena, maintaining the interface sharp, without any need to smear out the fluid properties across the two phases. This paper is aimed at the prediction of the complex free-surface flow field generated by a deep-V planing boat at medium and high Froude numbers (from 0.6 up to 1.2). In the present work, the planing hull is treated as a two-degree-of-freedom rigid object. Flow field is characterized by the presence of thin water sheets, several energetic breaking waves and plungings. The computational results include convergence of the trim angle, sinkage and resistance under grid refinement; high-quality experimental data are used for the purposes of validation, allowing to

Accurate Cross Sections for Microanalysis

OpenAIRE

Rez, Peter

2002-01-01

To calculate the intensity of x-ray emission in electron beam microanalysis requires a knowledge of the energy distribution of the electrons in the solid, the energy variation of the ionization cross section of the relevant subshell, the fraction of ionizations events producing x rays of interest and the absorption coefficient of the x rays on the path to the detector. The theoretical predictions and experimental data available for ionization cross sections are limited mainly to K shells of a...

Testing the hierarchical assembly of massive galaxies using accurate merger rates out to z ˜ 1.5

Science.gov (United States)

Rodrigues, Myriam; Puech, M.; Flores, H.; Hammer, F.; Pirzkal, N.

2018-04-01

We established an accurate comparison between observationally and theoretically estimated major merger rates over a large range of mass (log Mbar/M⊙ =9.9-11.4) and redshift (z = 0.7-1.6). For this, we combined a new estimate of the merger rate from an exhaustive count of pairs within the virial radius of massive galaxies at z ˜ 1.265 and cross-validated with their morphology, with estimates from the morpho-kinematic analysis of two other samples. Theoretical predictions were estimated using semi-empirical models with inputs matching the properties of the observed samples, while specific visibility time-scales scaled to the observed samples were used. Both theory and observations are found to agree within 30 per cent of the observed value, which provides strong support to the hierarchical assembly of galaxies over the probed ranges of mass and redshift. Here, we find that ˜60 per cent of population of local massive (Mstellar =1010.3-11.6 M⊙) galaxies would have undergone a wet major merger since z = 1.5, consistently with previous studies. Such recent mergers are expected to result in the (re-)formation of a significant fraction of local disc galaxies.

Theoretical predictions and experimental studies of self-organized C{sub 60} nanoparticles in water solution and on the support

Energy Technology Data Exchange (ETDEWEB)

Prilutski, Yu.I.; Durov, S.S.; Yashchuk, V.N.; Ogul' chansky, T.Yu.; Pogorelov, V.E.; Astashkin, Yu.A. [Kievskij Gosudarstvennyj Univ. (Ukraine). Radiofizicheskij Fakul' tet; Buzaneva, E.V.; Kirghisov, Yu.D. [Department of Radiophysics, Kiev Shevchenko University, Vladimirskaya Str., 64, 252033 Kiev (Ukraine); Andrievsky, G.V. [Institute for Therapy of the Academy of Medical Sciences of Ukraine, Postysheva Str. 2a, 310116 Kharkov (Ukraine); Scharff, P. [Institut fuer Anorganische und Analytische Chemie, TU Clausthal, Paul-Ernst-Strasse 4, D-38670 Clausthal-Zellerfeld (Germany)

1999-12-01

The formation in water of highly stable hydrated clusters (I{sub h} symmetry group) and microcrystals (T{sub h} symmetry group) from C{sub 60} fullerenes is theoretically predicted using a molecular dynamics calculation. The proposed models are confirmed by the experiments on the Raman and absorption spectra of the fullerene aqueous solution. The additional study of the structure of C{sub 60} fullerene aggregates in the dry layer on the support (dielectric/semiconductor) is also performed. (orig.)

Hounsfield unit density accurately predicts ESWL success.

Science.gov (United States)

Magnuson, William J; Tomera, Kevin M; Lance, Raymond S

2005-01-01

Extracorporeal shockwave lithotripsy (ESWL) is a commonly used non-invasive treatment for urolithiasis. Helical CT scans provide much better and detailed imaging of the patient with urolithiasis including the ability to measure density of urinary stones. In this study we tested the hypothesis that density of urinary calculi as measured by CT can predict successful ESWL treatment. 198 patients were treated at Alaska Urological Associates with ESWL between January 2002 and April 2004. Of these 101 met study inclusion with accessible CT scans and stones ranging from 5-15 mm. Follow-up imaging demonstrated stone freedom in 74.2%. The overall mean Houndsfield density value for stone-free compared to residual stone groups were significantly different ( 93.61 vs 122.80 p ESWL for upper tract calculi between 5-15mm.

Respiratory variation in peak aortic velocity accurately predicts fluid responsiveness in children undergoing neurosurgery under general anesthesia.

Science.gov (United States)

Morparia, Kavita G; Reddy, Srijaya K; Olivieri, Laura J; Spaeder, Michael C; Schuette, Jennifer J

2018-04-01

The determination of fluid responsiveness in the critically ill child is of vital importance, more so as fluid overload becomes increasingly associated with worse outcomes. Dynamic markers of volume responsiveness have shown some promise in the pediatric population, but more research is needed before they can be adopted for widespread use. Our aim was to investigate effectiveness of respiratory variation in peak aortic velocity and pulse pressure variation to predict fluid responsiveness, and determine their optimal cutoff values. We performed a prospective, observational study at a single tertiary care pediatric center. Twenty-one children with normal cardiorespiratory status undergoing general anesthesia for neurosurgery were enrolled. Respiratory variation in peak aortic velocity (ΔVpeak ao) was measured both before and after volume expansion using a bedside ultrasound device. Pulse pressure variation (PPV) value was obtained from the bedside monitor. All patients received a 10 ml/kg fluid bolus as volume expansion, and were qualified as responders if stroke volume increased >15% as a result. Utility of ΔVpeak ao and PPV and to predict responsiveness to volume expansion was investigated. A baseline ΔVpeak ao value of greater than or equal to 12.3% best predicted a positive response to volume expansion, with a sensitivity of 77%, specificity of 89% and area under receiver operating characteristic curve of 0.90. PPV failed to demonstrate utility in this patient population. Respiratory variation in peak aortic velocity is a promising marker for optimization of perioperative fluid therapy in the pediatric population and can be accurately measured using bedside ultrasonography. More research is needed to evaluate the lack of effectiveness of pulse pressure variation for this purpose.

Non-isothermal kinetics model to predict accurate phase transformation and hardness of 22MnB5 boron steel

Energy Technology Data Exchange (ETDEWEB)

Bok, H.-H.; Kim, S.N.; Suh, D.W. [Graduate Institute of Ferrous Technology, POSTECH, San 31, Hyoja-dong, Nam-gu, Pohang, Gyeongsangbuk-do (Korea, Republic of); Barlat, F., E-mail: f.barlat@postech.ac.kr [Graduate Institute of Ferrous Technology, POSTECH, San 31, Hyoja-dong, Nam-gu, Pohang, Gyeongsangbuk-do (Korea, Republic of); Lee, M.-G., E-mail: myounglee@korea.ac.kr [Department of Materials Science and Engineering, Korea University, Anam-dong, Seongbuk-gu, Seoul (Korea, Republic of)

2015-02-25

A non-isothermal phase transformation kinetics model obtained by modifying the well-known JMAK approach is proposed for application to a low carbon boron steel (22MnB5) sheet. In the modified kinetics model, the parameters are functions of both temperature and cooling rate, and can be identified by a numerical optimization method. Moreover, in this approach the transformation start and finish temperatures are variable instead of the constants that depend on chemical composition. These variable reference temperatures are determined from the measured CCT diagram using dilatation experiments. The kinetics model developed in this work captures the complex transformation behavior of the boron steel sheet sample accurately. In particular, the predicted hardness and phase fractions in the specimens subjected to a wide range of cooling rates were validated by experiments.

Accurate density functional prediction of molecular electron affinity with the scaling corrected Kohn–Sham frontier orbital energies

Science.gov (United States)

Zhang, DaDi; Yang, Xiaolong; Zheng, Xiao; Yang, Weitao

2018-04-01

Electron affinity (EA) is the energy released when an additional electron is attached to an atom or a molecule. EA is a fundamental thermochemical property, and it is closely pertinent to other important properties such as electronegativity and hardness. However, accurate prediction of EA is difficult with density functional theory methods. The somewhat large error of the calculated EAs originates mainly from the intrinsic delocalisation error associated with the approximate exchange-correlation functional. In this work, we employ a previously developed non-empirical global scaling correction approach, which explicitly imposes the Perdew-Parr-Levy-Balduz condition to the approximate functional, and achieve a substantially improved accuracy for the calculated EAs. In our approach, the EA is given by the scaling corrected Kohn-Sham lowest unoccupied molecular orbital energy of the neutral molecule, without the need to carry out the self-consistent-field calculation for the anion.

Effect of computational grid on accurate prediction of a wind turbine rotor using delayed detached-eddy simulations

Energy Technology Data Exchange (ETDEWEB)

Bangga, Galih; Weihing, Pascal; Lutz, Thorsten; Krämer, Ewald [University of Stuttgart, Stuttgart (Germany)

2017-05-15

The present study focuses on the impact of grid for accurate prediction of the MEXICO rotor under stalled conditions. Two different blade mesh topologies, O and C-H meshes, and two different grid resolutions are tested for several time step sizes. The simulations are carried out using Delayed detached-eddy simulation (DDES) with two eddy viscosity RANS turbulence models, namely Spalart- Allmaras (SA) and Menter Shear stress transport (SST) k-ω. A high order spatial discretization, WENO (Weighted essentially non- oscillatory) scheme, is used in these computations. The results are validated against measurement data with regards to the sectional loads and the chordwise pressure distributions. The C-H mesh topology is observed to give the best results employing the SST k-ω turbulence model, but the computational cost is more expensive as the grid contains a wake block that increases the number of cells.

Combining first-principles and data modeling for the accurate prediction of the refractive index of organic polymers

Science.gov (United States)

Afzal, Mohammad Atif Faiz; Cheng, Chong; Hachmann, Johannes

2018-06-01

Organic materials with a high index of refraction (RI) are attracting considerable interest due to their potential application in optic and optoelectronic devices. However, most of these applications require an RI value of 1.7 or larger, while typical carbon-based polymers only exhibit values in the range of 1.3-1.5. This paper introduces an efficient computational protocol for the accurate prediction of RI values in polymers to facilitate in silico studies that can guide the discovery and design of next-generation high-RI materials. Our protocol is based on the Lorentz-Lorenz equation and is parametrized by the polarizability and number density values of a given candidate compound. In the proposed scheme, we compute the former using first-principles electronic structure theory and the latter using an approximation based on van der Waals volumes. The critical parameter in the number density approximation is the packing fraction of the bulk polymer, for which we have devised a machine learning model. We demonstrate the performance of the proposed RI protocol by testing its predictions against the experimentally known RI values of 112 optical polymers. Our approach to combine first-principles and data modeling emerges as both a successful and a highly economical path to determining the RI values for a wide range of organic polymers.

Theoretical and Empirical Descriptions of Thermospheric Density

Science.gov (United States)

Solomon, S. C.; Qian, L.

2004-12-01

The longest-term and most accurate overall description the density of the upper thermosphere is provided by analysis of change in the ephemeris of Earth-orbiting satellites. Empirical models of the thermosphere developed in part from these measurements can do a reasonable job of describing thermospheric properties on a climatological basis, but the promise of first-principles global general circulation models of the coupled thermosphere/ionosphere system is that a true high-resolution, predictive capability may ultimately be developed for thermospheric density. However, several issues are encountered when attempting to tune such models so that they accurately represent absolute densities as a function of altitude, and their changes on solar-rotational and solar-cycle time scales. Among these are the crucial ones of getting the heating rates (from both solar and auroral sources) right, getting the cooling rates right, and establishing the appropriate boundary conditions. However, there are several ancillary issues as well, such as the problem of registering a pressure-coordinate model onto an altitude scale, and dealing with possible departures from hydrostatic equilibrium in empirical models. Thus, tuning a theoretical model to match empirical climatology may be difficult, even in the absence of high temporal or spatial variation of the energy sources. We will discuss some of the challenges involved, and show comparisons of simulations using the NCAR Thermosphere-Ionosphere-Electrodynamics General Circulation Model (TIE-GCM) to empirical model estimates of neutral thermosphere density and temperature. We will also show some recent simulations using measured solar irradiance from the TIMED/SEE instrument as input to the TIE-GCM.

Accurate expansion of cylindrical paraxial waves for its straightforward implementation in electromagnetic scattering

Science.gov (United States)

Naserpour, Mahin; Zapata-Rodríguez, Carlos J.

2018-01-01

The evaluation of vector wave fields can be accurately performed by means of diffraction integrals, differential equations and also series expansions. In this paper, a Bessel series expansion which basis relies on the exact solution of the Helmholtz equation in cylindrical coordinates is theoretically developed for the straightforward yet accurate description of low-numerical-aperture focal waves. The validity of this approach is confirmed by explicit application to Gaussian beams and apertured focused fields in the paraxial regime. Finally we discuss how our procedure can be favorably implemented in scattering problems.

Predicting accurate absolute binding energies in aqueous solution

DEFF Research Database (Denmark)

Jensen, Jan Halborg

2015-01-01

Recent predictions of absolute binding free energies of host-guest complexes in aqueous solution using electronic structure theory have been encouraging for some systems, while other systems remain problematic. In this paper I summarize some of the many factors that could easily contribute 1-3 kcal......-represented by continuum models. While I focus on binding free energies in aqueous solution the approach also applies (with minor adjustments) to any free energy difference such as conformational or reaction free energy differences or activation free energies in any solvent....

An employer brand predictive model for talent attraction and retention

Directory of Open Access Journals (Sweden)

Annelize Botha

2011-11-01

Full Text Available Orientation: In an ever shrinking global talent pool organisations use employer brand to attract and retain talent, however, in the absence of theoretical pointers, many organisations are losing out on a powerful business tool by not developing or maintaining their employer brand correctly. Research purpose: This study explores the current state of knowledge about employer brand and identifies the various employer brand building blocks which are conceptually integrated in a predictive model. Motivation for the study: The need for scientific progress though the accurate representation of a set of employer brand phenomena and propositions, which can be empirically tested, motivated this study. Research design, approach and method: This study was nonempirical in approach and searched for linkages between theoretical concepts by making use of relevant contextual data. Theoretical propositions which explain the identified linkages were developed for purpose of further empirical research. Main findings: Key findings suggested that employer brand is influenced by target group needs, a differentiated Employer Value Proposition (EVP, the people strategy, brand consistency, communication of the employer brand and measurement of Human Resources (HR employer branding efforts. Practical/managerial implications: The predictive model provides corporate leaders and their human resource functionaries a theoretical pointer relative to employer brand which could guide more effective talent attraction and retention decisions. Contribution/value add: This study adds to the small base of research available on employer brand and contributes to both scientific progress as well as an improved practical understanding of factors which influence employer brand.

Robust and accurate vectorization of line drawings.

Science.gov (United States)

Hilaire, Xavier; Tombre, Karl

2006-06-01

This paper presents a method for vectorizing the graphical parts of paper-based line drawings. The method consists of separating the input binary image into layers of homogeneous thickness, skeletonizing each layer, segmenting the skeleton by a method based on random sampling, and simplifying the result. The segmentation method is robust with a best bound of 50 percent noise reached for indefinitely long primitives. Accurate estimation of the recognized vector's parameters is enabled by explicitly computing their feasibility domains. Theoretical performance analysis and expression of the complexity of the segmentation method are derived. Experimental results and comparisons with other vectorization systems are also provided.

Using leg muscles as shock absorbers: theoretical predictions and experimental results of drop landing performance.

Science.gov (United States)

Minetti, A E; Ardigò, L P; Susta, D; Cotelli, F

1998-12-01

The use of muscles as power dissipators is investigated in this study, both from the modellistic and the experimental points of view. Theoretical predictions of the drop landing manoeuvre for a range of initial conditions have been obtained by accounting for the mechanical characteristics of knee extensor muscles, the limb geometry and assuming maximum neural activation. Resulting dynamics have been represented in the phase plane (vertical displacement versus speed) to better classify the damping performance. Predictions of safe landing in sedentary subjects were associated to dropping from a maximum (feet) height of 1.6-2.0 m (about 11 m on the moon). Athletes can extend up to 2.6-3.0 m, while for obese males (m = 100 kg, standard stature) the limit should reduce to 0.9-1.3 m. These results have been calculated by including in the model the estimated stiffness of the 'global elastic elements' acting below the squat position. Experimental landings from a height of 0.4, 0.7, 1.1 m (sedentary males (SM) and male (AM) and female (AF) athletes from the alpine ski national team) showed dynamics similar to the model predictions. While the peak power (for a drop height of about 0.7 m) was similar in SM and AF (AM shows a +40% increase, about 33 W/kg), AF stopped the downward movement after a time interval (0.219 +/- 0.030 s) from touch-down 20% significantly shorter than SM. Landing strategy and the effect of anatomical constraints are discussed in the paper.

Modeling and Prediction of Soil Water Vapor Sorption Isotherms

DEFF Research Database (Denmark)

Arthur, Emmanuel; Tuller, Markus; Moldrup, Per

2015-01-01

Soil water vapor sorption isotherms describe the relationship between water activity (aw) and moisture content along adsorption and desorption paths. The isotherms are important for modeling numerous soil processes and are also used to estimate several soil (specific surface area, clay content.......93) for a wide range of soils; and (ii) develop and test regression models for estimating the isotherms from clay content. Preliminary results show reasonable fits of the majority of the investigated empirical and theoretical models to the measured data although some models were not capable to fit both sorption...... directions accurately. Evaluation of the developed prediction equations showed good estimation of the sorption/desorption isotherms for tested soils....

A rapid and accurate approach for prediction of interactomes from co-elution data (PrInCE).

Science.gov (United States)

Stacey, R Greg; Skinnider, Michael A; Scott, Nichollas E; Foster, Leonard J

2017-10-23

An organism's protein interactome, or complete network of protein-protein interactions, defines the protein complexes that drive cellular processes. Techniques for studying protein complexes have traditionally applied targeted strategies such as yeast two-hybrid or affinity purification-mass spectrometry to assess protein interactions. However, given the vast number of protein complexes, more scalable methods are necessary to accelerate interaction discovery and to construct whole interactomes. We recently developed a complementary technique based on the use of protein correlation profiling (PCP) and stable isotope labeling in amino acids in cell culture (SILAC) to assess chromatographic co-elution as evidence of interacting proteins. Importantly, PCP-SILAC is also capable of measuring protein interactions simultaneously under multiple biological conditions, allowing the detection of treatment-specific changes to an interactome. Given the uniqueness and high dimensionality of co-elution data, new tools are needed to compare protein elution profiles, control false discovery rates, and construct an accurate interactome. Here we describe a freely available bioinformatics pipeline, PrInCE, for the analysis of co-elution data. PrInCE is a modular, open-source library that is computationally inexpensive, able to use label and label-free data, and capable of detecting tens of thousands of protein-protein interactions. Using a machine learning approach, PrInCE offers greatly reduced run time, more predicted interactions at the same stringency, prediction of protein complexes, and greater ease of use over previous bioinformatics tools for co-elution data. PrInCE is implemented in Matlab (version R2017a). Source code and standalone executable programs for Windows and Mac OSX are available at https://github.com/fosterlab/PrInCE , where usage instructions can be found. An example dataset and output are also provided for testing purposes. PrInCE is the first fast and easy

Tau decays: A theoretical perspective

International Nuclear Information System (INIS)

Marciano, W.J.

1992-11-01

Theoretical predictions for various tau decay rates are reviewed. Effects of electroweak radiative corrections are described. Implications for precision tests of the standard model and ''new physics'' searches are discussed. A perspective on the tau decay puzzle and 1-prong problem is given

Experimental and Theoretical Dynamic Study of the Aagesta Nuclear Power Station

Energy Technology Data Exchange (ETDEWEB)

Bliselius, P A; Vollmer, H; Aakerhielm, F

1969-12-15

The report presents a final review and summary of all dynamic investigations of the Aagesta nuclear power station. Special attention is paid to the final and unpublished experiments performed in 1965-66. These experiments are discussed and compared to the theoretical predictions. Transfer functions and step responses were measured by perturbations in reactivity and steam load. Three methods were used for transfer function measurements: step functions, trapeze waves and multifrequency functions based on the pseudo-random binary sequence (PRBS). From the frequency analysis we found that the different perturbation methods led to quite consistent results. For the Agesta application the PRBS method is demonstrated to be an accurate and practical method for obtaining experimental transfer functions. The step technique did not give satisfactory results for frequencies above approximately 0.01 Hz. From the static check of the model we may conclude that the experiments agree fairly well mutually and with theory. The measured reactivity coefficients tend to be smaller than the predicted ones. The predicted transients compare well with the measured ones. However, there is a tendency to more peaked power transients from the model. This is believed to be due to the assumption that the moderator could be regarded as one channel. The dynamic experiments carried out at the Agesta nuclear power station demonstrate both the inherent stability and the safety of this plant.

Can Measured Synergy Excitations Accurately Construct Unmeasured Muscle Excitations?

Science.gov (United States)

Bianco, Nicholas A; Patten, Carolynn; Fregly, Benjamin J

2018-01-01

Accurate prediction of muscle and joint contact forces during human movement could improve treatment planning for disorders such as osteoarthritis, stroke, Parkinson's disease, and cerebral palsy. Recent studies suggest that muscle synergies, a low-dimensional representation of a large set of muscle electromyographic (EMG) signals (henceforth called "muscle excitations"), may reduce the redundancy of muscle excitation solutions predicted by optimization methods. This study explores the feasibility of using muscle synergy information extracted from eight muscle EMG signals (henceforth called "included" muscle excitations) to accurately construct muscle excitations from up to 16 additional EMG signals (henceforth called "excluded" muscle excitations). Using treadmill walking data collected at multiple speeds from two subjects (one healthy, one poststroke), we performed muscle synergy analysis on all possible subsets of eight included muscle excitations and evaluated how well the calculated time-varying synergy excitations could construct the remaining excluded muscle excitations (henceforth called "synergy extrapolation"). We found that some, but not all, eight-muscle subsets yielded synergy excitations that achieved >90% extrapolation variance accounted for (VAF). Using the top 10% of subsets, we developed muscle selection heuristics to identify included muscle combinations whose synergy excitations achieved high extrapolation accuracy. For 3, 4, and 5 synergies, these heuristics yielded extrapolation VAF values approximately 5% lower than corresponding reconstruction VAF values for each associated eight-muscle subset. These results suggest that synergy excitations obtained from experimentally measured muscle excitations can accurately construct unmeasured muscle excitations, which could help limit muscle excitations predicted by muscle force optimizations.

Accurate anisotropic material modelling using only tensile tests for hot and cold forming

Science.gov (United States)

Abspoel, M.; Scholting, M. E.; Lansbergen, M.; Neelis, B. M.

2017-09-01

Accurate material data for simulations require a lot of effort. Advanced yield loci require many different kinds of tests and a Forming Limit Curve (FLC) needs a large amount of samples. Many people use simple material models to reduce the effort of testing, however some models are either not accurate enough (i.e. Hill’48), or do not describe new types of materials (i.e. Keeler). Advanced yield loci describe the anisotropic materials behaviour accurately, but are not widely adopted because of the specialized tests, and data post-processing is a hurdle for many. To overcome these issues, correlations between the advanced yield locus points (biaxial, plane strain and shear) and mechanical properties have been investigated. This resulted in accurate prediction of the advanced stress points using only Rm, Ag and r-values in three directions from which a Vegter yield locus can be constructed with low effort. FLC’s can be predicted with the equations of Abspoel & Scholting depending on total elongation A80, r-value and thickness. Both predictive methods are initially developed for steel, aluminium and stainless steel (BCC and FCC materials). The validity of the predicted Vegter yield locus is investigated with simulation and measurements on both hot and cold formed parts and compared with Hill’48. An adapted specimen geometry, to ensure a homogeneous temperature distribution in the Gleeble hot tensile test, was used to measure the mechanical properties needed to predict a hot Vegter yield locus. Since for hot material, testing of stress states other than uniaxial is really challenging, the prediction for the yield locus adds a lot of value. For the hot FLC an A80 sample with a homogeneous temperature distribution is needed which is due to size limitations not possible in the Gleeble tensile tester. Heating the sample in an industrial type furnace and tensile testing it in a dedicated device is a good alternative to determine the necessary parameters for the FLC

Ab-initio theoretical predictions of structural properties of semiconductors

International Nuclear Information System (INIS)

Rodriguez, C.O.; Peltzer y Blanca, E.L.; Cappannini, O.M.

1983-01-01

Calculations of the total energies of Si, GaP and C together with related structural properties are presented. The results show good agreement with experimental values (differences of less than 6%). They also agree with other recent theoretical results. Calculations for Si and GaP have already been reported and are given here as a reference. (L.C.) [pt

Correlation between theoretical anatomical patterns of lymphatic drainage and lymphoscintigraphy findings during sentinel node detection in head and neck melanomas

Energy Technology Data Exchange (ETDEWEB)

Vidal, Monica; Ruiz, Diana Milena [Hospital Clinic de Barcelona, Nuclear Medicine Department, Barcelona (Spain); Vidal-Sicart, Sergi; Paredes, Pilar; Pons, Francesca [Hospital Clinic de Barcelona, Nuclear Medicine Department, Barcelona (Spain); Institut d' Investigacions Biomediques Agusti Pi i Sunyer (IDIBAPS), Barcelona (Spain); Torres, Ferran [Hospital Clinic Barcelona, Statistical of Biostatistics and Data Management Core Facility, IDIBAPS, Barcelona (Spain); Universitat Autonoma de Barcelona, Biostatistics Unit, Faculty of Medicine, Barcelona (Spain)

2016-04-15

In the diagnosis of head and neck melanoma, lymphatic drainage is complex and highly variable. As regional lymph node metastasis is one of the most important prognostic factors, lymphoscintigraphy can help map individual drainage patterns. The aim of this study was to compare the results of lymphoscintigraphy and sentinel lymph node (SLN) detection with theoretical anatomical patterns of lymphatic drainage based on the location of the primary tumour lesion in patients with head and neck melanoma. We also determined the percentage of discrepancies between our lymphoscintigraphy and the theoretical location of nodal drainage predicted by a large lymphoscintigraphic database, in order to explain recurrence and false-negative SLN biopsies. In this retrospective study of 152 patients with head and neck melanoma, the locations of the SLNs on lymphoscintigraphy and detected intraoperatively were compared with the lymphatic drainage predicted by on-line software based on a large melanoma database. All patients showed lymphatic drainage and in all patients at least one SLN was identified by lymphoscintigraphy. Of the 152 patients, 4 had a primary lesion in areas that were not described in the Sydney Melanoma Unit database, so agreement could only be evaluated in 148 patients. Agreement between lymphoscintigraphic findings and the theoretical lymphatic drainage predicted by the software was completely concordant in 119 of the 148 patients (80.4 %, 95 % CI 73.3 - 86 %). However, this concordance was partial (some concordant nodes and others not) in 18 patients (12.2 %, 95 % CI 7.8 - 18.4 %). Discordance was complete in 11 patients (7.4 %, 95 % CI 4.2 - 12.8 %). In melanoma of the head and neck there is a high correlation between lymphatic drainage found by lymphoscintigraphy and the predicted drainage pattern and basins provided by a large reference database. Due to unpredictable drainage, preoperative lymphoscintigraphy is essential to accurately detect the SLNs in head and

Enhancement of a Turbulence Sub-Model for More Accurate Predictions of Vertical Stratifications in 3D Coastal and Estuarine Modeling

Directory of Open Access Journals (Sweden)

Wenrui Huang

2010-03-01

Full Text Available This paper presents an improvement of the Mellor and Yamada's 2nd order turbulence model in the Princeton Ocean Model (POM for better predictions of vertical stratifications of salinity in estuaries. The model was evaluated in the strongly stratified estuary, Apalachicola River, Florida, USA. The three-dimensional hydrodynamic model was applied to study the stratified flow and salinity intrusion in the estuary in response to tide, wind, and buoyancy forces. Model tests indicate that model predictions over estimate the stratification when using the default turbulent parameters. Analytic studies of density-induced and wind-induced flows indicate that accurate estimation of vertical eddy viscosity plays an important role in describing vertical profiles. Initial model revision experiments show that the traditional approach of modifying empirical constants in the turbulence model leads to numerical instability. In order to improve the performance of the turbulence model while maintaining numerical stability, a stratification factor was introduced to allow adjustment of the vertical turbulent eddy viscosity and diffusivity. Sensitivity studies indicate that the stratification factor, ranging from 1.0 to 1.2, does not cause numerical instability in Apalachicola River. Model simulations show that increasing the turbulent eddy viscosity by a stratification factor of 1.12 results in an optimal agreement between model predictions and observations in the case study presented in this study. Using the proposed stratification factor provides a useful way for coastal modelers to improve the turbulence model performance in predicting vertical turbulent mixing in stratified estuaries and coastal waters.

Neural Fuzzy Inference System-Based Weather Prediction Model and Its Precipitation Predicting Experiment

Directory of Open Access Journals (Sweden)

Jing Lu

2014-11-01

Full Text Available We propose a weather prediction model in this article based on neural network and fuzzy inference system (NFIS-WPM, and then apply it to predict daily fuzzy precipitation given meteorological premises for testing. The model consists of two parts: the first part is the “fuzzy rule-based neural network”, which simulates sequential relations among fuzzy sets using artificial neural network; and the second part is the “neural fuzzy inference system”, which is based on the first part, but could learn new fuzzy rules from the previous ones according to the algorithm we proposed. NFIS-WPM (High Pro and NFIS-WPM (Ave are improved versions of this model. It is well known that the need for accurate weather prediction is apparent when considering the benefits. However, the excessive pursuit of accuracy in weather prediction makes some of the “accurate” prediction results meaningless and the numerical prediction model is often complex and time-consuming. By adapting this novel model to a precipitation prediction problem, we make the predicted outcomes of precipitation more accurate and the prediction methods simpler than by using the complex numerical forecasting model that would occupy large computation resources, be time-consuming and which has a low predictive accuracy rate. Accordingly, we achieve more accurate predictive precipitation results than by using traditional artificial neural networks that have low predictive accuracy.

Dynamic Load on a Pipe Caused by Acetylene Detonations – Experiments and Theoretical Approaches

Directory of Open Access Journals (Sweden)

Axel Sperber

1999-01-01

Full Text Available The load acting on the wall of a pipe by a detonation, which is travelling through, is not yet well characterized. The main reasons are the limited amount of sufficiently accurate pressure time history data and the requirement of considering the dynamics of the system. Laser vibrometry measurements were performed to determine the dynamic response of the pipe wall on a detonation. Different modelling approaches were used to quantify, theoretically, the radial displacements of the pipe wall. There is good agreement between measured and predicted values of vibration frequencies and the propagation velocities of transverse waves. Discrepancies mainly due to wave propagation effects were found in the amplitudes of the radial velocities. They might be overcome by the use of a dynamic load factor or improved modelling methods.

Accurate simulation of geometry, singlet-singlet and triplet-singlet excitation of cyclometalated iridium(III) complex.

Science.gov (United States)

Wang, Jian; Bai, Fu-Quan; Xia, Bao-Hui; Zhang, Hong-Xing; Cui, Tian

2014-03-01

In the current contribution, we present a critical study of the theoretical protocol used for the determination of the electronic spectra properties of luminescent cyclometalated iridium(III) complex, [Ir(III)(ppy)₂H₂dcbpy]⁺ (where, ppy = 2-phenylpyridine, H₂dcbpy = 2,2'-bipyridine-4,4'-dicarboxylic acid), considered as a representative example of the various problems related to the prediction of electronic spectra of transition metal complex. The choice of the exchange-correlation functional is crucial for the validity of the conclusions that would be drawn from the numerical results. The influence of the exchange-correlation on geometry parameter and absorption/emission band, the role of solvent effects on time-dependent density function theory (TD-DFT) calculations, as well as the importance of the chosen proper procedure to optimize triplet excited geometry, have been thus examined in detail. From the obtained results, some general conclusions and guidelines are presented: i) PBE0 functional is the most accurate in prediction of ground state geometry; ii) the well-established B3LYP, B3P86, PBE0, and X3LYP have similar accuracy in calculation of absorption spectrum; and iii) the hybrid approach TD-DFT//CIS gives out excellent agreement in the evaluation of triplet excitation energy.

Theoretical-experimental comparison of vitrified glass container behavior using the Castem system

International Nuclear Information System (INIS)

Moncouyoux, J.P.; Jamet, P.; Combescure, A.; Millard, A.

1989-01-01

This paper compares theoretical predictions of vitrified nuclear waste glass package collapse with experimental values in order to qualify the mathematical models describing canister deformation under external pressure loads. After briefly outlining the program and describing the experiments performed, the paper discusses the theoretical predictions based on the INCA code from the CEA's CASTEM system

Evaluation of DNA bending models in their capacity to predict electrophoretic migration anomalies of satellite DNA sequences.

Science.gov (United States)

Matyášek, Roman; Fulneček, Jaroslav; Kovařík, Aleš

2013-09-01

DNA containing a sequence that generates a local curvature exhibits a pronounced retardation in electrophoretic mobility. Various theoretical models have been proposed to explain relationship between DNA structural features and migration anomaly. Here, we studied the capacity of 15 static wedge-bending models to predict electrophoretic behavior of 69 satellite monomers derived from four divergent families. All monomers exhibited retarded mobility in PAGE corresponding to retardation factors ranging 1.02-1.54. The curvature varied both within and across the groups and correlated with the number, position, and lengths of A-tracts. Two dinucleotide models provided strong correlation between gel mobility and curvature prediction; two trinucleotide models were satisfactory while remaining dinucleotide models provided intermediate results with reliable prediction for subsets of sequences only. In some cases, similarly shaped molecules exhibited relatively large differences in mobility and vice versa. Generally less accurate predictions were obtained in groups containing less homogeneous sequences possessing distinct structural features. In conclusion, relatively universal theoretical models were identified suitable for the analysis of natural sequences known to harbor relatively moderate curvature. These models could be potentially applied to genome wide studies. However, in silico predictions should be viewed in context of experimental measurement of intrinsic DNA curvature. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Long Range Aircraft Trajectory Prediction

OpenAIRE

Magister, Tone

2009-01-01

The subject of the paper is the improvement of the aircraft future trajectory prediction accuracy for long-range airborne separation assurance. The strategic planning of safe aircraft flights and effective conflict avoidance tactics demand timely and accurate conflict detection based upon future four–dimensional airborne traffic situation prediction which is as accurate as each aircraft flight trajectory prediction. The improved kinematics model of aircraft relative flight considering flight ...

To help, or not to help, that is not the only question: An investigation of the interplay of different factors to predict helping behavior in an accurate and effective way.

OpenAIRE

Urschler, David F.

2016-01-01

Previous research has shown that people’s willingness to help those in need is influenced by a multitude of factors (e.g., perceived dangerousness of a situation, cost-benefit analysis, attributions of responsibility, kinship, status, and culture). However, past research has often focused on single factors to predict helping intentions. Therefore, the present thesis examines the interplay of different factors in order to predict helping intentions in the most accurate and effective way. Th...

Prediction by graph theoretic measures of structural effects in proteins arising from non-synonymous single nucleotide polymorphisms.

Directory of Open Access Journals (Sweden)

Tammy M K Cheng

Full Text Available Recent analyses of human genome sequences have given rise to impressive advances in identifying non-synonymous single nucleotide polymorphisms (nsSNPs. By contrast, the annotation of nsSNPs and their links to diseases are progressing at a much slower pace. Many of the current approaches to analysing disease-associated nsSNPs use primarily sequence and evolutionary information, while structural information is relatively less exploited. In order to explore the potential of such information, we developed a structure-based approach, Bongo (Bonds ON Graph, to predict structural effects of nsSNPs. Bongo considers protein structures as residue-residue interaction networks and applies graph theoretical measures to identify the residues that are critical for maintaining structural stability by assessing the consequences on the interaction network of single point mutations. Our results show that Bongo is able to identify mutations that cause both local and global structural effects, with a remarkably low false positive rate. Application of the Bongo method to the prediction of 506 disease-associated nsSNPs resulted in a performance (positive predictive value, PPV, 78.5% similar to that of PolyPhen (PPV, 77.2% and PANTHER (PPV, 72.2%. As the Bongo method is solely structure-based, our results indicate that the structural changes resulting from nsSNPs are closely associated to their pathological consequences.

Absolute Hounsfield unit measurement on noncontrast computed tomography cannot accurately predict struvite stone composition.

Science.gov (United States)

Marchini, Giovanni Scala; Gebreselassie, Surafel; Liu, Xiaobo; Pynadath, Cindy; Snyder, Grace; Monga, Manoj

2013-02-01

The purpose of our study was to determine, in vivo, whether single-energy noncontrast computed tomography (NCCT) can accurately predict the presence/percentage of struvite stone composition. We retrospectively searched for all patients with struvite components on stone composition analysis between January 2008 and March 2012. Inclusion criteria were NCCT prior to stone analysis and stone size ≥4 mm. A single urologist, blinded to stone composition, reviewed all NCCT to acquire stone location, dimensions, and Hounsfield unit (HU). HU density (HUD) was calculated by dividing mean HU by the stone's largest transverse diameter. Stone analysis was performed via Fourier transform infrared spectrometry. Independent sample Student's t-test and analysis of variance (ANOVA) were used to compare HU/HUD among groups. Spearman's correlation test was used to determine the correlation between HU and stone size and also HU/HUD to % of each component within the stone. Significance was considered if pR=0.017; p=0.912) and negative with HUD (R=-0.20; p=0.898). Overall, 3 (6.8%) had stones (n=5) with other miscellaneous stones (n=39), no difference was found for HU (p=0.09) but HUD was significantly lower for pure stones (27.9±23.6 v 72.5±55.9, respectively; p=0.006). Again, significant overlaps were seen. Pure struvite stones have significantly lower HUD than mixed struvite stones, but overlap exists. A low HUD may increase the suspicion for a pure struvite calculus.

Theoretical prediction and impact of fundamental electric dipole moments

International Nuclear Information System (INIS)

Ellis, Sebastian A.R.; Kane, Gordon L.

2016-01-01

The predicted Standard Model (SM) electric dipole moments (EDMs) of electrons and quarks are tiny, providing an important window to observe new physics. Theories beyond the SM typically allow relatively large EDMs. The EDMs depend on the relative phases of terms in the effective Lagrangian of the extended theory, which are generally unknown. Underlying theories, such as string/M-theories compactified to four dimensions, could predict the phases and thus EDMs in the resulting supersymmetric (SUSY) theory. Earlier one of us, with collaborators, made such a prediction and found, unexpectedly, that the phases were predicted to be zero at tree level in the theory at the unification or string scale ∼O(10 16 GeV). Electroweak (EW) scale EDMs still arise via running from the high scale, and depend only on the SM Yukawa couplings that also give the CKM phase. Here we extend the earlier work by studying the dependence of the low scale EDMs on the constrained but not fully known fundamental Yukawa couplings. The dominant contribution is from two loop diagrams and is not sensitive to the choice of Yukawa texture. The electron EDM should not be found to be larger than about 5×10 −30 e cm, and the neutron EDM should not be larger than about 5×10 −29 e cm. These values are quite a bit smaller than the reported predictions from Split SUSY and typical effective theories, but much larger than the Standard Model prediction. Also, since models with random phases typically give much larger EDMs, it is a significant testable prediction of compactified M-theory that the EDMs should not be above these upper limits. The actual EDMs can be below the limits, so once they are measured they could provide new insight into the fundamental Yukawa couplings of leptons and quarks. We comment also on the role of strong CP violation. EDMs probe fundamental physics near the Planck scale.

Theoretical prediction and impact of fundamental electric dipole moments

Energy Technology Data Exchange (ETDEWEB)

Ellis, Sebastian A.R.; Kane, Gordon L. [Michigan Center for Theoretical Physics (MCTP),Department of Physics, University of Michigan,Ann Arbor, MI 48109 (United States)

2016-01-13

The predicted Standard Model (SM) electric dipole moments (EDMs) of electrons and quarks are tiny, providing an important window to observe new physics. Theories beyond the SM typically allow relatively large EDMs. The EDMs depend on the relative phases of terms in the effective Lagrangian of the extended theory, which are generally unknown. Underlying theories, such as string/M-theories compactified to four dimensions, could predict the phases and thus EDMs in the resulting supersymmetric (SUSY) theory. Earlier one of us, with collaborators, made such a prediction and found, unexpectedly, that the phases were predicted to be zero at tree level in the theory at the unification or string scale ∼O(10{sup 16} GeV). Electroweak (EW) scale EDMs still arise via running from the high scale, and depend only on the SM Yukawa couplings that also give the CKM phase. Here we extend the earlier work by studying the dependence of the low scale EDMs on the constrained but not fully known fundamental Yukawa couplings. The dominant contribution is from two loop diagrams and is not sensitive to the choice of Yukawa texture. The electron EDM should not be found to be larger than about 5×10{sup −30}e cm, and the neutron EDM should not be larger than about 5×10{sup −29}e cm. These values are quite a bit smaller than the reported predictions from Split SUSY and typical effective theories, but much larger than the Standard Model prediction. Also, since models with random phases typically give much larger EDMs, it is a significant testable prediction of compactified M-theory that the EDMs should not be above these upper limits. The actual EDMs can be below the limits, so once they are measured they could provide new insight into the fundamental Yukawa couplings of leptons and quarks. We comment also on the role of strong CP violation. EDMs probe fundamental physics near the Planck scale.

Theoretical isochrones with decreasing gravitational constant

International Nuclear Information System (INIS)

Vandenberg, D.A.

1976-01-01

Van Flandern has postulated a variation of the gravitational constant at the rate approximately -8 x 10 -11 /yr. This variation, consistent with Hoyle-Narlikar and Dirac cosmologies, has been assumed in the computation of a 5 x 10 9 yr theoretical isochrone. Present results show that, even for this age, theory predicts a cluster turn-off luminosity approximately 0.5 to 1.0 mag fainter than the observed turn-offs of globular clusters. Unsatisfactory agreement between theoretical and observed luminosity functions is also indicated. (author)

Estimating the state of a geophysical system with sparse observations: time delay methods to achieve accurate initial states for prediction

Science.gov (United States)

An, Zhe; Rey, Daniel; Ye, Jingxin; Abarbanel, Henry D. I.

2017-01-01

The problem of forecasting the behavior of a complex dynamical system through analysis of observational time-series data becomes difficult when the system expresses chaotic behavior and the measurements are sparse, in both space and/or time. Despite the fact that this situation is quite typical across many fields, including numerical weather prediction, the issue of whether the available observations are "sufficient" for generating successful forecasts is still not well understood. An analysis by Whartenby et al. (2013) found that in the context of the nonlinear shallow water equations on a β plane, standard nudging techniques require observing approximately 70 % of the full set of state variables. Here we examine the same system using a method introduced by Rey et al. (2014a), which generalizes standard nudging methods to utilize time delayed measurements. We show that in certain circumstances, it provides a sizable reduction in the number of observations required to construct accurate estimates and high-quality predictions. In particular, we find that this estimate of 70 % can be reduced to about 33 % using time delays, and even further if Lagrangian drifter locations are also used as measurements.

An AP endonuclease 1-DNA polymerase beta complex: theoretical prediction of interacting surfaces.

Directory of Open Access Journals (Sweden)

Alexej Abyzov

2008-04-01

Full Text Available Abasic (AP sites in DNA arise through both endogenous and exogenous mechanisms. Since AP sites can prevent replication and transcription, the cell contains systems for their identification and repair. AP endonuclease (APEX1 cleaves the phosphodiester backbone 5' to the AP site. The cleavage, a key step in the base excision repair pathway, is followed by nucleotide insertion and removal of the downstream deoxyribose moiety, performed most often by DNA polymerase beta (pol-beta. While yeast two-hybrid studies and electrophoretic mobility shift assays provide evidence for interaction of APEX1 and pol-beta, the specifics remain obscure. We describe a theoretical study designed to predict detailed interacting surfaces between APEX1 and pol-beta based on published co-crystal structures of each enzyme bound to DNA. Several potentially interacting complexes were identified by sliding the protein molecules along DNA: two with pol-beta located downstream of APEX1 (3' to the damaged site and three with pol-beta located upstream of APEX1 (5' to the damaged site. Molecular dynamics (MD simulations, ensuring geometrical complementarity of interfaces, enabled us to predict interacting residues and calculate binding energies, which in two cases were sufficient (approximately -10.0 kcal/mol to form a stable complex and in one case a weakly interacting complex. Analysis of interface behavior during MD simulation and visual inspection of interfaces allowed us to conclude that complexes with pol-beta at the 3'-side of APEX1 are those most likely to occur in vivo. Additional multiple sequence analyses of APEX1 and pol-beta in related organisms identified a set of correlated mutations of specific residues at the predicted interfaces. Based on these results, we propose that pol-beta in the open or closed conformation interacts and makes a stable interface with APEX1 bound to a cleaved abasic site on the 3' side. The method described here can be used for analysis in

A Real-Time Accurate Model and Its Predictive Fuzzy PID Controller for Pumped Storage Unit via Error Compensation

Directory of Open Access Journals (Sweden)

Jianzhong Zhou

2017-12-01

Full Text Available Model simulation and control of pumped storage unit (PSU are essential to improve the dynamic quality of power station. Only under the premise of the PSU models reflecting the actual transient process, the novel control method can be properly applied in the engineering. The contributions of this paper are that (1 a real-time accurate equivalent circuit model (RAECM of PSU via error compensation is proposed to reconcile the conflict between real-time online simulation and accuracy under various operating conditions, and (2 an adaptive predicted fuzzy PID controller (APFPID based on RAECM is put forward to overcome the instability of conventional control under no-load conditions with low water head. Respectively, all hydraulic factors in pipeline system are fully considered based on equivalent lumped-circuits theorem. The pretreatment, which consists of improved Suter-transformation and BP neural network, and online simulation method featured by two iterative loops are synthetically proposed to improve the solving accuracy of the pump-turbine. Moreover, the modified formulas for compensating error are derived with variable-spatial discretization to improve the accuracy of the real-time simulation further. The implicit RadauIIA method is verified to be more suitable for PSUGS owing to wider stable domain. Then, APFPID controller is constructed based on the integration of fuzzy PID and the model predictive control. Rolling prediction by RAECM is proposed to replace rolling optimization with its computational speed guaranteed. Finally, the simulation and on-site measurements are compared to prove trustworthy of RAECM under various running conditions. Comparative experiments also indicate that APFPID controller outperforms other controllers in most cases, especially low water head conditions. Satisfying results of RAECM have been achieved in engineering and it provides a novel model reference for PSUGS.

International Conference on Recent Advances in Spectroscopy : Theoretical, Experimental, and Astrophysical Perspectives

CERN Document Server

Chaudhuri, Rajat K; Raveendran, A. V; Satya Narayanan, A; Recent Advances in Spectroscopy : Theoretical, Astrophysical and Experimental Perspectives

2010-01-01

In recent years there have been great advances in the fields of laboratory and astronomical spectroscopy. These have been equally matched by large-scale computations using state-of-the-art theoretical methods. The accurate atomic opacities that are available today play a great role in the field of biomedical research using nanotechnology. The proceedings of the "International Conference on Recent Advances in Spectroscopy: Theoretical, Experimental and Astrophysical Perspectives" contain both invited and contributory papers, which give the most recent results by the peers in the areas of theoretical and experimental atomic physics as well as observational astrophysics.

Theoretical study of near-threshold electron-molecule scattering

International Nuclear Information System (INIS)

Morrison, M.A.

1989-01-01

We have been engaged in carrying out a foundation study on problems pertaining to near-threshold nuclear excitations in e-H 2 scattering. The primary goals of this study are: to investigate the severity and nature of the anticipated breakdown of the adiabatic-nuclei (AN) approximation, first for rotation only (in the rigid-rotator approximation), and then for vibration; to determine a data base of accurate ab initio cross sections for this important system; to implement and test accurate, computationally-tractable model potentials for exchange and polarization effects; and to begin the exploration of alternative scattering theories for near-threshold collisions. This study has provided a well-defined theoretical context for our future investigations. Second, it has enabled us to identify and quantify several serious problems in the theory of near-threshold electron-molecule scattering that demand attention. And finally, it has led to the development of some of the theoretical and computational apparatus that will form the foundation of future work. In this report, we shall review our progress to date, emphasizing work completed during the current contract year. 17 refs., 5 figs., 1 tab

Theoretical prediction of the electronic transport properties of the Al-Cu alloys based on the first-principle calculation and Boltzmann transport equation

Science.gov (United States)

Choi, Garam; Lee, Won Bo

Metal alloys, especially Al-based, are commonly-used materials for various industrial applications. In this paper, the Al-Cu alloys with varying the Al-Cu ratio were investigated based on the first-principle calculation using density functional theory. And the electronic transport properties of the Al-Cu alloys were carried out using Boltzmann transport theory. From the results, the transport properties decrease with Cu-containing ratio at the temperature from moderate to high, but with non-linearity. It is inferred by various scattering effects from the calculation results with relaxation time approximation. For the Al-Cu alloy system, where it is hard to find the reliable experimental data for various alloys, it supports understanding and expectation for the thermal electrical properties from the theoretical prediction. Theoretical and computational soft matters laboratory.

Enthalpy/entropy contributions to conformational KIEs: theoretical predictions and comparison with experiment.

Science.gov (United States)

Fong, Aaron; Meyer, Matthew P; O'Leary, Daniel J

2013-02-18

Previous theoretical studies of Mislow's doubly-bridged biphenyl ketone 1 and dihydrodimethylphenanthrene 2 have determined significant entropic contributions to their normal (1) and inverse (2) conformational kinetic isotope effects (CKIEs). To broaden our investigation, we have used density functional methods to characterize the potential energy surfaces and vibrational frequencies for ground and transition structures of additional systems with measured CKIEs, including [2.2]-metaparacyclophane-d (3), 1,1'-binaphthyl (4), 2,2'-dibromo-[1,1'-biphenyl]-4,4'-dicarboxylic acid (5), and the 2-(N,N,N-trimethyl)-2'-(N,N-dimethyl)-diaminobiphenyl cation (6). We have also computed CKIEs in a number of systems whose experimental CKIEs are unknown. These include analogs of 1 in which the C=O groups have been replaced with CH₂ (7), O (8), and S (9) atoms and ring-expanded variants of 2 containing CH₂ (10), O (11), S (12), or C=O (13) groups. Vibrational entropy contributes to the CKIEs in all of these systems with the exception of cyclophane 3, whose isotope effect is predicted to be purely enthalpic in origin and whose Bigeleisen-Mayer ZPE term is equivalent to DDH‡. There is variable correspondence between these terms in the other molecules studied, thus identifying additional examples of systems in which the Bigeleisen-Mayer formalism does not correlate with DH/DS dissections.

Enthalpy/Entropy Contributions to Conformational KIEs: Theoretical Predictions and Comparison with Experiment

Directory of Open Access Journals (Sweden)

Aaron Fong

2013-02-01

Full Text Available Previous theoretical studies of Mislow’s doubly-bridged biphenyl ketone 1 and dihydrodimethylphenanthrene 2 have determined significant entropic contributions to their normal (1 and inverse (2 conformational kinetic isotope effects (CKIEs. To broaden our investigation, we have used density functional methods to characterize the potential energy surfaces and vibrational frequencies for ground and transition structures of additional systems with measured CKIEs, including [2.2]-metaparacyclophane-d (3, 1,1'-binaphthyl (4, 2,2'-dibromo-[1,1'-biphenyl]-4,4'-dicarboxylic acid (5, and the 2-(N,N,N-trimethyl-2'-(N,N-dimethyl-diaminobiphenyl cation (6. We have also computed CKIEs in a number of systems whose experimental CKIEs are unknown. These include analogs of 1 in which the C=O groups have been replaced with CH2 (7, O (8, and S (9 atoms and ring-expanded variants of 2 containing CH2 (10, O (11, S (12, or C=O (13 groups. Vibrational entropy contributes to the CKIEs in all of these systems with the exception of cyclophane 3, whose isotope effect is predicted to be purely enthalpic in origin and whose Bigeleisen-Mayer ZPE term is equivalent to ΔΔ H‡. There is variable correspondence between these terms in the other molecules studied, thus identifying additional examples of systems in which the Bigeleisen-Mayer formalism does not correlate with ΔH/ΔS dissections.

Metabolite signal identification in accurate mass metabolomics data with MZedDB, an interactive m/z annotation tool utilising predicted ionisation behaviour 'rules'

Directory of Open Access Journals (Sweden)

Snowdon Stuart

2009-07-01

Full Text Available Abstract Background Metabolomics experiments using Mass Spectrometry (MS technology measure the mass to charge ratio (m/z and intensity of ionised molecules in crude extracts of complex biological samples to generate high dimensional metabolite 'fingerprint' or metabolite 'profile' data. High resolution MS instruments perform routinely with a mass accuracy of Results Metabolite 'structures' harvested from publicly accessible databases were converted into a common format to generate a comprehensive archive in MZedDB. 'Rules' were derived from chemical information that allowed MZedDB to generate a list of adducts and neutral loss fragments putatively able to form for each structure and calculate, on the fly, the exact molecular weight of every potential ionisation product to provide targets for annotation searches based on accurate mass. We demonstrate that data matrices representing populations of ionisation products generated from different biological matrices contain a large proportion (sometimes > 50% of molecular isotopes, salt adducts and neutral loss fragments. Correlation analysis of ESI-MS data features confirmed the predicted relationships of m/z signals. An integrated isotope enumerator in MZedDB allowed verification of exact isotopic pattern distributions to corroborate experimental data. Conclusion We conclude that although ultra-high accurate mass instruments provide major insight into the chemical diversity of biological extracts, the facile annotation of a large proportion of signals is not possible by simple, automated query of current databases using computed molecular formulae. Parameterising MZedDB to take into account predicted ionisation behaviour and the biological source of any sample improves greatly both the frequency and accuracy of potential annotation 'hits' in ESI-MS data.

CFD-FEM coupling for accurate prediction of thermal fatigue

International Nuclear Information System (INIS)

Hannink, M.H.C.; Kuczaj, A.K.; Blom, F.J.; Church, J.M.; Komen, E.M.J.

2009-01-01

Thermal fatigue is a safety related issue in primary pipework systems of nuclear power plants. Life extension of current reactors and the design of a next generation of new reactors lead to growing importance of research in this direction. The thermal fatigue degradation mechanism is induced by temperature fluctuations in a fluid, which arise from mixing of hot and cold flows. Accompanied physical phenomena include thermal stratification, thermal striping, and turbulence [1]. Current plant instrumentation systems allow monitoring of possible causes as stratification and temperature gradients at fatigue susceptible locations [1]. However, high-cycle temperature fluctuations associated with turbulent mixing cannot be adequately detected by common thermocouple instrumentations. For a proper evaluation of thermal fatigue, therefore, numerical simulations are necessary that couple instantaneous fluid and solid interactions. In this work, a strategy for the numerical prediction of thermal fatigue is presented. The approach couples Computational Fluid Dynamics (CFD) and the Finite Element Method (FEM). For the development of the computational approach, a classical test case for the investigation of thermal fatigue problems is studied, i.e. mixing in a T-junction. Due to turbulent mixing of hot and cold fluids in two perpendicularly connected pipes, temperature fluctuations arise in the mixing zone downstream in the flow. Subsequently, these temperature fluctuations are also induced in the pipes. The stresses that arise due to the fluctuations may eventually lead to thermal fatigue. In the first step of the applied procedure, the temperature fluctuations in both fluid and structure are calculated using the CFD method. Subsequently, the temperature fluctuations in the structure are imposed as thermal loads in a FEM model of the pipes. A mechanical analysis is then performed to determine the thermal stresses, which are used to predict the fatigue lifetime of the structure

A theoretical perspective on road safety communication campaigns.

Science.gov (United States)

Elvik, Rune

2016-12-01

This paper proposes a theoretical perspective on road safety communication campaigns, which may help in identifying the conditions under which such campaigns can be effective. The paper proposes that, from a theoretical point of view, it is reasonable to assume that road user behaviour is, by and large, subjectively rational. This means that road users are assumed to behave the way they think is best. If this assumption is accepted, the best theoretical prediction is that road safety campaigns consisting of persuasive messages only will have no effect on road user behaviour and accordingly no effect on accidents. This theoretical prediction is not supported by meta-analyses of studies that have evaluated the effects of road safety communication campaigns. These analyses conclude that, on the average, such campaigns are associated with an accident reduction. The paper discusses whether this finding can be explained theoretically. The discussion relies on the distinction made by many modern theorists between bounded and perfect rationality. Road user behaviour is characterised by bounded rationality. Hence, if road users can gain insight into the bounds of their rationality, so that they see advantages to themselves of changing behaviour, they are likely to do so. It is, however, largely unknown whether such a mechanism explains why some road safety communication campaigns have been found to be more effective than others. Copyright © 2015 Elsevier Ltd. All rights reserved.

A reduced theoretical model for estimating condensation effects in combustion-heated hypersonic tunnel

Science.gov (United States)

Lin, L.; Luo, X.; Qin, F.; Yang, J.

2018-03-01

As one of the combustion products of hydrocarbon fuels in a combustion-heated wind tunnel, water vapor may condense during the rapid expansion process, which will lead to a complex two-phase flow inside the wind tunnel and even change the design flow conditions at the nozzle exit. The coupling of the phase transition and the compressible flow makes the estimation of the condensation effects in such wind tunnels very difficult and time-consuming. In this work, a reduced theoretical model is developed to approximately compute the nozzle-exit conditions of a flow including real-gas and homogeneous condensation effects. Specifically, the conservation equations of the axisymmetric flow are first approximated in the quasi-one-dimensional way. Then, the complex process is split into two steps, i.e., a real-gas nozzle flow but excluding condensation, resulting in supersaturated nozzle-exit conditions, and a discontinuous jump at the end of the nozzle from the supersaturated state to a saturated state. Compared with two-dimensional numerical simulations implemented with a detailed condensation model, the reduced model predicts the flow parameters with good accuracy except for some deviations caused by the two-dimensional effect. Therefore, this reduced theoretical model can provide a fast, simple but also accurate estimation of the condensation effect in combustion-heated hypersonic tunnels.

An experimental and theoretical study of decentralized gas fired liquid heating

Energy Technology Data Exchange (ETDEWEB)

Christensen, Rolf

1996-12-01

The effects on the energy situation in industry when gas fired liquid heaters replace steam have been determined by energy surveys performed in a brewery and a slaughterhouse, measurements of the performance and emissions from liquid heaters installed in these industries, and theoretical analyses of the potential energy. The theoretical study in the first part of the project provides information that allows assessment of the effects on the energy situation, of a part or complete conversion to decentralized heating, under the conditions prevailing in the industries concerned. The second part of the project focused on increasing the liquid heater efficiency and reducing emissions of carbon monoxide and hydrocarbons. Heat transfer and pressure drop for a corrugated tube was investigated experimentally. Empirical correlations for heat transfer and pressure drop for a corrugated tube were developed. These correlations were used in the design model that was developed within this project. The design model was validated against experimental data and data from an industrial application, where a section of the smooth heat exchanger tube was replaced with a corrugated tube. The results show that the design model predicts the outlet flue gas temperature and the heater efficiency quite accurately. The wall temperature at the first corrugation is also predicted with reasonable accuracy. These results make it possible to calculate the location where a corrugated tube can be inserted without causing subcooled boiling or severe fouling. It is shown that emissions of carbon monoxide and hydrocarbons can be held at low levels, even when conventional industrial burners are used. The use of nozzles that produce long soft flames increase the risk for large emissions of hydrocarbons and carbon monoxide. 125 refs, 89 figs, 16 tabs

Theoretical perspective for baryon number violation

International Nuclear Information System (INIS)

Langacker, P.

1982-01-01

In this talk I describe the theoretical predictions for proton decay and other baryon number violating processes, emphasizing that there are many models and theories involving baryon number violation and that it is an experimental problem to distinguish between them. I first review the the theoretical predictions for the unification mass M/sub X/ and for the weak angle sin 2 theta/sub W/. It will be seen that the class of models involving an Su 3 x SU 2 x U 1 invariant desert between M/sub W/ and M/sub X/ are strongly favored. I then turn to baryon number violation. The proton lifetime and branching ratio predictions for the SU 5 and other 3-2-1 desert models are reviewed, with emphasis on distinguishing between models and on the implications of the small value of the QCD parameter lambda/sub anti MS/ that seems to be favored by the data. I then discuss the consequences of low energy supersymmetry for proton decay, nuclear effects, and models with low mass scales. Finally, I mention possible implications of the anomalously large flux of cosmic ray antiprotons that has recently been reported

Efficient Prediction of Progesterone Receptor Interactome Using a Support Vector Machine Model

Directory of Open Access Journals (Sweden)

Ji-Long Liu

2015-03-01

Full Text Available Protein-protein interaction (PPI is essential for almost all cellular processes and identification of PPI is a crucial task for biomedical researchers. So far, most computational studies of PPI are intended for pair-wise prediction. Theoretically, predicting protein partners for a single protein is likely a simpler problem. Given enough data for a particular protein, the results can be more accurate than general PPI predictors. In the present study, we assessed the potential of using the support vector machine (SVM model with selected features centered on a particular protein for PPI prediction. As a proof-of-concept study, we applied this method to identify the interactome of progesterone receptor (PR, a protein which is essential for coordinating female reproduction in mammals by mediating the actions of ovarian progesterone. We achieved an accuracy of 91.9%, sensitivity of 92.8% and specificity of 91.2%. Our method is generally applicable to any other proteins and therefore may be of help in guiding biomedical experiments.

A new model for the accurate calculation of natural gas viscosity

OpenAIRE

Xiaohong Yang; Shunxi Zhang; Weiling Zhu

2017-01-01

Viscosity of natural gas is a basic and important parameter, of theoretical and practical significance in the domain of natural gas recovery, transmission and processing. In order to obtain the accurate viscosity data efficiently at a low cost, a new model and its corresponding functional relation are derived on the basis of the relationship among viscosity, temperature and density derived from the kinetic theory of gases. After the model parameters were optimized using a lot of experimental ...

Effective and accurate approach for modeling of commensurate-incommensurate transition in krypton monolayer on graphite.

Science.gov (United States)

Ustinov, E A

2014-10-07

Commensurate-incommensurate (C-IC) transition of krypton molecular layer on graphite received much attention in recent decades in theoretical and experimental researches. However, there still exists a possibility of generalization of the phenomenon from thermodynamic viewpoint on the basis of accurate molecular simulation. Recently, a new technique was developed for analysis of two-dimensional (2D) phase transitions in systems involving a crystalline phase, which is based on accounting for the effect of temperature and the chemical potential on the lattice constant of the 2D layer using the Gibbs-Duhem equation [E. A. Ustinov, J. Chem. Phys. 140, 074706 (2014)]. The technique has allowed for determination of phase diagrams of 2D argon layers on the uniform surface and in slit pores. This paper extends the developed methodology on systems accounting for the periodic modulation of the substrate potential. The main advantage of the developed approach is that it provides highly accurate evaluation of the chemical potential of crystalline layers, which allows reliable determination of temperature and other parameters of various 2D phase transitions. Applicability of the methodology is demonstrated on the krypton-graphite system. Analysis of phase diagram of the krypton molecular layer, thermodynamic functions of coexisting phases, and a method of prediction of adsorption isotherms is considered accounting for a compression of the graphite due to the krypton-carbon interaction. The temperature and heat of C-IC transition has been reliably determined for the gas-solid and solid-solid system.

Effective and accurate approach for modeling of commensurate–incommensurate transition in krypton monolayer on graphite

International Nuclear Information System (INIS)

Ustinov, E. A.

2014-01-01

Commensurate–incommensurate (C-IC) transition of krypton molecular layer on graphite received much attention in recent decades in theoretical and experimental researches. However, there still exists a possibility of generalization of the phenomenon from thermodynamic viewpoint on the basis of accurate molecular simulation. Recently, a new technique was developed for analysis of two-dimensional (2D) phase transitions in systems involving a crystalline phase, which is based on accounting for the effect of temperature and the chemical potential on the lattice constant of the 2D layer using the Gibbs–Duhem equation [E. A. Ustinov, J. Chem. Phys. 140, 074706 (2014)]. The technique has allowed for determination of phase diagrams of 2D argon layers on the uniform surface and in slit pores. This paper extends the developed methodology on systems accounting for the periodic modulation of the substrate potential. The main advantage of the developed approach is that it provides highly accurate evaluation of the chemical potential of crystalline layers, which allows reliable determination of temperature and other parameters of various 2D phase transitions. Applicability of the methodology is demonstrated on the krypton–graphite system. Analysis of phase diagram of the krypton molecular layer, thermodynamic functions of coexisting phases, and a method of prediction of adsorption isotherms is considered accounting for a compression of the graphite due to the krypton–carbon interaction. The temperature and heat of C-IC transition has been reliably determined for the gas–solid and solid–solid system

Breaking the theoretical scaling limit for predicting quasiparticle energies: the stochastic GW approach.

Science.gov (United States)

Neuhauser, Daniel; Gao, Yi; Arntsen, Christopher; Karshenas, Cyrus; Rabani, Eran; Baer, Roi

2014-08-15

We develop a formalism to calculate the quasiparticle energy within the GW many-body perturbation correction to the density functional theory. The occupied and virtual orbitals of the Kohn-Sham Hamiltonian are replaced by stochastic orbitals used to evaluate the Green function G, the polarization potential W, and, thereby, the GW self-energy. The stochastic GW (sGW) formalism relies on novel theoretical concepts such as stochastic time-dependent Hartree propagation, stochastic matrix compression, and spatial or temporal stochastic decoupling techniques. Beyond the theoretical interest, the formalism enables linear scaling GW calculations breaking the theoretical scaling limit for GW as well as circumventing the need for energy cutoff approximations. We illustrate the method for silicon nanocrystals of varying sizes with N_{e}>3000 electrons.

Theoretical analysis of supercontinuum and coloured conical emission produced during ultrashort laser pulse interaction with gases

International Nuclear Information System (INIS)

Semak, V V; Shneider, M N

2014-01-01

We use a conceptually new approach to theoretical modelling of self-focusing in which we integrated diffractive and geometrical optics in order to explain and predict emission of white light and coloured rings observed in ultrashort laser pulse interaction. In our approach, laser beam propagation is described by blending the solution of the linear Maxwell's equation and a correction term that represents nonlinear field perturbation expressed in terms of paraxial ray-optics (eikonal) equation. No attempt is made to create an appearance of exhaustive treatment via use of complex mathematical models. Rather, emphasis is placed on elegance of the formulations leading to fundamental understanding of the underlying physics and, eventually, to an accurate practical numerical model capable of simulating white light generation and conical emission of coloured rings produced around the filament. (paper)

Sensor Data Fusion for Accurate Cloud Presence Prediction Using Dempster-Shafer Evidence Theory

Directory of Open Access Journals (Sweden)

Jesse S. Jin

2010-10-01

Full Text Available Sensor data fusion technology can be used to best extract useful information from multiple sensor observations. It has been widely applied in various applications such as target tracking, surveillance, robot navigation, signal and image processing. This paper introduces a novel data fusion approach in a multiple radiation sensor environment using Dempster-Shafer evidence theory. The methodology is used to predict cloud presence based on the inputs of radiation sensors. Different radiation data have been used for the cloud prediction. The potential application areas of the algorithm include renewable power for virtual power station where the prediction of cloud presence is the most challenging issue for its photovoltaic output. The algorithm is validated by comparing the predicted cloud presence with the corresponding sunshine occurrence data that were recorded as the benchmark. Our experiments have indicated that comparing to the approaches using individual sensors, the proposed data fusion approach can increase correct rate of cloud prediction by ten percent, and decrease unknown rate of cloud prediction by twenty three percent.

Theoretical studies of potential energy surfaces

Energy Technology Data Exchange (ETDEWEB)

Harding, L.B. [Argonne National Laboratory, IL (United States)

1993-12-01

The goal of this program is to calculate accurate potential energy surfaces (PES) for both reactive and nonreactive systems. To do this the electronic Schrodinger equation must be solved. Our approach to this problem starts with multiconfiguration self-consistent field (MCSCF) reference wavefunctions. These reference wavefunctions are designed to be sufficiently flexible to accurately describe changes in electronic structure over a broad range of geometries. Electron correlation effects are included via multireference, singles and doubles configuration interaction (MRSDCI) calculations. With this approach, the authors are able to provide useful predictions of the energetics for a broad range of systems.

Accurate lithography simulation model based on convolutional neural networks

Science.gov (United States)

Watanabe, Yuki; Kimura, Taiki; Matsunawa, Tetsuaki; Nojima, Shigeki

2017-07-01

Lithography simulation is an essential technique for today's semiconductor manufacturing process. In order to calculate an entire chip in realistic time, compact resist model is commonly used. The model is established for faster calculation. To have accurate compact resist model, it is necessary to fix a complicated non-linear model function. However, it is difficult to decide an appropriate function manually because there are many options. This paper proposes a new compact resist model using CNN (Convolutional Neural Networks) which is one of deep learning techniques. CNN model makes it possible to determine an appropriate model function and achieve accurate simulation. Experimental results show CNN model can reduce CD prediction errors by 70% compared with the conventional model.

Developing a theoretical predictive model for cellular response to combined actions of low radiation and hyperthermia

International Nuclear Information System (INIS)

Jin Kyu Kim; Petin, V.G.; Mishra, K.P.

2007-01-01

Complete text of publication follows. Background: Organisms in their living environment are not exposed to merely a single stress agent. Several factors such as radiation and heat may simultaneously exert their stressful effect to the organisms. The combined exposure to two stressors can result in an enhanced effect that would be expected from the addition of the separate exposures to individual agents. Objective: This study has been undertaken to develop a theoretical model for assessment of combined effects of low dose radiation and mild heat for predictive cellular response assay. Rationale: Present study was motivated from the belief that synergism may occur in terms of lethal lesions arising from the interaction of non-lethal sub-lesions induced by individual agents. The sub-lesions induced by each agent may be negligible or undetectable. But, there exists a possibility of some cross talk between sublesions produced by radiation and heat. These processes may reflect the real mechanisms for inflicting the lethal damage by otherwise ignorable or undetectable insults to exposed organisms. Results: A theoretically developed mathematical model of the synergy was formulated which was tested for validation on the experimental data. The model predictions fairly closely corresponded with several experimental results. .The significance of synergistic effects for radiation biology has been demonstrated. A number of common peculiarities of synergistic interactions were found to play their roles. A unified biophysical concept for synergistic interaction has been suggested. Conclusions: For a constant dose rate, synergistic interaction between radiation and hyperthermia especially at low intensity is realized only within a certain range of temperature, independently of the target object analyzed. For temperatures below the range, the synergistic effect was not observed and cell killing was mainly determined by the damage induced by ionizing radiation. On the contrary, the

Wettability of graphitic-carbon and silicon surfaces: MD modeling and theoretical analysis

International Nuclear Information System (INIS)

Ramos-Alvarado, Bladimir; Kumar, Satish; Peterson, G. P.

2015-01-01

The wettability of graphitic carbon and silicon surfaces was numerically and theoretically investigated. A multi-response method has been developed for the analysis of conventional molecular dynamics (MD) simulations of droplets wettability. The contact angle and indicators of the quality of the computations are tracked as a function of the data sets analyzed over time. This method of analysis allows accurate calculations of the contact angle obtained from the MD simulations. Analytical models were also developed for the calculation of the work of adhesion using the mean-field theory, accounting for the interfacial entropy changes. A calibration method is proposed to provide better predictions of the respective contact angles under different solid-liquid interaction potentials. Estimations of the binding energy between a water monomer and graphite match those previously reported. In addition, a breakdown in the relationship between the binding energy and the contact angle was observed. The macroscopic contact angles obtained from the MD simulations were found to match those predicted by the mean-field model for graphite under different wettability conditions, as well as the contact angles of Si(100) and Si(111) surfaces. Finally, an assessment of the effect of the Lennard-Jones cutoff radius was conducted to provide guidelines for future comparisons between numerical simulations and analytical models of wettability

Theoretical Prediction of the Forming Limit Band

International Nuclear Information System (INIS)

Banabic, D.; Paraianu, L.; Vos, M.; Jurco, P.

2007-01-01

Forming Limit Band (FLB) is a very useful tool to improve the sheet metal forming simulation robustness. Until now, the study of the FLB was only experimental. This paper presents the first attempt to model the FLB. The authors have established an original method for predicting the two margins of the limit band. The method was illustrated on the AA6111-T43 aluminum alloy. A good agreement with the experiments has been obtained

Theoretical Prediction of the Forming Limit Band

Science.gov (United States)

Banabic, D.; Vos, M.; Paraianu, L.; Jurco, P.

2007-04-01

Forming Limit Band (FLB) is a very useful tool to improve the sheet metal forming simulation robustness. Until now, the study of the FLB was only experimental. This paper presents the first attempt to model the FLB. The authors have established an original method for predicting the two margins of the limit band. The method was illustrated on the AA6111-T43 aluminum alloy. A good agreement with the experiments has been obtained.

Anatomically accurate, finite model eye for optical modeling.

Science.gov (United States)

Liou, H L; Brennan, N A

1997-08-01

There is a need for a schematic eye that models vision accurately under various conditions such as refractive surgical procedures, contact lens and spectacle wear, and near vision. Here we propose a new model eye close to anatomical, biometric, and optical realities. This is a finite model with four aspheric refracting surfaces and a gradient-index lens. It has an equivalent power of 60.35 D and an axial length of 23.95 mm. The new model eye provides spherical aberration values within the limits of empirical results and predicts chromatic aberration for wavelengths between 380 and 750 nm. It provides a model for calculating optical transfer functions and predicting optical performance of the eye.

Accurately Detecting Students' Lies regarding Relational Aggression by Correctional Instructions

Science.gov (United States)

Dickhauser, Oliver; Reinhard, Marc-Andre; Marksteiner, Tamara

2012-01-01

This study investigates the effect of correctional instructions when detecting lies about relational aggression. Based on models from the field of social psychology, we predict that correctional instruction will lead to a less pronounced lie bias and to more accurate lie detection. Seventy-five teachers received videotapes of students' true denial…

Quantitative fluorescence lifetime spectroscopy in turbid media: comparison of theoretical, experimental and computational methods

International Nuclear Information System (INIS)

Vishwanath, Karthik; Mycek, Mary-Ann; Pogue, Brian

2002-01-01

A Monte Carlo model developed to simulate time-resolved fluorescence propagation in a semi-infinite turbid medium was validated against previously reported theoretical and computational results. Model simulations were compared to experimental measurements of fluorescence spectra and lifetimes on tissue-simulating phantoms for single and dual fibre-optic probe geometries. Experiments and simulations using a single probe revealed that scattering-induced artefacts appeared in fluorescence emission spectra, while fluorescence lifetimes were unchanged. Although fluorescence lifetime measurements are generally more robust to scattering artefacts than are measurements of fluorescence spectra, in the dual-probe geometry scattering-induced changes in apparent lifetime were predicted both from diffusion theory and via Monte Carlo simulation, as well as measured experimentally. In all cases, the recovered apparent lifetime increased with increasing scattering and increasing source-detector separation. Diffusion theory consistently underestimated the magnitude of these increases in apparent lifetime (predicting a maximum increase of ∼15%), while Monte Carlo simulations and experiment were closely matched (showing increases as large as 30%). These results indicate that quantitative simulations of time-resolved fluorescence propagation in turbid media will be important for accurate recovery of fluorophore lifetimes in biological spectroscopy and imaging applications. (author)

New and Accurate Predictive Model for the Efficacy of Extracorporeal Shock Wave Therapy in Managing Patients With Chronic Plantar Fasciitis.

Science.gov (United States)

Yin, Mengchen; Chen, Ni; Huang, Quan; Marla, Anastasia Sulindro; Ma, Junming; Ye, Jie; Mo, Wen

2017-12-01

Youden index was .4243, .3003, and .7189, respectively. The Hosmer-Lemeshow test showed a good fitting of the predictive model, with an overall accuracy of 89.6%. This study establishes a new and accurate predictive model for the efficacy of ESWT in managing patients with chronic plantar fasciitis. The use of these parameters, in the form of a predictive model for ESWT efficacy, has the potential to improve decision-making in the application of ESWT. Copyright © 2017 American Congress of Rehabilitation Medicine. Published by Elsevier Inc. All rights reserved.

Evaluating the accuracy of theoretical one-bond 13 C─13 C scalar couplings and their ability to predict structure in a natural product.

Science.gov (United States)

Powell, Jacob; Valenti, Domenic; Bobnar, Harley; Drain, Erika; Elliott, Blaine; Frank, Sydney; McCullough, Tyler; Moore, Sean; Kettring, Andrew; Iuliucci, Robbie; Harper, James K

2017-11-01

This study explores the feasibility of using a combination of experimental and theoretical 1-bond 13 C─ 13 C scalar couplings ( 1 J CC ) to establish structure in organic compounds, including unknowns. Historically, n J CC and n J CH studies have emphasized 2 and 3-bond couplings, yet 1 J CC couplings exhibit significantly larger variations. Moreover, recent improvements in experimental measurement and data processing methods have made 1 J CC data more available. Herein, an approach is evaluated in which a collection of theoretical structures is created from a partial nuclear magnetic resonance structural characterization. Computed 1 J CC values are compared to experimental data to identify candidates giving the best agreement. This process requires knowledge of the error in theoretical methods, thus the B3LYP, B3PW91, and PBE0 functionals are evaluated by comparing to 27 experimental values from INADEQUATE. Respective errors of ±1.2, ±3.8, and ±2.3 Hz are observed. An initial test of this methodology involves the natural product 5-methylmellein. In this case, only a single candidate matches experimental data with high statistical confidence. This analysis establishes the intramolecular hydrogen-bonding arrangement, ring heteroatom identity, and conformation at one position. This approach is then extended to hydroheptelidic acid, a natural product not fully characterized in prior studies. The experimental/theoretical approach proposed herein identifies a single best-fit structure from among 26 candidates and establishes, for the first time, 1 configuration and 3 conformations to complete the characterization. These results suggest that accurate and complete structural characterizations of many moderately sized organic structures (<800 Da) may be possible using only 1 J CC data. Copyright © 2017 John Wiley & Sons, Ltd.

An accurate determination of the flux within a slab

International Nuclear Information System (INIS)

Ganapol, B.D.; Lapenta, G.

1993-01-01

During the past decade, several articles have been written concerning accurate solutions to the monoenergetic neutron transport equation in infinite and semi-infinite geometries. The numerical formulations found in these articles were based primarily on the extensive theoretical investigations performed by the open-quotes transport greatsclose quotes such as Chandrasekhar, Busbridge, Sobolev, and Ivanov, to name a few. The development of numerical solutions in infinite and semi-infinite geometries represents an example of how mathematical transport theory can be utilized to provide highly accurate and efficient numerical transport solutions. These solutions, or analytical benchmarks, are useful as open-quotes industry standards,close quotes which provide guidance to code developers and promote learning in the classroom. The high accuracy of these benchmarks is directly attributable to the rapid advancement of the state of computing and computational methods. Transport calculations that were beyond the capability of the open-quotes supercomputersclose quotes of just a few years ago are now possible at one's desk. In this paper, we again build upon the past to tackle the slab problem, which is of the next level of difficulty in comparison to infinite media problems. The formulation is based on the monoenergetic Green's function, which is the most fundamental transport solution. This method of solution requires a fast and accurate evaluation of the Green's function, which, with today's computational power, is now readily available

Theoretical integration and the psychology of sport injury prevention.

Science.gov (United States)

Chan, Derwin King-Chung; Hagger, Martin S

2012-09-01

Integrating different theories of motivation to facilitate or predict behaviour change has received an increasing amount of attention within the health, sport and exercise science literature. A recent review article in Sports Medicine, by Keats, Emery and Finch presented an integrated model using two prominent theories in social psychology, self-determination theory (SDT) and the theory of planned behaviour (TPB), aimed at explaining and enhancing athletes' adherence to sport injury prevention. While echoing their optimistic views about the utility of these two theories to explain adherence in this area and the virtues of theoretical integration, we would like to seize this opportunity to clarify several conceptual principles arising from the authors' integration of the theories. Clarifying the theoretical assumptions and explaining precisely how theoretical integration works is crucial not only for improving the comprehensiveness of the integrated framework for predicting injury prevention behaviour, but also to aid the design of effective intervention strategies targeting behavioural adherence. In this article, we use the integration of SDT and TPB as an example to demonstrate how theoretical integration can advance the understanding of injury prevention behaviour in sport.

Prediction of flare activity of stellar aggregates. I. Theoretical part

International Nuclear Information System (INIS)

Mnatsakanyan, M.A.; Mirzoyan, A.L.

1989-01-01

The problem is posed of predicting the number n k (t) of flare stars that have exhibited precisely k flares by the time t on the basis of data on these quantities known during the total time T of observations of the aggregate. The problem posed by Ambartsumyan of determining the distribution function f(ν) of the true frequency of stellar flares from known chronology of these data is equivalent to the limiting form of their formulation - prediction in the future over an infinitely long time. An exact analytic solution of the problem obtained without any assumption about the function f(ν) is given. It permits prediction of the steady flare activity of the aggregate into both the future and the (known) past. It follows from this solution that prediction into the future is in principle impossible to times that exceed the doubled time 2T of the available observations (this means that the problem of determining of the function f(ν) cannot be solved). Moreover, because of the unavoidable fluctuations in the observational data n k (T), such prediction is limited to even shorter times, and these are shorter the larger the value of k. Prediction into the past and into the future on the basis of the data n k (T) at the present time and its possible errors due to small fluctuations in these data are illustrated for the examples of the Pleiades and the Orion aggregate

Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: current limits and perspectives.

Science.gov (United States)

Rokob, Tibor András; Srnec, Martin; Rulíšek, Lubomír

2012-05-21

In the last decade, we have witnessed substantial progress in the development of quantum chemical methodologies. Simultaneously, robust solvation models and various combined quantum and molecular mechanical (QM/MM) approaches have become an integral part of quantum chemical programs. Along with the steady growth of computer power and, more importantly, the dramatic increase of the computer performance to price ratio, this has led to a situation where computational chemistry, when exercised with the proper amount of diligence and expertise, reproduces, predicts, and complements the experimental data. In this perspective, we review some of the latest achievements in the field of theoretical (quantum) bioinorganic chemistry, concentrating mostly on accurate calculations of the spectroscopic and physico-chemical properties of open-shell bioinorganic systems by wave-function (ab initio) and DFT methods. In our opinion, the one-to-one mapping between the calculated properties and individual molecular structures represents a major advantage of quantum chemical modelling since this type of information is very difficult to obtain experimentally. Once (and only once) the physico-chemical, thermodynamic and spectroscopic properties of complex bioinorganic systems are quantitatively reproduced by theoretical calculations may we consider the outcome of theoretical modelling, such as reaction profiles and the various decompositions of the calculated parameters into individual spatial or physical contributions, to be reliable. In an ideal situation, agreement between theory and experiment may imply that the practical problem at hand, such as the reaction mechanism of the studied metalloprotein, can be considered as essentially solved.

Predicting Freshman Persistence and Voluntary Dropout Decisions from a Theoretical Model.

Science.gov (United States)

Pascarella, Ernest T.; Terenzini, Patrick T.

1980-01-01

A five-scale instrument developed from a theoretical model of college attrition correctly identified the persistence/voluntary withdrawal decisions of 78.5 percent of 773 freshmen in a large, residential university. Findings showed that student relationships with faculty were particularly important. (Author/PHR)

Monoenergetic approximation of a polyenergetic beam: a theoretical approach

International Nuclear Information System (INIS)

Robinson, D.M.; Scrimger, J.W.

1991-01-01

There exist numerous occasions in which it is desirable to approximate the polyenergetic beams employed in radiation therapy by a beam of photons of a single energy. In some instances, commonly used rules of thumb for the selection of an appropriate energy may be valid. A more accurate approximate energy, however, may be determined by an analysis which takes into account both the spectral qualities of the beam and the material through which it passes. The theoretical basis of this method of analysis is presented in this paper. Experimental agreement with theory for a range of materials and beam qualities is also presented and demonstrates the validity of the theoretical approach taken. (author)

Theoretical spectroscopic study of the conjugate microcystin-LR-europium cryptate

Energy Technology Data Exchange (ETDEWEB)

Santos, Julio G.; Dutra, Jose Diogo L.; Costa Junior, Nivan B. da; Freire, Ricardo O., E-mail: rfreire@ufs.br [Universidade Federal de Sergipe (UFS), Sao Cristovao, SE (Brazil). Departamento de Quimica; Alves Junior, Severino; Sa, Gilberto F. de [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil). Departamento de Quimica Fundamental

2013-02-15

In this work, theoretical tools were used to study spectroscopic properties of the conjugate microcystin-LR-europium cryptate. The Sparkle/AM1 model was applied to predict the geometry of the system and the INDO/S-CIS model was used to calculate the excited state energies. Based on the Judd-Ofelt theory, the intensity parameters were predicted and a theoretical model based on the theory of the 4f-4f transitions was applied to calculate energy transfer and backtransfer rates, radiative and non-radiative decay rates, quantum efficiency and quantum yield. A detailed study of the luminescent properties of the conjugate Microcystin-LR-europium cryptate was carried out. The results show that the theoretical quantum yield of luminescence of 23% is in good agreement with the experimental value published. This fact suggests that this theoretical protocol can be used to design new systems in order to improve their luminescence properties. The results suggest that this luminescent system may be a good conjugate for using in assay ELISA for detection by luminescence of the Microcystin-LR in water. (author)

Theoretical prediction of pKa in methanol: testing SM8 and SMD models for carboxylic acids, phenols, and amines.

Science.gov (United States)

Miguel, Elizabeth L M; Silva, Poliana L; Pliego, Josefredo R

2014-05-29

Methanol is a widely used solvent for chemical reactions and has solvation properties similar to those of water. However, the performance of continuum solvation models in this solvent has not been tested yet. In this report, we have investigated the performance of the SM8 and SMD models for pKa prediction of 26 carboxylic acids, 24 phenols, and 23 amines in methanol. The gas phase contribution was included at the X3LYP/TZVPP+diff//X3LYP/DZV+P(d) level. Using the proton exchange reaction with acetic acid, phenol, and ammonia as reference species leads to RMS error in the range of 1.4 to 3.6 pKa units. This finding suggests that the performance of the continuum models for methanol is similar to that found for aqueous solvent. Application of simple empirical correction through a linear equation leads to accurate pKa prediction, with uncertainty less than 0.8 units with the SM8 method. Testing with the less expensive PBE1PBE/6-311+G** method results in a slight improvement in the results.

Prediction of collision cross section and retention time for broad scope screening in gradient reversed-phase liquid chromatography-ion mobility-high resolution accurate mass spectrometry.

Science.gov (United States)

Mollerup, Christian Brinch; Mardal, Marie; Dalsgaard, Petur Weihe; Linnet, Kristian; Barron, Leon Patrick

2018-03-23

Exact mass, retention time (RT), and collision cross section (CCS) are used as identification parameters in liquid chromatography coupled to ion mobility high resolution accurate mass spectrometry (LC-IM-HRMS). Targeted screening analyses are now more flexible and can be expanded for suspect and non-targeted screening. These allow for tentative identification of new compounds, and in-silico predicted reference values are used for improving confidence and filtering false-positive identifications. In this work, predictions of both RT and CCS values are performed with machine learning using artificial neural networks (ANNs). Prediction was based on molecular descriptors, 827 RTs, and 357 CCS values from pharmaceuticals, drugs of abuse, and their metabolites. ANN models for the prediction of RT or CCS separately were examined, and the potential to predict both from a single model was investigated for the first time. The optimized combined RT-CCS model was a four-layered multi-layer perceptron ANN, and the 95th prediction error percentiles were within 2 min RT error and 5% relative CCS error for the external validation set (n = 36) and the full RT-CCS dataset (n = 357). 88.6% (n = 733) of predicted RTs were within 2 min error for the full dataset. Overall, when using 2 min RT error and 5% relative CCS error, 91.9% (n = 328) of compounds were retained, while 99.4% (n = 355) were retained when using at least one of these thresholds. This combined prediction approach can therefore be useful for rapid suspect/non-targeted screening involving HRMS, and will support current workflows. Copyright © 2018 Elsevier B.V. All rights reserved.

Accurate virial coefficients of gaseous krypton from state-of-the-art ab initio potential and polarizability of the krypton dimer

Science.gov (United States)

Song, Bo; Waldrop, Jonathan M.; Wang, Xiaopo; Patkowski, Konrad

2018-01-01

We have developed a new krypton-krypton interaction-induced isotropic dipole polarizability curve based on high-level ab initio methods. The determination was carried out using the coupled-cluster singles and doubles plus perturbative triples method with very large basis sets up to augmented correlation-consistent sextuple zeta as well as the corrections for core-core and core-valence correlation and relativistic effects. The analytical function of polarizability and our recently constructed reference interatomic potential [J. M. Waldrop et al., J. Chem. Phys. 142, 204307 (2015)] were used to predict the thermophysical and electromagnetic properties of krypton gas. The second pressure, acoustic, and dielectric virial coefficients were computed for the temperature range of 116 K-5000 K using classical statistical mechanics supplemented with high-order quantum corrections. The virial coefficients calculated were compared with the generally less precise available experimental data as well as with values computed from other potentials in the literature {in particular, the recent highly accurate potential of Jäger et al. [J. Chem. Phys. 144, 114304 (2016)]}. The detailed examination in this work suggests that the present theoretical prediction can be applied as reference values in disciplines involving thermophysical and electromagnetic properties of krypton gas.

Deterministic prediction of surface wind speed variations

Directory of Open Access Journals (Sweden)

G. V. Drisya

2014-11-01

Full Text Available Accurate prediction of wind speed is an important aspect of various tasks related to wind energy management such as wind turbine predictive control and wind power scheduling. The most typical characteristic of wind speed data is its persistent temporal variations. Most of the techniques reported in the literature for prediction of wind speed and power are based on statistical methods or probabilistic distribution of wind speed data. In this paper we demonstrate that deterministic forecasting methods can make accurate short-term predictions of wind speed using past data, at locations where the wind dynamics exhibit chaotic behaviour. The predictions are remarkably accurate up to 1 h with a normalised RMSE (root mean square error of less than 0.02 and reasonably accurate up to 3 h with an error of less than 0.06. Repeated application of these methods at 234 different geographical locations for predicting wind speeds at 30-day intervals for 3 years reveals that the accuracy of prediction is more or less the same across all locations and time periods. Comparison of the results with f-ARIMA model predictions shows that the deterministic models with suitable parameters are capable of returning improved prediction accuracy and capturing the dynamical variations of the actual time series more faithfully. These methods are simple and computationally efficient and require only records of past data for making short-term wind speed forecasts within practically tolerable margin of errors.

An Experimental and Theoretical Study on Cavitating Propellers.

Science.gov (United States)

1982-10-01

34 And Identfyp eV &to" nMeeJ cascade flow theoretical supercavitating flow performance prediction method partially cavitating flow supercavitating ...the present work was to develop an analytical tool for predicting the off-design performance of supercavitating propellers over a wide range of...operating conditions. Due to the complex nature of the flow phenomena, a lifting line theory sirply combined with the two-dimensional supercavitating

Silicene: Recent theoretical advances

KAUST Repository

Lew Yan Voon, L. C.

2016-04-14

Silicene is a two-dimensional allotrope of silicon with a puckered hexagonal structure closely related to the structure of graphene and that has been predicted to be stable. To date, it has been successfully grown in solution (functionalized) and on substrates. The goal of this review is to provide a summary of recent theoretical advances in the properties of both free-standing silicene as well as in interaction with molecules and substrates, and of proposed device applications.

Silicene: Recent theoretical advances

KAUST Repository

Lew Yan Voon, L. C.; Zhu, Jiajie; Schwingenschlö gl, Udo

2016-01-01

Silicene is a two-dimensional allotrope of silicon with a puckered hexagonal structure closely related to the structure of graphene and that has been predicted to be stable. To date, it has been successfully grown in solution (functionalized) and on substrates. The goal of this review is to provide a summary of recent theoretical advances in the properties of both free-standing silicene as well as in interaction with molecules and substrates, and of proposed device applications.

Theoretical NMR and conformational analysis of solvated oximes for organophosphates-inhibited acetylcholinesterase reactivation

Science.gov (United States)

da Silva, Jorge Alberto Valle; Modesto-Costa, Lucas; de Koning, Martijn C.; Borges, Itamar; França, Tanos Celmar Costa

2018-01-01

In this work, quaternary and non-quaternary oximes designed to bind at the peripheral site of acetylcholinesterase previously inhibited by organophosphates were investigated theoretically. Some of those oximes have a large number of degrees of freedom, thus requiring an accurate method to obtain molecular geometries. For this reason, the density functional theory (DFT) was employed to refine their molecular geometries after conformational analysis and to compare their 1H and 13C nuclear magnetic resonance (NMR) theoretical signals in gas-phase and in solvent. A good agreement with experimental data was achieved and the same theoretical approach was employed to obtain the geometries in water environment for further studies.

Safe surgery: how accurate are we at predicting intra-operative blood loss?

LENUS (Irish Health Repository)

2012-02-01

Introduction Preoperative estimation of intra-operative blood loss by both anaesthetist and operating surgeon is a criterion of the World Health Organization\\'s surgical safety checklist. The checklist requires specific preoperative planning when anticipated blood loss is greater than 500 mL. The aim of this study was to assess the accuracy of surgeons and anaesthetists at predicting intra-operative blood loss. Methods A 6-week prospective study of intermediate and major operations in an academic medical centre was performed. An independent observer interviewed surgical and anaesthetic consultants and registrars, preoperatively asking each to predict expected blood loss in millilitre. Intra-operative blood loss was measured and compared with these predictions. Parameters including the use of anticoagulation and anti-platelet therapy as well as intra-operative hypothermia and hypotension were recorded. Results One hundred sixty-eight operations were included in the study, including 142 elective and 26 emergency operations. Blood loss was predicted to within 500 mL of measured blood loss in 89% of cases. Consultant surgeons tended to underestimate blood loss, doing so in 43% of all cases, while consultant anaesthetists were more likely to overestimate (60% of all operations). Twelve patients (7%) had underestimation of blood loss of more than 500 mL by both surgeon and anaesthetist. Thirty per cent (n = 6\\/20) of patients requiring transfusion of a blood product within 24 hours of surgery had blood loss underestimated by more than 500 mL by both surgeon and anaesthetist. There was no significant difference in prediction between patients on anti-platelet or anticoagulation therapy preoperatively and those not on the said therapies. Conclusion Predicted intra-operative blood loss was within 500 mL of measured blood loss in 89% of operations. In 30% of patients who ultimately receive a blood transfusion, both the surgeon and anaesthetist significantly underestimate

ROCK I Has More Accurate Prognostic Value than MET in Predicting Patient Survival in Colorectal Cancer.

Science.gov (United States)

Li, Jian; Bharadwaj, Shruthi S; Guzman, Grace; Vishnubhotla, Ramana; Glover, Sarah C

2015-06-01

Colorectal cancer remains the second leading cause of death in the United States despite improvements in incidence rates and advancements in screening. The present study evaluated the prognostic value of two tumor markers, MET and ROCK I, which have been noted in other cancers to provide more accurate prognoses of patient outcomes than tumor staging alone. We constructed a tissue microarray from surgical specimens of adenocarcinomas from 108 colorectal cancer patients. Using immunohistochemistry, we examined the expression levels of tumor markers MET and ROCK I, with a pathologist blinded to patient identities and clinical outcomes providing the scoring of MET and ROCK I expression. We then used retrospective analysis of patients' survival data to provide correlations with expression levels of MET and ROCK I. Both MET and ROCK I were significantly over-expressed in colorectal cancer tissues, relative to the unaffected adjacent mucosa. Kaplan-Meier survival analysis revealed that patients' 5-year survival was inversely correlated with levels of expression of ROCK I. In contrast, MET was less strongly correlated with five-year survival. ROCK I provides better efficacy in predicting patient outcomes, compared to either tumor staging or MET expression. As a result, ROCK I may provide a less invasive method of assessing patient prognoses and directing therapeutic interventions. Copyright© 2015 International Institute of Anticancer Research (Dr. John G. Delinassios), All rights reserved.

Gaussian Process Regression for WDM System Performance Prediction

DEFF Research Database (Denmark)

Wass, Jesper; Thrane, Jakob; Piels, Molly

2017-01-01

Gaussian process regression is numerically and experimentally investigated to predict the bit error rate of a 24 x 28 CiBd QPSK WDM system. The proposed method produces accurate predictions from multi-dimensional and sparse measurement data.......Gaussian process regression is numerically and experimentally investigated to predict the bit error rate of a 24 x 28 CiBd QPSK WDM system. The proposed method produces accurate predictions from multi-dimensional and sparse measurement data....

A theoretical prediction of thermodynamic properties of chlorine fluorides

International Nuclear Information System (INIS)

Du, Hongchen; Liu, Yan; Wang, Fang; Zhang, Jianying; Liu, Hui; Gong, Xuedong

2011-01-01

Graphical abstract: Correlation between the HOFs obtained from the formation reactions (HOF(FR)) and modified formation reactions (HOF(MFR)). Highlights: → We calculate the heats of formation of nine chlorine fluorides - ClF, ClF 3 , ClF 5 , ClFO, ClFO 2 , ClFO 3 , ClF 3 O 2 , ClF 3 O, and ClF 5 O. → The formation reaction in conjunction with the G3 theory can give accurate results. → ClF, ClF 3 , ClF 5 and ClF 3 O are stable at the room temperature. → ClFO 2 , ClF 3 O 2 and ClF 5 O may be stable at lower temperature. - Abstract: The heats of formation of ClF, ClF 3 , ClF 5 , ClFO, ClFO 2 , ClFO 3 , ClF 3 O 2 , ClF 3 O, and ClF 5 O have been calculated with the help of atomization reaction (AR), formation reaction (FR), and modified formation reaction (MFR) at the G3 and G3X (X = B3, MP2, and MP2B3) levels. FR or MFR in conjunction with the G3 theory can give accurate results close to experimental values. The standard thermodynamic functions of the title compounds have also been evaluated and the results agree well with the available experimental data. Results show that ClF, ClF 3 , ClF 5 and ClF 3 O are stable at the room temperature, and ClFO 2 , ClF 3 O 2 , and ClF 5 O may be stable at lower temperature.

Theoretical prediction of experimental jump and pull-in dynamics in a MEMS sensor

KAUST Repository

Ruzziconi, Laura; Lenci, Stefano; Ramini, Abdallah; Younis, Mohammad I.

2014-01-01

The present research study deals with an electrically actuated MEMS device. An experimental investigation is performed, via frequency sweeps in a neighbourhood of the first natural frequency. Resonant behavior is explored, with special attention devoted to jump and pull-in dynamics. A theoretical single degree-of-freedom spring-mass model is derived. Classical numerical simulations are observed to properly predict the main nonlinear features. Nevertheless, some discrepancies arise, which are particularly visible in the resonant branch. They mainly concern the practical range of existence of each attractor and the final outcome after its disappearance. These differences are likely due to disturbances, which are unavoidable in practice, but have not been included in the model. To take disturbances into account, in addition to the classical local investigations, we consider the global dynamics and explore the robustness of the obtained results by performing a dynamical integrity analysis. Our aim is that of developing an applicable confident estimate of the system response. Integrity profiles and integrity charts are built to detect the parameter range where reliability is practically strong and where it becomes weak. Integrity curves exactly follow the experimental data. They inform about the practical range of actuality. We discuss the combined use of integrity charts in the engineering design. Although we refer to a particular case-study, the approach is very general.

Theoretical prediction of experimental jump and pull-in dynamics in a MEMS sensor

KAUST Repository

Ruzziconi, Laura

2014-09-15

The present research study deals with an electrically actuated MEMS device. An experimental investigation is performed, via frequency sweeps in a neighbourhood of the first natural frequency. Resonant behavior is explored, with special attention devoted to jump and pull-in dynamics. A theoretical single degree-of-freedom spring-mass model is derived. Classical numerical simulations are observed to properly predict the main nonlinear features. Nevertheless, some discrepancies arise, which are particularly visible in the resonant branch. They mainly concern the practical range of existence of each attractor and the final outcome after its disappearance. These differences are likely due to disturbances, which are unavoidable in practice, but have not been included in the model. To take disturbances into account, in addition to the classical local investigations, we consider the global dynamics and explore the robustness of the obtained results by performing a dynamical integrity analysis. Our aim is that of developing an applicable confident estimate of the system response. Integrity profiles and integrity charts are built to detect the parameter range where reliability is practically strong and where it becomes weak. Integrity curves exactly follow the experimental data. They inform about the practical range of actuality. We discuss the combined use of integrity charts in the engineering design. Although we refer to a particular case-study, the approach is very general.

Improved prediction for the mass of the W boson in the NMSSM

International Nuclear Information System (INIS)

Staal, O.; Zeune, L.

2015-10-01

Electroweak precision observables, being highly sensitive to loop contributions of new physics, provide a powerful tool to test the theory and to discriminate between different models of the underlying physics. In that context, the W boson mass, M W , plays a crucial role. The accuracy of the M W measurement has been significantly improved over the last years, and further improvement of the experimental accuracy is expected from future LHC measurements. In order to fully exploit the precise experimental determination, an accurate theoretical prediction for M W in the Standard Model (SM) and extensions of it is of central importance. We present the currently most accurate prediction for the W boson mass in the Next-to-Minimal Supersymmetric extension of the Standard Model (NMSSM), including the full one-loop result and all available higher-order corrections of SM and SUSY type. The evaluation of M W is performed in a flexible framework, which facilitates the extension to other models beyond the SM. We show numerical results for the W boson mass in the NMSSM, focussing on phenomenologically interesting scenarios, in which the Higgs signal can be interpreted as the lightest or second lightest CP-even Higgs boson of the NMSSM. We find that, for both Higgs signal interpretations, the NMSSM M W prediction is well compatible with the measurement. We study the SUSY contributions to M W in detail and investigate in particular the genuine NMSSM effects from the Higgs and neutralino sectors.

Mass and position determination in MEMS mass sensors: a theoretical and an experimental investigation

KAUST Repository

Bouchaala, Adam M.; Nayfeh, Ali H.; Jaber, Nizar; Younis, Mohammad I.

2016-01-01

We present a method to determine accurately the position and mass of an entity attached to the surface of an electrostatically actuated clamped-clamped microbeam implemented as a mass sensor. In the theoretical investigation, the microbeam

Discovery of a general method of solving the Schrödinger and dirac equations that opens a way to accurately predictive quantum chemistry.

Science.gov (United States)

Nakatsuji, Hiroshi

2012-09-18

Just as Newtonian law governs classical physics, the Schrödinger equation (SE) and the relativistic Dirac equation (DE) rule the world of chemistry. So, if we can solve these equations accurately, we can use computation to predict chemistry precisely. However, for approximately 80 years after the discovery of these equations, chemists believed that they could not solve SE and DE for atoms and molecules that included many electrons. This Account reviews ideas developed over the past decade to further the goal of predictive quantum chemistry. Between 2000 and 2005, I discovered a general method of solving the SE and DE accurately. As a first inspiration, I formulated the structure of the exact wave function of the SE in a compact mathematical form. The explicit inclusion of the exact wave function's structure within the variational space allows for the calculation of the exact wave function as a solution of the variational method. Although this process sounds almost impossible, it is indeed possible, and I have published several formulations and applied them to solve the full configuration interaction (CI) with a very small number of variables. However, when I examined analytical solutions for atoms and molecules, the Hamiltonian integrals in their secular equations diverged. This singularity problem occurred in all atoms and molecules because it originates from the singularity of the Coulomb potential in their Hamiltonians. To overcome this problem, I first introduced the inverse SE and then the scaled SE. The latter simpler idea led to immediate and surprisingly accurate solution for the SEs of the hydrogen atom, helium atom, and hydrogen molecule. The free complement (FC) method, also called the free iterative CI (free ICI) method, was efficient for solving the SEs. In the FC method, the basis functions that span the exact wave function are produced by the Hamiltonian of the system and the zeroth-order wave function. These basis functions are called complement

Accurate LC peak boundary detection for ¹⁶O/¹⁸O labeled LC-MS data.

Science.gov (United States)

Cui, Jian; Petritis, Konstantinos; Tegeler, Tony; Petritis, Brianne; Ma, Xuepo; Jin, Yufang; Gao, Shou-Jiang S J; Zhang, Jianqiu Michelle

2013-01-01

In liquid chromatography-mass spectrometry (LC-MS), parts of LC peaks are often corrupted by their co-eluting peptides, which results in increased quantification variance. In this paper, we propose to apply accurate LC peak boundary detection to remove the corrupted part of LC peaks. Accurate LC peak boundary detection is achieved by checking the consistency of intensity patterns within peptide elution time ranges. In addition, we remove peptides with erroneous mass assignment through model fitness check, which compares observed intensity patterns to theoretically constructed ones. The proposed algorithm can significantly improve the accuracy and precision of peptide ratio measurements.

A statistical rain attenuation prediction model with application to the advanced communication technology satellite project. 1: Theoretical development and application to yearly predictions for selected cities in the United States

Science.gov (United States)

Manning, Robert M.

1986-01-01

A rain attenuation prediction model is described for use in calculating satellite communication link availability for any specific location in the world that is characterized by an extended record of rainfall. Such a formalism is necessary for the accurate assessment of such availability predictions in the case of the small user-terminal concept of the Advanced Communication Technology Satellite (ACTS) Project. The model employs the theory of extreme value statistics to generate the necessary statistical rainrate parameters from rain data in the form compiled by the National Weather Service. These location dependent rain statistics are then applied to a rain attenuation model to obtain a yearly prediction of the occurrence of attenuation on any satellite link at that location. The predictions of this model are compared to those of the Crane Two-Component Rain Model and some empirical data and found to be very good. The model is then used to calculate rain attenuation statistics at 59 locations in the United States (including Alaska and Hawaii) for the 20 GHz downlinks and 30 GHz uplinks of the proposed ACTS system. The flexibility of this modeling formalism is such that it allows a complete and unified treatment of the temporal aspects of rain attenuation that leads to the design of an optimum stochastic power control algorithm, the purpose of which is to efficiently counter such rain fades on a satellite link.

Accurate, model-based tuning of synthetic gene expression using introns in S. cerevisiae.

Directory of Open Access Journals (Sweden)

Ido Yofe

2014-06-01

Full Text Available Introns are key regulators of eukaryotic gene expression and present a potentially powerful tool for the design of synthetic eukaryotic gene expression systems. However, intronic control over gene expression is governed by a multitude of complex, incompletely understood, regulatory mechanisms. Despite this lack of detailed mechanistic understanding, here we show how a relatively simple model enables accurate and predictable tuning of synthetic gene expression system in yeast using several predictive intron features such as transcript folding and sequence motifs. Using only natural Saccharomyces cerevisiae introns as regulators, we demonstrate fine and accurate control over gene expression spanning a 100 fold expression range. These results broaden the engineering toolbox of synthetic gene expression systems and provide a framework in which precise and robust tuning of gene expression is accomplished.

Accurate prediction of the ammonia probes of a variable proton-to-electron mass ratio

Czech Academy of Sciences Publication Activity Database

Owens, A.; Yurchenko, S. N.; Thiel, W.; Špirko, Vladimír

2015-01-01

Roč. 450, č. 3 (2015), s. 3191-3200 ISSN 0035-8711 Grant - others:GA ČR(CZ) GA15-10267S Institutional support: RVO:61388963 Keywords : molecular data * cosmological parameters * infrared: ISM * submillimetre: ISM Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.952, year: 2015

Theoretical expectations for σtot at the large hadron collider

Indian Academy of Sciences (India)

particular QCD based model of the energy dependence of the total cross-section, including the effect of soft ... Hence, a critical evaluation of the range of theoretical predictions, is absolutely ... fitted to explain the observed low energy data and the model predictions are then .... Note here that the experimentally measured.

Theoretical investigation of aspects of radioactive contamination

International Nuclear Information System (INIS)

Smith, A.H.; Chandratillake, M.R.; Taylor, J.B.

1998-01-01

The BNFL programme of work has investigated theoretical aspects of the mechanisms responsible for the deposition and adherence of contamination to metallic surfaces and the energetics of physical decontamination processes. The work has been conducted in two phases: The theoretical and laboratory study of deposition of species from aqueous media on to stainless steel; Theoretical assessment of the forces causing the attraction of PuO 2 and UO 2 particles to stainless steel in an air environment and comparison of these forces with the energies delivered by physical jetting processes. The first phase produced a model which was found to give good agreement with plant operational experience of the deposition of simple aqueous ions such as Cobalt. Due to the complexities, however, of surface / colloid and surface / particle interactions the model was found not to be successful at predicting deposition for more complex compounds, such as Ruthenium Nitrosyls. At this stage the model had fulfilled its original requirement of underpinning design work on pipework shielding systems and it was decided not to pursue the library of chemical speciation data that would be necessary to model the behaviour of a full spectrum of possible contaminants. The second phase predicts by theoretical analysis that the relation of the energy delivered by jetting techniques to the physical forces causing the adherence of PuO 2 and UO 2 particles will vary considerably with particle size. This is particularly notably for larger PuO 2 particles which are firmly held as a result of high levels of electrostatic charge due to their intense alpha activity. Small particles tend to be difficult to remove due to the low profile that they present to the jetting medium. Large and small PuO 2 particles and small UO 2 particle are thus predicted to be difficult to remove and will present an energy threshold which may not be crossed by all decontamination techniques. (author)

A Bayesian network model for predicting aquatic toxicity mode of action using two dimensional theoretical molecular descriptors

Energy Technology Data Exchange (ETDEWEB)

Carriger, John F. [U.S. Environmental Protection Agency, Office of Research and Development, Gulf Ecology Division, Gulf Breeze, FL, 32561 (United States); Martin, Todd M. [U.S. Environmental Protection Agency, Office of Research and Development, Sustainable Technology Division, Cincinnati, OH, 45220 (United States); Barron, Mace G., E-mail: barron.mace@epa.gov [U.S. Environmental Protection Agency, Office of Research and Development, Gulf Ecology Division, Gulf Breeze, FL, 32561 (United States)

2016-11-15

Highlights: • A Bayesian network was developed to classify chemical mode of action (MoA). • The network was based on the aquatic toxicity MoA for over 1000 chemicals. • A Markov blanket algorithm selected a subset of theoretical molecular descriptors. • Sensitivity analyses found influential descriptors for classifying the MoAs. • Overall precision of the Bayesian MoA classification model was 80%. - Abstract: The mode of toxic action (MoA) has been recognized as a key determinant of chemical toxicity, but development of predictive MoA classification models in aquatic toxicology has been limited. We developed a Bayesian network model to classify aquatic toxicity MoA using a recently published dataset containing over one thousand chemicals with MoA assignments for aquatic animal toxicity. Two dimensional theoretical chemical descriptors were generated for each chemical using the Toxicity Estimation Software Tool. The model was developed through augmented Markov blanket discovery from the dataset of 1098 chemicals with the MoA broad classifications as a target node. From cross validation, the overall precision for the model was 80.2%. The best precision was for the AChEI MoA (93.5%) where 257 chemicals out of 275 were correctly classified. Model precision was poorest for the reactivity MoA (48.5%) where 48 out of 99 reactive chemicals were correctly classified. Narcosis represented the largest class within the MoA dataset and had a precision and reliability of 80.0%, reflecting the global precision across all of the MoAs. False negatives for narcosis most often fell into electron transport inhibition, neurotoxicity or reactivity MoAs. False negatives for all other MoAs were most often narcosis. A probabilistic sensitivity analysis was undertaken for each MoA to examine the sensitivity to individual and multiple descriptor findings. The results show that the Markov blanket of a structurally complex dataset can simplify analysis and interpretation by

JCZS: An Intermolecular Potential Database for Performing Accurate Detonation and Expansion Calculations

Energy Technology Data Exchange (ETDEWEB)

Baer, M.R.; Hobbs, M.L.; McGee, B.C.

1998-11-03

Exponential-13,6 (EXP-13,6) potential pammeters for 750 gases composed of 48 elements were determined and assembled in a database, referred to as the JCZS database, for use with the Jacobs Cowperthwaite Zwisler equation of state (JCZ3-EOS)~l) The EXP- 13,6 force constants were obtained by using literature values of Lennard-Jones (LJ) potential functions, by using corresponding states (CS) theory, by matching pure liquid shock Hugoniot data, and by using molecular volume to determine the approach radii with the well depth estimated from high-pressure isen- tropes. The JCZS database was used to accurately predict detonation velocity, pressure, and temperature for 50 dif- 3 Accurate predictions were also ferent explosives with initial densities ranging from 0.25 glcm3 to 1.97 g/cm . obtained for pure liquid shock Hugoniots, static properties of nitrogen, and gas detonations at high initial pressures.

A machine learning approach to the accurate prediction of multi-leaf collimator positional errors

Science.gov (United States)

Carlson, Joel N. K.; Park, Jong Min; Park, So-Yeon; In Park, Jong; Choi, Yunseok; Ye, Sung-Joon

2016-03-01

Discrepancies between planned and delivered movements of multi-leaf collimators (MLCs) are an important source of errors in dose distributions during radiotherapy. In this work we used machine learning techniques to train models to predict these discrepancies, assessed the accuracy of the model predictions, and examined the impact these errors have on quality assurance (QA) procedures and dosimetry. Predictive leaf motion parameters for the models were calculated from the plan files, such as leaf position and velocity, whether the leaf was moving towards or away from the isocenter of the MLC, and many others. Differences in positions between synchronized DICOM-RT planning files and DynaLog files reported during QA delivery were used as a target response for training of the models. The final model is capable of predicting MLC positions during delivery to a high degree of accuracy. For moving MLC leaves, predicted positions were shown to be significantly closer to delivered positions than were planned positions. By incorporating predicted positions into dose calculations in the TPS, increases were shown in gamma passing rates against measured dose distributions recorded during QA delivery. For instance, head and neck plans with 1%/2 mm gamma criteria had an average increase in passing rate of 4.17% (SD  =  1.54%). This indicates that the inclusion of predictions during dose calculation leads to a more realistic representation of plan delivery. To assess impact on the patient, dose volumetric histograms (DVH) using delivered positions were calculated for comparison with planned and predicted DVHs. In all cases, predicted dose volumetric parameters were in closer agreement to the delivered parameters than were the planned parameters, particularly for organs at risk on the periphery of the treatment area. By incorporating the predicted positions into the TPS, the treatment planner is given a more realistic view of the dose distribution as it will truly be

Accurate quantum chemical calculations

Science.gov (United States)

Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Taylor, Peter R.

1989-01-01

An important goal of quantum chemical calculations is to provide an understanding of chemical bonding and molecular electronic structure. A second goal, the prediction of energy differences to chemical accuracy, has been much harder to attain. First, the computational resources required to achieve such accuracy are very large, and second, it is not straightforward to demonstrate that an apparently accurate result, in terms of agreement with experiment, does not result from a cancellation of errors. Recent advances in electronic structure methodology, coupled with the power of vector supercomputers, have made it possible to solve a number of electronic structure problems exactly using the full configuration interaction (FCI) method within a subspace of the complete Hilbert space. These exact results can be used to benchmark approximate techniques that are applicable to a wider range of chemical and physical problems. The methodology of many-electron quantum chemistry is reviewed. Methods are considered in detail for performing FCI calculations. The application of FCI methods to several three-electron problems in molecular physics are discussed. A number of benchmark applications of FCI wave functions are described. Atomic basis sets and the development of improved methods for handling very large basis sets are discussed: these are then applied to a number of chemical and spectroscopic problems; to transition metals; and to problems involving potential energy surfaces. Although the experiences described give considerable grounds for optimism about the general ability to perform accurate calculations, there are several problems that have proved less tractable, at least with current computer resources, and these and possible solutions are discussed.

Using the knowledge-and-appraisal personality architecture to predict self-efficacy within individual persons.

Science.gov (United States)

Wise, James B

2008-10-01

The knowledge-and-appraisal personality architecture has potential as a theoretical framework for understanding the formation of self-efficacy in individuals. Two patterns were observed within 14 of 17 individual persons: a pattern of strong self-efficacy was displayed across outdoor recreation activities for which a self-descriptive attribute was viewed as an asset to successful performances, and a pattern of relatively weak self-efficacy was observed across outdoor recreation activities for which the same attribute was considered a hindrance to performances. Although the theory predicts self-efficacy within individuals, more research is needed to assess why the theory is not accurate in all cases.

Information-Theoretic Evidence for Predictive Coding in the Face-Processing System.

Science.gov (United States)

Brodski-Guerniero, Alla; Paasch, Georg-Friedrich; Wollstadt, Patricia; Özdemir, Ipek; Lizier, Joseph T; Wibral, Michael

2017-08-23

Predictive coding suggests that the brain infers the causes of its sensations by combining sensory evidence with internal predictions based on available prior knowledge. However, the neurophysiological correlates of (pre)activated prior knowledge serving these predictions are still unknown. Based on the idea that such preactivated prior knowledge must be maintained until needed, we measured the amount of maintained information in neural signals via the active information storage (AIS) measure. AIS was calculated on whole-brain beamformer-reconstructed source time courses from MEG recordings of 52 human subjects during the baseline of a Mooney face/house detection task. Preactivation of prior knowledge for faces showed as α-band-related and β-band-related AIS increases in content-specific areas; these AIS increases were behaviorally relevant in the brain's fusiform face area. Further, AIS allowed decoding of the cued category on a trial-by-trial basis. Our results support accounts indicating that activated prior knowledge and the corresponding predictions are signaled in low-frequency activity (information our eyes/retina and other sensory organs receive from the outside world, but strongly depends also on information already present in our brains, such as prior knowledge about specific situations or objects. A currently popular theory in neuroscience, predictive coding theory, suggests that this prior knowledge is used by the brain to form internal predictions about upcoming sensory information. However, neurophysiological evidence for this hypothesis is rare, mostly because this kind of evidence requires strong a priori assumptions about the specific predictions the brain makes and the brain areas involved. Using a novel, assumption-free approach, we find that face-related prior knowledge and the derived predictions are represented in low-frequency brain activity. Copyright © 2017 the authors 0270-6474/17/378273-11$15.00/0.

Accurate and fiducial-marker-free correction for three-dimensional chromatic shift in biological fluorescence microscopy.

Science.gov (United States)

Matsuda, Atsushi; Schermelleh, Lothar; Hirano, Yasuhiro; Haraguchi, Tokuko; Hiraoka, Yasushi

2018-05-15

Correction of chromatic shift is necessary for precise registration of multicolor fluorescence images of biological specimens. New emerging technologies in fluorescence microscopy with increasing spatial resolution and penetration depth have prompted the need for more accurate methods to correct chromatic aberration. However, the amount of chromatic shift of the region of interest in biological samples often deviates from the theoretical prediction because of unknown dispersion in the biological samples. To measure and correct chromatic shift in biological samples, we developed a quadrisection phase correlation approach to computationally calculate translation, rotation, and magnification from reference images. Furthermore, to account for local chromatic shifts, images are split into smaller elements, for which the phase correlation between channels is measured individually and corrected accordingly. We implemented this method in an easy-to-use open-source software package, called Chromagnon, that is able to correct shifts with a 3D accuracy of approximately 15 nm. Applying this software, we quantified the level of uncertainty in chromatic shift correction, depending on the imaging modality used, and for different existing calibration methods, along with the proposed one. Finally, we provide guidelines to choose the optimal chromatic shift registration method for any given situation.

Substituent effects on the relaxation dynamics of furan, furfural and β-furfural: a combined theoretical and experimental approach.

Science.gov (United States)

Oesterling, Sven; Schalk, Oliver; Geng, Ting; Thomas, Richard D; Hansson, Tony; de Vivie-Riedle, Regina

2017-01-18

For the series furan, furfural and β-furfural we investigated the effect of substituents and their positioning on the photoinduced relaxation dynamics in a combined theoretical and experimental approach. Using time resolved photoelectron spectroscopy with a high intensity probe pulse, we can, for the first time, follow the whole deactivation process of furan through a two photon probe signal. Using the extended 2-electron 2-orbital model [Nenov et al., J. Chem. Phys., 2011, 135, 034304] we explain the formation of one central conical intersection and predict the influence of the aldehyde group of the derivatives on its geometry. This, as well as the relaxation mechanisms from photoexcitation to the final outcome was investigated using a variety of theoretical methods. Complete active space self consistent field was used for on-the-fly calculations while complete active space perturbation theory and coupled cluster theory were used to accurately describe critical configurations. Experiment and theory show the relaxation dynamics of furfural and β-furfural to be slowed down, and together they disclose an additional deactivation pathway, which is attributed to the n O lonepair state introduced with the aldehyde group.

Accurate Bit Error Rate Calculation for Asynchronous Chaos-Based DS-CDMA over Multipath Channel

Science.gov (United States)

Kaddoum, Georges; Roviras, Daniel; Chargé, Pascal; Fournier-Prunaret, Daniele

2009-12-01

An accurate approach to compute the bit error rate expression for multiuser chaosbased DS-CDMA system is presented in this paper. For more realistic communication system a slow fading multipath channel is considered. A simple RAKE receiver structure is considered. Based on the bit energy distribution, this approach compared to others computation methods existing in literature gives accurate results with low computation charge. Perfect estimation of the channel coefficients with the associated delays and chaos synchronization is assumed. The bit error rate is derived in terms of the bit energy distribution, the number of paths, the noise variance, and the number of users. Results are illustrated by theoretical calculations and numerical simulations which point out the accuracy of our approach.

Traditional and non-traditional approaches to the prediction of natural disasters

Science.gov (United States)

Sapunov, Valentin; Glazyrina, Tatiana

2016-04-01

Since the beginning of the 21st century the number of disasters in the world increased approximately two times. Damage from disasters cost an average of 230 billion dollars per year. Recently, the death toll in the disaster has reached 230,000 - 1 000,000 per year. Along with earthquakes, tsunamis, floods, increased the number of forest and steppe fires. These processes are not fully known global, geophysical and space reasons. Of great importance are perennial not until the end of the study of natural cycles. There is evidence that the state of the planet's surface affect processes in the Earth's core. Understanding the causes and prediction of the tragic events require an integrated effort based on the synthesis of various sciences as well as history which has knowledge about the disasters of the past. Factor that reduces the risk is constant monitoring, including both distant and contact methods. However, its possibility is limited. Firstly, due to the high cost of global, especially space monitoring. Secondly, due to the unpredictability of some processes. In December 2004, the countries of Southeast Asia hit by the tsunami. The death gotten 250 000 people. Animals in this cataclysm appeared to stay safety and advance left the danger zone. Animals are able to predict hazards having no materials predecessors. Participants nuclear tests show - a day before the explosion of the animals escape dangerous zone. This means that animals have the ability to predict the catastrophic events. The most important abiotic factor, the physical nature of which is still not clear is time. One of the scientists, who achieved some success in the study of time, was N.Kozyrev (1908-1983). He devoted his life to the study of the phenomenon of time and attempt to systematize the knowledge of him as a physical substance. Kozyrev in his theoretical calculations and experiments found the new field - the field of time (chrono-information). Through it can instantly and accurately transmit

The CPA Equation of State and an Activity Coefficient Model for Accurate Molar Enthalpy Calculations of Mixtures with Carbon Dioxide and Water/Brine

Energy Technology Data Exchange (ETDEWEB)

Myint, P. C. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Hao, Y. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Firoozabadi, A. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

2015-03-27

Thermodynamic property calculations of mixtures containing carbon dioxide (CO₂) and water, including brines, are essential in theoretical models of many natural and industrial processes. The properties of greatest practical interest are density, solubility, and enthalpy. Many models for density and solubility calculations have been presented in the literature, but there exists only one study, by Spycher and Pruess, that has compared theoretical molar enthalpy predictions with experimental data [1]. In this report, we recommend two different models for enthalpy calculations: the CPA equation of state by Li and Firoozabadi [2], and the CO₂ activity coefficient model by Duan and Sun [3]. We show that the CPA equation of state, which has been demonstrated to provide good agreement with density and solubility data, also accurately calculates molar enthalpies of pure CO₂, pure water, and both CO₂-rich and aqueous (H₂O-rich) mixtures of the two species. It is applicable to a wider range of conditions than the Spycher and Pruess model. In aqueous sodium chloride (NaCl) mixtures, we show that Duan and Sun’s model yields accurate results for the partial molar enthalpy of CO₂. It can be combined with another model for the brine enthalpy to calculate the molar enthalpy of H₂O-CO₂-NaCl mixtures. We conclude by explaining how the CPA equation of state may be modified to further improve agreement with experiments. This generalized CPA is the basis of our future work on this topic.

MERGERS IN ΛCDM: UNCERTAINTIES IN THEORETICAL PREDICTIONS AND INTERPRETATIONS OF THE MERGER RATE

International Nuclear Information System (INIS)

Hopkins, Philip F.; Bundy, Kevin; Wetzel, Andrew; Ma, Chung-Pei; Croton, Darren; Khochfar, Sadegh; Hernquist, Lars; Genel, Shy; Van den Bosch, Frank; Somerville, Rachel S.; Keres, Dusan; Stewart, Kyle; Younger, Joshua D.

2010-01-01

Different theoretical methodologies lead to order-of-magnitude variations in predicted galaxy-galaxy merger rates. We examine how this arises and quantify the dominant uncertainties. Modeling of dark matter and galaxy inspiral/merger times contribute factor of ∼2 uncertainties. Different estimates of the halo-halo merger rate, the subhalo 'destruction' rate, and the halo merger rate with some dynamical friction time delay for galaxy-galaxy mergers, agree to within this factor of ∼2, provided proper care is taken to define mergers consistently. There are some caveats: if halo/subhalo masses are not appropriately defined the major-merger rate can be dramatically suppressed, and in models with 'orphan' galaxies and under-resolved subhalos the merger timescale can be severely over-estimated. The dominant differences in galaxy-galaxy merger rates between models owe to the treatment of the baryonic physics. Cosmological hydrodynamic simulations without strong feedback and some older semi-analytic models (SAMs), with known discrepancies in mass functions, can be biased by large factors (∼5) in predicted merger rates. However, provided that models yield a reasonable match to the total galaxy mass function, the differences in properties of central galaxies are sufficiently small to alone contribute small (factor of ∼1.5) additional systematics to merger rate predictions. But variations in the baryonic physics of satellite galaxies in models can also have a dramatic effect on merger rates. The well-known problem of satellite 'over-quenching' in most current SAMs-whereby SAM satellite populations are too efficiently stripped of their gas-could lead to order-of-magnitude under-estimates of merger rates for low-mass, gas-rich galaxies. Models in which the masses of satellites are fixed by observations (or SAMs adjusted to resolve this 'over-quenching') tend to predict higher merger rates, but with factor of ∼2 uncertainties stemming from the uncertainty in those

NESmapper: accurate prediction of leucine-rich nuclear export signals using activity-based profiles.

Directory of Open Access Journals (Sweden)

Shunichi Kosugi

2014-09-01

Full Text Available The nuclear export of proteins is regulated largely through the exportin/CRM1 pathway, which involves the specific recognition of leucine-rich nuclear export signals (NESs in the cargo proteins, and modulates nuclear-cytoplasmic protein shuttling by antagonizing the nuclear import activity mediated by importins and the nuclear import signal (NLS. Although the prediction of NESs can help to define proteins that undergo regulated nuclear export, current methods of predicting NESs, including computational tools and consensus-sequence-based searches, have limited accuracy, especially in terms of their specificity. We found that each residue within an NES largely contributes independently and additively to the entire nuclear export activity. We created activity-based profiles of all classes of NESs with a comprehensive mutational analysis in mammalian cells. The profiles highlight a number of specific activity-affecting residues not only at the conserved hydrophobic positions but also in the linker and flanking regions. We then developed a computational tool, NESmapper, to predict NESs by using profiles that had been further optimized by training and combining the amino acid properties of the NES-flanking regions. This tool successfully reduced the considerable number of false positives, and the overall prediction accuracy was higher than that of other methods, including NESsential and Wregex. This profile-based prediction strategy is a reliable way to identify functional protein motifs. NESmapper is available at http://sourceforge.net/projects/nesmapper.

TAD- THEORETICAL AERODYNAMICS PROGRAM

Science.gov (United States)

Barrowman, J.

1994-01-01

This theoretical aerodynamics program, TAD, was developed to predict the aerodynamic characteristics of vehicles with sounding rocket configurations. These slender, axisymmetric finned vehicle configurations have a wide range of aeronautical applications from rockets to high speed armament. Over a given range of Mach numbers, TAD will compute the normal force coefficient derivative, the center-of-pressure, the roll forcing moment coefficient derivative, the roll damping moment coefficient derivative, and the pitch damping moment coefficient derivative of a sounding rocket configured vehicle. The vehicle may consist of a sharp pointed nose of cone or tangent ogive shape, up to nine other body divisions of conical shoulder, conical boattail, or circular cylinder shape, and fins of trapezoid planform shape with constant cross section and either three or four fins per fin set. The characteristics computed by TAD have been shown to be accurate to within ten percent of experimental data in the supersonic region. The TAD program calculates the characteristics of separate portions of the vehicle, calculates the interference between separate portions of the vehicle, and then combines the results to form a total vehicle solution. Also, TAD can be used to calculate the characteristics of the body or fins separately as an aid in the design process. Input to the TAD program consists of simple descriptions of the body and fin geometries and the Mach range of interest. Output includes the aerodynamic characteristics of the total vehicle, or user-selected portions, at specified points over the mach range. The TAD program is written in FORTRAN IV for batch execution and has been implemented on an IBM 360 computer with a central memory requirement of approximately 123K of 8 bit bytes. The TAD program was originally developed in 1967 and last updated in 1972.

Improved predictive modeling of white LEDs with accurate luminescence simulation and practical inputs with TracePro opto-mechanical design software

Science.gov (United States)

Tsao, Chao-hsi; Freniere, Edward R.; Smith, Linda

2009-02-01

The use of white LEDs for solid-state lighting to address applications in the automotive, architectural and general illumination markets is just emerging. LEDs promise greater energy efficiency and lower maintenance costs. However, there is a significant amount of design and cost optimization to be done while companies continue to improve semiconductor manufacturing processes and begin to apply more efficient and better color rendering luminescent materials such as phosphor and quantum dot nanomaterials. In the last decade, accurate and predictive opto-mechanical software modeling has enabled adherence to performance, consistency, cost, and aesthetic criteria without the cost and time associated with iterative hardware prototyping. More sophisticated models that include simulation of optical phenomenon, such as luminescence, promise to yield designs that are more predictive - giving design engineers and materials scientists more control over the design process to quickly reach optimum performance, manufacturability, and cost criteria. A design case study is presented where first, a phosphor formulation and excitation source are optimized for a white light. The phosphor formulation, the excitation source and other LED components are optically and mechanically modeled and ray traced. Finally, its performance is analyzed. A blue LED source is characterized by its relative spectral power distribution and angular intensity distribution. YAG:Ce phosphor is characterized by relative absorption, excitation and emission spectra, quantum efficiency and bulk absorption coefficient. Bulk scatter properties are characterized by wavelength dependent scatter coefficients, anisotropy and bulk absorption coefficient.

Predictive Manufacturing: A Classification Strategy to Predict Product Failures

DEFF Research Database (Denmark)

Khan, Abdul Rauf; Schiøler, Henrik; Kulahci, Murat

2018-01-01

manufacturing analytics model that employs a big data approach to predicting product failures; third, we illustrate the issue of high dimensionality, along with statistically redundant information; and, finally, our proposed method will be compared against the well-known classification methods (SVM, K......-nearest neighbor, artificial neural networks). The results from real data show that our predictive manufacturing analytics approach, using genetic algorithms and Voronoi tessellations, is capable of predicting product failure with reasonable accuracy. The potential application of this method contributes...... to accurately predicting product failures, which would enable manufacturers to reduce production costs without compromising product quality....

Computer-based personality judgments are more accurate than those made by humans.

Science.gov (United States)

Youyou, Wu; Kosinski, Michal; Stillwell, David

2015-01-27

Judging others' personalities is an essential skill in successful social living, as personality is a key driver behind people's interactions, behaviors, and emotions. Although accurate personality judgments stem from social-cognitive skills, developments in machine learning show that computer models can also make valid judgments. This study compares the accuracy of human and computer-based personality judgments, using a sample of 86,220 volunteers who completed a 100-item personality questionnaire. We show that (i) computer predictions based on a generic digital footprint (Facebook Likes) are more accurate (r = 0.56) than those made by the participants' Facebook friends using a personality questionnaire (r = 0.49); (ii) computer models show higher interjudge agreement; and (iii) computer personality judgments have higher external validity when predicting life outcomes such as substance use, political attitudes, and physical health; for some outcomes, they even outperform the self-rated personality scores. Computers outpacing humans in personality judgment presents significant opportunities and challenges in the areas of psychological assessment, marketing, and privacy.

A hybrid method for accurate star tracking using star sensor and gyros.

Science.gov (United States)

Lu, Jiazhen; Yang, Lie; Zhang, Hao

2017-10-01

Star tracking is the primary operating mode of star sensors. To improve tracking accuracy and efficiency, a hybrid method using a star sensor and gyroscopes is proposed in this study. In this method, the dynamic conditions of an aircraft are determined first by the estimated angular acceleration. Under low dynamic conditions, the star sensor is used to measure the star vector and the vector difference method is adopted to estimate the current angular velocity. Under high dynamic conditions, the angular velocity is obtained by the calibrated gyros. The star position is predicted based on the estimated angular velocity and calibrated gyros using the star vector measurements. The results of the semi-physical experiment show that this hybrid method is accurate and feasible. In contrast with the star vector difference and gyro-assisted methods, the star position prediction result of the hybrid method is verified to be more accurate in two different cases under the given random noise of the star centroid.

Neural and hybrid modeling: an alternative route to efficiently predict the behavior of biotechnological processes aimed at biofuels obtainment.

Science.gov (United States)

Curcio, Stefano; Saraceno, Alessandra; Calabrò, Vincenza; Iorio, Gabriele

2014-01-01

The present paper was aimed at showing that advanced modeling techniques, based either on artificial neural networks or on hybrid systems, might efficiently predict the behavior of two biotechnological processes designed for the obtainment of second-generation biofuels from waste biomasses. In particular, the enzymatic transesterification of waste-oil glycerides, the key step for the obtainment of biodiesel, and the anaerobic digestion of agroindustry wastes to produce biogas were modeled. It was proved that the proposed modeling approaches provided very accurate predictions of systems behavior. Both neural network and hybrid modeling definitely represented a valid alternative to traditional theoretical models, especially when comprehensive knowledge of the metabolic pathways, of the true kinetic mechanisms, and of the transport phenomena involved in biotechnological processes was difficult to be achieved.

A carbon risk prediction model for Chinese heavy-polluting industrial enterprises based on support vector machine

International Nuclear Information System (INIS)

Zhou, Zhifang; Xiao, Tian; Chen, Xiaohong; Wang, Chang

2016-01-01

Chinese heavy-polluting industrial enterprises, especially petrochemical or chemical industry, labeled low carbon efficiency and high emission load, are facing the tremendous pressure of emission reduction under the background of global shortage of energy supply and constrain of carbon emission. However, due to the limited amount of theoretic and practical research in this field, problems like lacking prediction indicators or models, and the quantified standard of carbon risk remain unsolved. In this paper, the connotation of carbon risk and an assessment index system for Chinese heavy-polluting industrial enterprises (eg. coal enterprise, petrochemical enterprises, chemical enterprises et al.) based on support vector machine are presented. By using several heavy-polluting industrial enterprises’ related data, SVM model is trained to predict the carbon risk level of a specific enterprise, which allows the enterprise to identify and manage its carbon risks. The result shows that this method can predict enterprise’s carbon risk level in an efficient, accurate way with high practical application and generalization value.

Fraction of organic carbon predicts labile desorption rates of chlorinated organic pollutants in laboratory-spiked geosorbents.

Science.gov (United States)

Ginsbach, Jake W; Killops, Kato L; Olsen, Robert M; Peterson, Brittney; Dunnivant, Frank M

2010-05-01

The resuspension of large volumes of sediments that are contaminated with chlorinated pollutants continues to threaten environmental quality and human health. Whereas kinetic models are more accurate for estimating the environmental impact of these events, their widespread use is substantially hampered by the need for costly, time-consuming, site-specific kinetics experiments. The present study investigated the development of a predictive model for desorption rates from easily measurable sorbent and pollutant properties by examining the relationship between the fraction of organic carbon (fOC) and labile release rates. Duplicate desorption measurements were performed on 46 unique combinations of pollutants and sorbents with fOC values ranging from 0.001 to 0.150. Labile desorption rate constants indicate that release rates predominantly depend upon the fOC in the geosorbent. Previous theoretical models, such as the macro-mesopore and organic matter (MOM) diffusion model, have predicted such a relationship but could not accurately predict the experimental rate constants collected in the present study. An empirical model was successfully developed to correlate the labile desorption rate constant (krap) to the fraction of organic material where log(krap)=0.291-0.785 . log(fOC). These results provide the first experimental evidence that kinetic pollution releases during resuspension events are governed by the fOC content in natural geosorbents. Copyright (c) 2010 SETAC.

Theoretical prediction and validation of cell recovery rates in preparing platelet-rich plasma through a centrifugation.

Science.gov (United States)

Piao, Linfeng; Park, Hyungmin; Jo, Chris Hyunchul

2017-01-01

In the present study, we propose a theoretical framework to predict the recovery rates of platelets and white blood cells in the process of centrifugal separation of whole blood contained in a tube for the preparation of platelet-rich plasma. Compared to previous efforts to optimize or standardize the protocols of centrifugation, we try to further the physical background (i.e., based on the multiphase flow phenomena) of analysis to develop a universal approach that can be applied to widely different conditions. That is, one-dimensional quasi-linear partial differential equation to describe the centrifugal sedimentation of dispersed phase (red and white blood cells) in continuous phase (plasma) is derived based on the kinematic-wave theory. With the information of whole blood volume and tube geometry considered, it is possible to determine the positions of interfaces between supernatant/suspension and suspension/sediment, i.e., the particle concentration gradient in a tube, for a wide range of centrifugation parameters (time and acceleration). While establishing a theory to predict the recovery rates of the platelet and white blood cell from the pre-determined interface positions, we also propose a new correlation model between the recovery rates of plasma and platelets, which is found to be a function of the whole blood volume, centrifugal time and acceleration, and tube geometry. The present predictions for optimal condition show good agreements with available human clinical data, obtained from different conditions, indicating the universal applicability of our method. Furthermore, the dependence of recovery rates on centrifugal conditions reveals that there exist a different critical acceleration and time for the maximum recovery rate of platelets and white blood cells, respectively. The other parameters such as hematocrit, whole blood volume and tube geometry are also found to strongly affect the maximum recovery rates of blood cells, and finally, as a strategy

Theoretical development and first-principles analysis of strongly correlated systems

Energy Technology Data Exchange (ETDEWEB)

Liu, Chen [Iowa State Univ., Ames, IA (United States)

2016-12-17

A variety of quantum many-body methods have been developed for studying the strongly correlated electron systems. We have also proposed a computationally efficient and accurate approach, named the correlation matrix renormalization (CMR) method, to address the challenges. The initial implementation of the CMR method is designed for molecules which have theoretical advantages, including small size of system, manifest mechanism and strongly correlation effect such as bond breaking process. The theoretic development and benchmark tests of the CMR method are included in this thesis. Meanwhile, ground state total energy is the most important property of electronic calculations. We also investigated an alternative approach to calculate the total energy, and extended this method for magnetic anisotropy energy (MAE) of ferromagnetic materials. In addition, another theoretical tool, dynamical mean- field theory (DMFT) on top of the DFT , has also been used in electronic structure calculations for an Iridium oxide to study the phase transition, which results from an interplay of the d electrons' internal degrees of freedom.

Inverse and Predictive Modeling

Energy Technology Data Exchange (ETDEWEB)

Syracuse, Ellen Marie [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

2017-09-27

The LANL Seismo-Acoustic team has a strong capability in developing data-driven models that accurately predict a variety of observations. These models range from the simple – one-dimensional models that are constrained by a single dataset and can be used for quick and efficient predictions – to the complex – multidimensional models that are constrained by several types of data and result in more accurate predictions. Team members typically build models of geophysical characteristics of Earth and source distributions at scales of 1 to 1000s of km, the techniques used are applicable for other types of physical characteristics at an even greater range of scales. The following cases provide a snapshot of some of the modeling work done by the Seismo- Acoustic team at LANL.

Albumin-Bilirubin and Platelet-Albumin-Bilirubin Grades Accurately Predict Overall Survival in High-Risk Patients Undergoing Conventional Transarterial Chemoembolization for Hepatocellular Carcinoma.

Science.gov (United States)

Hansmann, Jan; Evers, Maximilian J; Bui, James T; Lokken, R Peter; Lipnik, Andrew J; Gaba, Ron C; Ray, Charles E

2017-09-01

To evaluate albumin-bilirubin (ALBI) and platelet-albumin-bilirubin (PALBI) grades in predicting overall survival in high-risk patients undergoing conventional transarterial chemoembolization for hepatocellular carcinoma (HCC). This single-center retrospective study included 180 high-risk patients (142 men, 59 y ± 9) between April 2007 and January 2015. Patients were considered high-risk based on laboratory abnormalities before the procedure (bilirubin > 2.0 mg/dL, albumin 1.2 mg/dL); presence of ascites, encephalopathy, portal vein thrombus, or transjugular intrahepatic portosystemic shunt; or Model for End-Stage Liver Disease score > 15. Serum albumin, bilirubin, and platelet values were used to determine ALBI and PALBI grades. Overall survival was stratified by ALBI and PALBI grades with substratification by Child-Pugh class (CPC) and Barcelona Liver Clinic Cancer (BCLC) stage using Kaplan-Meier analysis. C-index was used to determine discriminatory ability and survival prediction accuracy. Median survival for 79 ALBI grade 2 patients and 101 ALBI grade 3 patients was 20.3 and 10.7 months, respectively (P  .05). ALBI and PALBI grades are accurate survival metrics in high-risk patients undergoing conventional transarterial chemoembolization for HCC. Use of these scores allows for more refined survival stratification within CPC and BCLC stage. Copyright © 2017 SIR. Published by Elsevier Inc. All rights reserved.

Exploring the knowledge behind predictions in everyday cognition: an iterated learning study.

Science.gov (United States)

Stephens, Rachel G; Dunn, John C; Rao, Li-Lin; Li, Shu

2015-10-01

Making accurate predictions about events is an important but difficult task. Recent work suggests that people are adept at this task, making predictions that reflect surprisingly accurate knowledge of the distributions of real quantities. Across three experiments, we used an iterated learning procedure to explore the basis of this knowledge: to what extent is domain experience critical to accurate predictions and how accurate are people when faced with unfamiliar domains? In Experiment 1, two groups of participants, one resident in Australia, the other in China, predicted the values of quantities familiar to both (movie run-times), unfamiliar to both (the lengths of Pharaoh reigns), and familiar to one but unfamiliar to the other (cake baking durations and the lengths of Beijing bus routes). While predictions from both groups were reasonably accurate overall, predictions were inaccurate in the selectively unfamiliar domains and, surprisingly, predictions by the China-resident group were also inaccurate for a highly familiar domain: local bus route lengths. Focusing on bus routes, two follow-up experiments with Australia-resident groups clarified the knowledge and strategies that people draw upon, plus important determinants of accurate predictions. For unfamiliar domains, people appear to rely on extrapolating from (not simply directly applying) related knowledge. However, we show that people's predictions are subject to two sources of error: in the estimation of quantities in a familiar domain and extension to plausible values in an unfamiliar domain. We propose that the key to successful predictions is not simply domain experience itself, but explicit experience of relevant quantities.

Theoretical study on new bias factor methods to effectively use critical experiments for improvement of prediction accuracy of neutronic characteristics

International Nuclear Information System (INIS)

Kugo, Teruhiko; Mori, Takamasa; Takeda, Toshikazu

2007-01-01

Extended bias factor methods are proposed with two new concepts, the LC method and the PE method, in order to effectively use critical experiments and to enhance the applicability of the bias factor method for the improvement of the prediction accuracy of neutronic characteristics of a target core. Both methods utilize a number of critical experimental results and produce a semifictitious experimental value with them. The LC and PE methods define the semifictitious experimental values by a linear combination of experimental values and the product of exponentiated experimental values, respectively, and the corresponding semifictitious calculation values by those of calculation values. A bias factor is defined by the ratio of the semifictitious experimental value to the semifictitious calculation value in both methods. We formulate how to determine weights for the LC method and exponents for the PE method in order to minimize the variance of the design prediction value obtained by multiplying the design calculation value by the bias factor. From a theoretical comparison of these new methods with the conventional method which utilizes a single experimental result and the generalized bias factor method which was previously proposed to utilize a number of experimental results, it is concluded that the PE method is the most useful method for improving the prediction accuracy. The main advantages of the PE method are summarized as follows. The prediction accuracy is necessarily improved compared with the design calculation value even when experimental results include large experimental errors. This is a special feature that the other methods do not have. The prediction accuracy is most effectively improved by utilizing all the experimental results. From these facts, it can be said that the PE method effectively utilizes all the experimental results and has a possibility to make a full-scale-mockup experiment unnecessary with the use of existing and future benchmark

Can numerical simulations accurately predict hydrodynamic instabilities in liquid films?

Science.gov (United States)

Denner, Fabian; Charogiannis, Alexandros; Pradas, Marc; van Wachem, Berend G. M.; Markides, Christos N.; Kalliadasis, Serafim

2014-11-01

Understanding the dynamics of hydrodynamic instabilities in liquid film flows is an active field of research in fluid dynamics and non-linear science in general. Numerical simulations offer a powerful tool to study hydrodynamic instabilities in film flows and can provide deep insights into the underlying physical phenomena. However, the direct comparison of numerical results and experimental results is often hampered by several reasons. For instance, in numerical simulations the interface representation is problematic and the governing equations and boundary conditions may be oversimplified, whereas in experiments it is often difficult to extract accurate information on the fluid and its behavior, e.g. determine the fluid properties when the liquid contains particles for PIV measurements. In this contribution we present the latest results of our on-going, extensive study on hydrodynamic instabilities in liquid film flows, which includes direct numerical simulations, low-dimensional modelling as well as experiments. The major focus is on wave regimes, wave height and wave celerity as a function of Reynolds number and forcing frequency of a falling liquid film. Specific attention is paid to the differences in numerical and experimental results and the reasons for these differences. The authors are grateful to the EPSRC for their financial support (Grant EP/K008595/1).

Review of Nearshore Morphologic Prediction

Science.gov (United States)

Plant, N. G.; Dalyander, S.; Long, J.

2014-12-01

The evolution of the world's erodible coastlines will determine the balance between the benefits and costs associated with human and ecological utilization of shores, beaches, dunes, barrier islands, wetlands, and estuaries. So, we would like to predict coastal evolution to guide management and planning of human and ecological response to coastal changes. After decades of research investment in data collection, theoretical and statistical analysis, and model development we have a number of empirical, statistical, and deterministic models that can predict the evolution of the shoreline, beaches, dunes, and wetlands over time scales of hours to decades, and even predict the evolution of geologic strata over the course of millennia. Comparisons of predictions to data have demonstrated that these models can have meaningful predictive skill. But these comparisons also highlight the deficiencies in fundamental understanding, formulations, or data that are responsible for prediction errors and uncertainty. Here, we review a subset of predictive models of the nearshore to illustrate tradeoffs in complexity, predictive skill, and sensitivity to input data and parameterization errors. We identify where future improvement in prediction skill will result from improved theoretical understanding, and data collection, and model-data assimilation.

Predicting beta-turns and their types using predicted backbone dihedral angles and secondary structures.

Science.gov (United States)

Kountouris, Petros; Hirst, Jonathan D

2010-07-31

Beta-turns are secondary structure elements usually classified as coil. Their prediction is important, because of their role in protein folding and their frequent occurrence in protein chains. We have developed a novel method that predicts beta-turns and their types using information from multiple sequence alignments, predicted secondary structures and, for the first time, predicted dihedral angles. Our method uses support vector machines, a supervised classification technique, and is trained and tested on three established datasets of 426, 547 and 823 protein chains. We achieve a Matthews correlation coefficient of up to 0.49, when predicting the location of beta-turns, the highest reported value to date. Moreover, the additional dihedral information improves the prediction of beta-turn types I, II, IV, VIII and "non-specific", achieving correlation coefficients up to 0.39, 0.33, 0.27, 0.14 and 0.38, respectively. Our results are more accurate than other methods. We have created an accurate predictor of beta-turns and their types. Our method, called DEBT, is available online at http://comp.chem.nottingham.ac.uk/debt/.

Rapid and accurate evaluation of the quality of commercial organic fertilizers using near infrared spectroscopy.

Directory of Open Access Journals (Sweden)

Chang Wang

Full Text Available The composting industry has been growing rapidly in China because of a boom in the animal industry. Therefore, a rapid and accurate assessment of the quality of commercial organic fertilizers is of the utmost importance. In this study, a novel technique that combines near infrared (NIR spectroscopy with partial least squares (PLS analysis is developed for rapidly and accurately assessing commercial organic fertilizers quality. A total of 104 commercial organic fertilizers were collected from full-scale compost factories in Jiangsu Province, east China. In general, the NIR-PLS technique showed accurate predictions of the total organic matter, water soluble organic nitrogen, pH, and germination index; less accurate results of the moisture, total nitrogen, and electrical conductivity; and the least accurate results for water soluble organic carbon. Our results suggested the combined NIR-PLS technique could be applied as a valuable tool to rapidly and accurately assess the quality of commercial organic fertilizers.

Rapid and accurate evaluation of the quality of commercial organic fertilizers using near infrared spectroscopy.

Science.gov (United States)

Wang, Chang; Huang, Chichao; Qian, Jian; Xiao, Jian; Li, Huan; Wen, Yongli; He, Xinhua; Ran, Wei; Shen, Qirong; Yu, Guanghui

2014-01-01

The composting industry has been growing rapidly in China because of a boom in the animal industry. Therefore, a rapid and accurate assessment of the quality of commercial organic fertilizers is of the utmost importance. In this study, a novel technique that combines near infrared (NIR) spectroscopy with partial least squares (PLS) analysis is developed for rapidly and accurately assessing commercial organic fertilizers quality. A total of 104 commercial organic fertilizers were collected from full-scale compost factories in Jiangsu Province, east China. In general, the NIR-PLS technique showed accurate predictions of the total organic matter, water soluble organic nitrogen, pH, and germination index; less accurate results of the moisture, total nitrogen, and electrical conductivity; and the least accurate results for water soluble organic carbon. Our results suggested the combined NIR-PLS technique could be applied as a valuable tool to rapidly and accurately assess the quality of commercial organic fertilizers.

The laminar flow tube reactor as a quantitative tool for nucleation studies: Experimental results and theoretical analysis of homogeneous nucleation of dibutylphthalate

International Nuclear Information System (INIS)

Mikheev, Vladimir B.; Laulainen, Nels S.; Barlow, Stephan E.; Knott, Michael; Ford, Ian J.

2000-01-01

A laminar flow tube reactor was designed and constructed to provide an accurate, quantitative measurement of a nucleation rate as a function of supersaturation and temperature. Measurements of nucleation of a supersaturated vapor of dibutylphthalate have been made for the temperature range from -30.3 to +19.1 degree sign C. A thorough analysis of the possible sources of experimental uncertainties (such as defining the correct value of the initial vapor concentration, temperature boundary conditions on the reactor walls, accuracy of the calculations of the thermodynamic parameters of the nucleation zone, and particle concentration measurement) is given. Both isothermal and the isobaric nucleation rates were measured. The experimental data obtained were compared with the measurements of other experimental groups and with theoretical predictions made on the basis of the self-consistency correction nucleation theory. Theoretical analysis, based on the first and the second nucleation theorems, is also presented. The critical cluster size and the excess of internal energy of the critical cluster are obtained. (c) 2000 American Institute of Physics

Predicting fiber refractive index from a measured preform index profile

Science.gov (United States)

Kiiveri, P.; Koponen, J.; Harra, J.; Novotny, S.; Husu, H.; Ihalainen, H.; Kokki, T.; Aallos, V.; Kimmelma, O.; Paul, J.

2018-02-01

When producing fiber lasers and amplifiers, silica glass compositions consisting of three to six different materials are needed. Due to the varying needs of different applications, substantial number of different glass compositions are used in the active fiber structures. Often it is not possible to find material parameters for theoretical models to estimate thermal and mechanical properties of those glass compositions. This makes it challenging to predict accurately fiber core refractive index values, even if the preform index profile is measured. Usually the desired fiber refractive index value is achieved experimentally, which is expensive. To overcome this problem, we analyzed statistically the changes between the measured preform and fiber index values. We searched for correlations that would help to predict the Δn-value change from preform to fiber in a situation where we don't know the values of the glass material parameters that define the change. Our index change models were built using the data collected from preforms and fibers made by the Direct Nanoparticle Deposition (DND) technology.

Theoretical Predictions of Springing and Their Comparison with Full Scale Measurements

DEFF Research Database (Denmark)

Gu, X.; Storhaug, G.; Vidic-Perunovic, Jelena

2003-01-01

The present paper considers a large ocean going ship with significant springing responses, which have made a large contribution to the fatigue cracking for certain structural details. Four different theories for predicting ship responses and associated computer programs for predictions of springing...

Theoretical description and predictions of the properties of superheavy nuclei

Energy Technology Data Exchange (ETDEWEB)

Sobiczewski, A [Department of Theoretical Physics, Andrzej Soltan Institute for Nuclear Studies (Poland)

2009-12-31

Theoretical descriptions of superheavy atomic nuclei are shortly reviewed and illustrated by their results. Such properties of these nuclei as their shapes, masses, fission barriers, decay modes, decay energies, half-lives, are discussed. Special attention is given to the shell structure of the nuclei, due to which they exist. The role of the physical studies of the superheavy nuclei for the chemical research on the superheavy elements and, more generally, the relationship between these two kinds of investigation is underlined. This stresses the importance of close cooperation between physicists and chemists, experimentalists and theoreticians, in these studies.

Intrasubject Predictions of Vocational Preference: Convergent Validation via the Decision Theoretic Paradigm.

Science.gov (United States)

Monahan, Carlyn J.; Muchinsky, Paul M.

1985-01-01

The degree of convergent validity among four methods of identifying vocational preferences is assessed via the decision theoretic paradigm. Vocational preferences identified by Holland's Vocational Preference Inventory (VPI), a rating procedure, and ranking were compared with preferences identified from a policy-capturing model developed from an…

Calorimetry end-point predictions

International Nuclear Information System (INIS)

Fox, M.A.

1981-01-01

This paper describes a portion of the work presently in progress at Rocky Flats in the field of calorimetry. In particular, calorimetry end-point predictions are outlined. The problems associated with end-point predictions and the progress made in overcoming these obstacles are discussed. The two major problems, noise and an accurate description of the heat function, are dealt with to obtain the most accurate results. Data are taken from an actual calorimeter and are processed by means of three different noise reduction techniques. The processed data are then utilized by one to four algorithms, depending on the accuracy desired to determined the end-point

Large arterial occlusive strokes as a medical emergency: need to accurately predict clot location.

Science.gov (United States)

Vanacker, Peter; Faouzi, Mohamed; Eskandari, Ashraf; Maeder, Philippe; Meuli, Reto; Michel, Patrik

2017-10-01

Endovascular treatment for acute ischemic stroke with a large intracranial occlusion was recently shown to be effective. Timely knowledge of the presence, site, and extent of arterial occlusions in the ischemic territory has the potential to influence patient selection for endovascular treatment. We aimed to find predictors of large vessel occlusive strokes, on the basis of available demographic, clinical, radiological, and laboratory data in the emergency setting. Patients enrolled in ASTRAL registry with acute ischemic stroke and computed tomography (CT)-angiography within 12 h of stroke onset were selected and categorized according to occlusion site. Easily accessible variables were used in a multivariate analysis. Of 1645 patients enrolled, a significant proportion (46.2%) had a large vessel occlusion in the ischemic territory. The main clinical predictors of any arterial occlusion were in-hospital stroke [odd ratios (OR) 2.1, 95% confidence interval 1.4-3.1], higher initial National Institute of Health Stroke Scale (OR 1.1, 1.1-1.2), presence of visual field defects (OR 1.9, 1.3-2.6), dysarthria (OR 1.4, 1.0-1.9), or hemineglect (OR 2.0, 1.4-2.8) at admission and atrial fibrillation (OR 1.7, 1.2-2.3). Further, the following radiological predictors were identified: time-to-imaging (OR 0.9, 0.9-1.0), early ischemic changes (OR 2.3, 1.7-3.2), and silent lesions on CT (OR 0.7, 0.5-1.0). The area under curve for this analysis was 0.85. Looking at different occlusion sites, National Institute of Health Stroke Scale and early ischemic changes on CT were independent predictors in all subgroups. Neurological deficits, stroke risk factors, and CT findings accurately identify acute ischemic stroke patients at risk of symptomatic vessel occlusion. Predicting the presence of these occlusions may impact emergency stroke care in regions with limited access to noninvasive vascular imaging.

Theoretical models to predict the transient heat transfer performance of HIFAR fuel elements under non-forced convective conditions

International Nuclear Information System (INIS)

Green, W.J.

1987-04-01

Simple theoretical models have been developed which are suitable for predicting the thermal responses of irradiated research fuel elements of markedly different geometries when they are subjected to loss-of-coolant accident conditions. These models have been used to calculate temperature responses corresponding to various non-forced convective conditions. Comparisons between experimentally observed temperatures and calculated values have shown that a suitable value for surface thermal emissivity is 0.35; modelling of the fuel element beyond the region of the fuel plate needs to be included since these areas account for approximately 25 per cent of the thermal power dissipated; general agreement between calculated and experimental temperatures for both transient and steady-state conditions is good - the maximum discrepancy between calculated and experimental temperatures for a HIFAR Mark IV/V fuel element is ∼ 70 deg C, and for an Oak Ridge Reactor (ORR) box-type fuel element ∼ 30 deg C; and axial power distribution does not significantly affect thermal responses for the conditions investigated. Overall, the comparisons have shown that the models evolved can reproduce experimental data to a level of accuracy that provides confidence in the modelling technique and the postulated heat dissipation mechanisms, and that these models can be used to predict thermal responses of fuel elements in accident conditions that are not easily investigated experimentally

Remaining dischargeable time prediction for lithium-ion batteries using unscented Kalman filter

Science.gov (United States)

Dong, Guangzhong; Wei, Jingwen; Chen, Zonghai; Sun, Han; Yu, Xiaowei

2017-10-01

To overcome the range anxiety, one of the important strategies is to accurately predict the range or dischargeable time of the battery system. To accurately predict the remaining dischargeable time (RDT) of a battery, a RDT prediction framework based on accurate battery modeling and state estimation is presented in this paper. Firstly, a simplified linearized equivalent-circuit-model is developed to simulate the dynamic characteristics of a battery. Then, an online recursive least-square-algorithm method and unscented-Kalman-filter are employed to estimate the system matrices and SOC at every prediction point. Besides, a discrete wavelet transform technique is employed to capture the statistical information of past dynamics of input currents, which are utilized to predict the future battery currents. Finally, the RDT can be predicted based on the battery model, SOC estimation results and predicted future battery currents. The performance of the proposed methodology has been verified by a lithium-ion battery cell. Experimental results indicate that the proposed method can provide an accurate SOC and parameter estimation and the predicted RDT can solve the range anxiety issues.

Geodetic analysis of disputed accurate qibla direction

Science.gov (United States)

Saksono, Tono; Fulazzaky, Mohamad Ali; Sari, Zamah

2018-04-01

Muslims perform the prayers facing towards the correct qibla direction would be the only one of the practical issues in linking theoretical studies with practice. The concept of facing towards the Kaaba in Mecca during the prayers has long been the source of controversy among the muslim communities to not only in poor and developing countries but also in developed countries. The aims of this study were to analyse the geodetic azimuths of qibla calculated using three different models of the Earth. The use of ellipsoidal model of the Earth could be the best method for determining the accurate direction of Kaaba from anywhere on the Earth's surface. A muslim cannot direct himself towards the qibla correctly if he cannot see the Kaaba due to setting out process and certain motions during the prayer this can significantly shift the qibla direction from the actual position of the Kaaba. The requirement of muslim prayed facing towards the Kaaba is more as spiritual prerequisite rather than physical evidence.

Predicting conversion from MCI to AD using resting-state fMRI, graph theoretical approach and SVM.

Science.gov (United States)

Hojjati, Seyed Hani; Ebrahimzadeh, Ata; Khazaee, Ali; Babajani-Feremi, Abbas

2017-04-15

We investigated identifying patients with mild cognitive impairment (MCI) who progress to Alzheimer's disease (AD), MCI converter (MCI-C), from those with MCI who do not progress to AD, MCI non-converter (MCI-NC), based on resting-state fMRI (rs-fMRI). Graph theory and machine learning approach were utilized to predict progress of patients with MCI to AD using rs-fMRI. Eighteen MCI converts (average age 73.6 years; 11 male) and 62 age-matched MCI non-converters (average age 73.0 years, 28 male) were included in this study. We trained and tested a support vector machine (SVM) to classify MCI-C from MCI-NC using features constructed based on the local and global graph measures. A novel feature selection algorithm was developed and utilized to select an optimal subset of features. Using subset of optimal features in SVM, we classified MCI-C from MCI-NC with an accuracy, sensitivity, specificity, and the area under the receiver operating characteristic (ROC) curve of 91.4%, 83.24%, 90.1%, and 0.95, respectively. Furthermore, results of our statistical analyses were used to identify the affected brain regions in AD. To the best of our knowledge, this is the first study that combines the graph measures (constructed based on rs-fMRI) with machine learning approach and accurately classify MCI-C from MCI-NC. Results of this study demonstrate potential of the proposed approach for early AD diagnosis and demonstrate capability of rs-fMRI to predict conversion from MCI to AD by identifying affected brain regions underlying this conversion. Copyright © 2017 Elsevier B.V. All rights reserved.

Theoretical model for the mechanical behavior of prestressed beams under torsion

Directory of Open Access Journals (Sweden)

Sérgio M.R. Lopes

2014-12-01

Full Text Available In this article, a global theoretical model previously developed and validated by the authors for reinforced concrete beams under torsion is reviewed and corrected in order to predict the global behavior of beams under torsion with uniform longitudinal prestress. These corrections are based on the introduction of prestress factors and on the modification of the equilibrium equations in order to incorporate the contribution of the prestressing reinforcement. The theoretical results obtained with the new model are compared with some available results of prestressed concrete (PC beams under torsion found in the literature. The results obtained in this study validate the proposed computing procedure to predict the overall behavior of PC beams under torsion.

Droplet size in flow: Theoretical model and application to polymer blends

Science.gov (United States)

Fortelný, Ivan; Jůza, Josef

2017-05-01

The paper is focused on prediction of the average droplet radius, R, in flowing polymer blends where the droplet size is determined by dynamic equilibrium between the droplet breakup and coalescence. Expressions for the droplet breakup frequency in systems with low and high contents of the dispersed phase are derived using available theoretical and experimental results for model blends. Dependences of the coalescence probability, Pc, on system parameters, following from recent theories, is considered and approximate equation for Pc in a system with a low polydispersity in the droplet size is proposed. Equations for R in systems with low and high contents of the dispersed phase are derived. Combination of these equations predicts realistic dependence of R on the volume fraction of dispersed droplets, φ. Theoretical prediction of the ratio of R to the critical droplet radius at breakup agrees fairly well with experimental values for steadily mixed polymer blends.

High-order accurate numerical algorithm for three-dimensional transport prediction

Energy Technology Data Exchange (ETDEWEB)

Pepper, D W [Savannah River Lab., Aiken, SC; Baker, A J

1980-01-01

The numerical solution of the three-dimensional pollutant transport equation is obtained with the method of fractional steps; advection is solved by the method of moments and diffusion by cubic splines. Topography and variable mesh spacing are accounted for with coordinate transformations. First estimate wind fields are obtained by interpolation to grid points surrounding specific data locations. Numerical results agree with results obtained from analytical Gaussian plume relations for ideal conditions. The numerical model is used to simulate the transport of tritium released from the Savannah River Plant on 2 May 1974. Predicted ground level air concentration 56 km from the release point is within 38% of the experimentally measured value.

Accurately controlled sequential self-folding structures by polystyrene film

Science.gov (United States)

Deng, Dongping; Yang, Yang; Chen, Yong; Lan, Xing; Tice, Jesse

2017-08-01

Four-dimensional (4D) printing overcomes the traditional fabrication limitations by designing heterogeneous materials to enable the printed structures evolve over time (the fourth dimension) under external stimuli. Here, we present a simple 4D printing of self-folding structures that can be sequentially and accurately folded. When heated above their glass transition temperature pre-strained polystyrene films shrink along the XY plane. In our process silver ink traces printed on the film are used to provide heat stimuli by conducting current to trigger the self-folding behavior. The parameters affecting the folding process are studied and discussed. Sequential folding and accurately controlled folding angles are achieved by using printed ink traces and angle lock design. Theoretical analyses are done to guide the design of the folding processes. Programmable structures such as a lock and a three-dimensional antenna are achieved to test the feasibility and potential applications of this method. These self-folding structures change their shapes after fabrication under controlled stimuli (electric current) and have potential applications in the fields of electronics, consumer devices, and robotics. Our design and fabrication method provides an easy way by using silver ink printed on polystyrene films to 4D print self-folding structures for electrically induced sequential folding with angular control.

Accurate SHAPE-directed RNA secondary structure modeling, including pseudoknots.

Science.gov (United States)

Hajdin, Christine E; Bellaousov, Stanislav; Huggins, Wayne; Leonard, Christopher W; Mathews, David H; Weeks, Kevin M

2013-04-02

A pseudoknot forms in an RNA when nucleotides in a loop pair with a region outside the helices that close the loop. Pseudoknots occur relatively rarely in RNA but are highly overrepresented in functionally critical motifs in large catalytic RNAs, in riboswitches, and in regulatory elements of viruses. Pseudoknots are usually excluded from RNA structure prediction algorithms. When included, these pairings are difficult to model accurately, especially in large RNAs, because allowing this structure dramatically increases the number of possible incorrect folds and because it is difficult to search the fold space for an optimal structure. We have developed a concise secondary structure modeling approach that combines SHAPE (selective 2'-hydroxyl acylation analyzed by primer extension) experimental chemical probing information and a simple, but robust, energy model for the entropic cost of single pseudoknot formation. Structures are predicted with iterative refinement, using a dynamic programming algorithm. This melded experimental and thermodynamic energy function predicted the secondary structures and the pseudoknots for a set of 21 challenging RNAs of known structure ranging in size from 34 to 530 nt. On average, 93% of known base pairs were predicted, and all pseudoknots in well-folded RNAs were identified.

The economic value of accurate wind power forecasting to utilities

Energy Technology Data Exchange (ETDEWEB)

Watson, S J [Rutherford Appleton Lab., Oxfordshire (United Kingdom); Giebel, G; Joensen, A [Risoe National Lab., Dept. of Wind Energy and Atmospheric Physics, Roskilde (Denmark)

1999-03-01

With increasing penetrations of wind power, the need for accurate forecasting is becoming ever more important. Wind power is by its very nature intermittent. For utility schedulers this presents its own problems particularly when the penetration of wind power capacity in a grid reaches a significant level (>20%). However, using accurate forecasts of wind power at wind farm sites, schedulers are able to plan the operation of conventional power capacity to accommodate the fluctuating demands of consumers and wind farm output. The results of a study to assess the value of forecasting at several potential wind farm sites in the UK and in the US state of Iowa using the Reading University/Rutherford Appleton Laboratory National Grid Model (NGM) are presented. The results are assessed for different types of wind power forecasting, namely: persistence, optimised numerical weather prediction or perfect forecasting. In particular, it will shown how the NGM has been used to assess the value of numerical weather prediction forecasts from the Danish Meteorological Institute model, HIRLAM, and the US Nested Grid Model, which have been `site tailored` by the use of the linearized flow model WA{sup s}P and by various Model output Statistics (MOS) and autoregressive techniques. (au)

Empirical and theoretical challenges in aboveground-belowground ecology

DEFF Research Database (Denmark)

W.H. van der Putten,; R.D. Bardgett; P.C. de Ruiter

2009-01-01

of the current conceptual succession models into more predictive models can help targeting empirical studies and generalising their results. Then, we discuss how understanding succession may help to enhance managing arable crops, grasslands and invasive plants, as well as provide insights into the effects...... and environmental settings, we explore where and how they can be supported by theoretical approaches to develop testable predictions and to generalise empirical results. We review four key areas where a combined aboveground-belowground approach offers perspectives for enhancing ecological understanding, namely...

Accurate predictions of spectroscopic and molecular properties of 27 Λ-S and 73 Ω states of AsS radical

Science.gov (United States)

Shi, Deheng; Song, Ziyue; Niu, Xianghong; Sun, Jinfeng; Zhu, Zunlue

2016-01-01

The PECs are calculated for the 27 Λ-S states and their corresponding 73 Ω states of AsS radical. Of these Λ-S states, only the 22Δ and 54Π states are replulsive. The 12Σ+, 22Σ+, 42Π, 34Δ, 34Σ+, and 44Π states possess double wells. The 32Σ+ state possesses three wells. The A2Π, 32Π, 12Φ, 24Π, 34Π, 24Δ, 34Δ, 16Σ+, and 16Π states are inverted with the SO coupling effect included. The 14Σ+, 24Σ+, 24Σ-, 24Δ, 14Φ, 16Σ+, and 16Π states, the second wells of 12Σ+, 34Σ+, 42Π, 44Π, and 34Δ states, and the third well of 32Σ+ state are very weakly-bound states. The PECs are extrapolated to the CBS limit. The effect of SO coupling on the PECs is discussed. The spectroscopic parameters are evaluated, and compared with available measurements and other theoretical ones. The vibrational properties of several weakly-bound states are determined. The spectroscopic properties reported here can be expected to be reliably predicted ones.

Atomic spectroscopy and highly accurate measurement: determination of fundamental constants

International Nuclear Information System (INIS)

Schwob, C.

2006-12-01

This document reviews the theoretical and experimental achievements of the author concerning highly accurate atomic spectroscopy applied for the determination of fundamental constants. A pure optical frequency measurement of the 2S-12D 2-photon transitions in atomic hydrogen and deuterium has been performed. The experimental setting-up is described as well as the data analysis. Optimized values for the Rydberg constant and Lamb shifts have been deduced (R = 109737.31568516 (84) cm -1 ). An experiment devoted to the determination of the fine structure constant with an aimed relative uncertainty of 10 -9 began in 1999. This experiment is based on the fact that Bloch oscillations in a frequency chirped optical lattice are a powerful tool to transfer coherently many photon momenta to the atoms. We have used this method to measure accurately the ratio h/m(Rb). The measured value of the fine structure constant is α -1 = 137.03599884 (91) with a relative uncertainty of 6.7*10 -9 . The future and perspectives of this experiment are presented. This document presented before an academic board will allow his author to manage research work and particularly to tutor thesis students. (A.C.)

Accurate relations between pore size and the pressure of capillary condensation and the evaporation of nitrogen in cylindrical pores.

Science.gov (United States)

Morishige, Kunimitsu; Tateishi, Masayoshi

2006-04-25

To examine the theoretical and semiempirical relations between pore size and the pressure of capillary condensation or evaporation proposed so far, we constructed an accurate relation between the pore radius and the capillary condensation and evaporation pressure of nitrogen at 77 K for the cylindrical pores of the ordered mesoporous MCM-41 and SBA-15 silicas. Here, the pore size was determined from a comparison between the experimental and calculated X-ray diffraction patterns due to X-ray structural modeling recently developed. Among the many theoretical relations that differ from each other in the degree of theoretical improvements, a macroscopic thermodynamic approach based on Broekhoff-de Boer equations was found to be in fair agreement with the experimental relation obtained in the present study.

Proceedings of the Workshop on Experimental and theoretical problems around actinides for future reactors

International Nuclear Information System (INIS)

Kerveno, Maelle; Dupuis, Marc; Bauge, E.; Hilaire, S.; Romain, P.; Morillon, B.; Delaroche, J.P.; Dupuis, M.; Peru, S.; Belier, G.; Bonnet, T.; Laborie, J.M.; Laurent, B.; Ledoux, X.; Varignon, C.; Meot, V.; Bernard, David; Capote, Roberto; Kawano, T.; Bond, E.; Vieira, D.J.; Wilhelmy, J.B.; Raynal, J.; Plompen, Arjan J.M.; Drohe, J.C.; Nankov, N.; Nyman, M.; Rouki, C.; Bacquias, A.; Dessagne, Ph.; Henning, G.; Karam, H.; Kerveno, M.; Rudolf, G.; Thiry, J.C.; Borcea, C.; Negret, A.; Stanoiu, M.; Bucurescu, D.; Deleanu, D.; Filipescu, D.; Ghita, D.; Glodariu, T.; Marginean, N.; Marginean, R.; Mihai, C.; Olacel, A.; Pascu, S.; Sava, T.; Stroe, L.; Goriely, S.; Pavlik, A.; Jericha, E.; Ledoux, X.; Becker, J.A.; Macri, R.; Authier, N.; Hyneck, D.; Jansen, Y.; Legendre, J.; Jacquet, X.; Gunsing, Frank; Henning, Greg

2014-03-01

Since the two last decades, in the framework of general researches on future reactors, strong efforts have been devoted to improve the quantity and quality of nuclear data. Indeed, in order to improve safety margins and fuel optimization, but also to develop new kind of reactors or fuel cycles, accurate nuclear data are mandatory. At the end of the twentieth century, nuclear data bases did not reach the required quality level to be used in future reactor simulations. Therefore, both experimentalists and theoreticians, in the framework of several European research programs (HINDAS, NUDATRA, ANDES, CHANDA...), have tried to make the situation better. New sets of precise data measurements concerning fission, capture, (n,xn),..., reaction cross sections for a large variety of nuclei have been initiated. From evaluation point of view, the JEFF project has also improved the quality of nuclear data bases for several nuclei. In parallel, on the theoretical side, progress has also been made concerning cross section modeling in a wide range of energy (eV to GeV). The goal was to provide theoretical models with a good predictive power to feed data bases where experimental data are still missing and where the measurement is too complex. In this context, for example, a new nuclear reaction code TALYS has been developed. Collaboration between experimentalists, theoreticians and evaluators are then of strong interest to make progress. The number of problems to be solved covers various fields of nuclear reactions such as fission, capture or inelastic scattering. In order to avoid too large an audience we have decided, as a first step, to focus on inelastic scattering on actinides. Experimentally, three main methods exist to measure the total inelastic cross section: activation, detection of the emitted neutrons and prompt-gamma spectroscopy. This last method is, nevertheless, dependent on theoretical models since it provides (n,xn γ) cross sections and not the total inelastic

Affine-response model of molecular solvation of ions: Accurate predictions of asymmetric charging free energies

Czech Academy of Sciences Publication Activity Database

Bardhan, J. P.; Jungwirth, Pavel; Makowski, L.

Roč. 137, č. 12 ( 2012 ), 124101/1-124101/6 ISSN 0021-9606 R&D Projects: GA MŠk LH12001 Institutional research plan: CEZ:AV0Z40550506 Keywords : ion solvation * continuum models * linear response Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.164, year: 2012

Short communication: Genetic lag represents commercial herd genetic merit more accurately than the 4-path selection model.

Science.gov (United States)

Dechow, C D; Rogers, G W

2018-05-01

Expectation of genetic merit in commercial dairy herds is routinely estimated using a 4-path genetic selection model that was derived for a closed population, but commercial herds using artificial insemination sires are not closed. The 4-path model also predicts a higher rate of genetic progress in elite herds that provide artificial insemination sires than in commercial herds that use such sires, which counters other theoretical assumptions and observations of realized genetic responses. The aim of this work is to clarify whether genetic merit in commercial herds is more accurately reflected under the assumptions of the 4-path genetic response formula or by a genetic lag formula. We demonstrate by tracing the transmission of genetic merit from parents to offspring that the rate of genetic progress in commercial dairy farms is expected to be the same as that in the genetic nucleus. The lag in genetic merit between the nucleus and commercial farms is a function of sire and dam generation interval, the rate of genetic progress in elite artificial insemination herds, and genetic merit of sires and dams. To predict how strategies such as the use of young versus daughter-proven sires, culling heifers following genomic testing, or selective use of sexed semen will alter genetic merit in commercial herds, genetic merit expectations for commercial herds should be modeled using genetic lag expectations. Copyright © 2018 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

Theoretical Investigation of Bismuth-Based Semiconductors for Photocatalytic Applications

KAUST Repository

Laradhi, Shaikhah

2017-11-01

Converting solar energy to clean fuel has gained remarkable attention as an emerged renewable energy resource but optimum efficiency in photocatalytic applications has not yet been reached. One of the dominant factors is designing efficient photocatalytic semiconductors. The research reveals a theoretical investigation of optoelectronic properties of bismuth-based metal oxide and oxysulfide semiconductors using highly accurate first-principles quantum method based on density functional theory along with the range-separated hybrid HSE06 exchange-correlation functional. First, bismuth titanate compounds including Bi12TiO20, Bi4Ti3O12, and Bi2Ti2O7 were studied in a combined experimental and theoretical approach to prove its photocatalytic activity under UV light. They have unique bismuth layered structure, tunable electronic properties, high dielectric constant and low electron and effective masses in one crystallographic direction allowing for good charge separation and carrier diffusion properties. The accuracy of the investigation was determined by the good agreement between experimental and theoretical values. Next, BiVO4 with the highest efficiency for oxygen evolution was investigated. A discrepancy between the experimental and theoretical bandgap was reported and inspired a systematic study of all intrinsic defects of the material and the corresponding effect on the optical and transport properties. A candidate defective structure was proposed for an efficient photocatalytic performance. To overcome the carrier transport limitation, a mild hydrogen treatment was also introduced. Carrier lifetime was enhanced due to a significant reduction of trap-assisted recombination, either via passivation of deep trap states or reduction of trap state density. Finally, an accurate theoretical approach to design a new family of semiconductors with enhanced optoelectronic properties for water splitting was proposed. We simulated the solid solutions Bi1−xRExCuOS (RE = Y, La

Prediction of DHF disease spreading patterns using inverse distances weighted (IDW), ordinary and universal kriging

Science.gov (United States)

Prasetiyowati, S. S.; Sibaroni, Y.

2018-03-01

Dengue hemorrhagic disease, is a disease caused by the Dengue virus of the Flavivirus genus Flaviviridae family. Indonesia is the country with the highest case of dengue in Southeast Asia. In addition to mosquitoes as vectors and humans as hosts, other environmental and social factors are also the cause of widespread dengue fever. To prevent the occurrence of the epidemic of the disease, fast and accurate action is required. Rapid and accurate action can be taken, if there is appropriate information support on the occurrence of the epidemic. Therefore, a complete and accurate information on the spread pattern of endemic areas is necessary, so that precautions can be done as early as possible. The information on dispersal patterns can be obtained by various methods, which are based on empirical and theoretical considerations. One of the methods used is based on the estimated number of infected patients in a region based on spatial and time. The first step of this research is conducted by predicting the number of DHF patients in 2016 until 2018 based on 2010 to 2015 data using GSTAR (1, 1). In the second phase, the distribution pattern prediction of dengue disease area is conducted. Furthermore, based on the characteristics of DHF epidemic trends, i.e. down, stable or rising, the analysis of distribution patterns of dengue fever distribution areas with IDW and Kriging (ordinary and universal Kriging) were conducted in this study. The difference between IDW and Kriging, is the initial process that underlies the prediction process. Based on the experimental results, it is known that the dispersion pattern of epidemic areas of dengue disease with IDW and Ordinary Kriging is similar in the period of time.

Practical guidance on representing the heteroscedasticity of residual errors of hydrological predictions

Science.gov (United States)

McInerney, David; Thyer, Mark; Kavetski, Dmitri; Kuczera, George

2016-04-01

Appropriate representation of residual errors in hydrological modelling is essential for accurate and reliable probabilistic streamflow predictions. In particular, residual errors of hydrological predictions are often heteroscedastic, with large errors associated with high runoff events. Although multiple approaches exist for representing this heteroscedasticity, few if any studies have undertaken a comprehensive evaluation and comparison of these approaches. This study fills this research gap by evaluating a range of approaches for representing heteroscedasticity in residual errors. These approaches include the 'direct' weighted least squares approach and 'transformational' approaches, such as logarithmic, Box-Cox (with and without fitting the transformation parameter), logsinh and the inverse transformation. The study reports (1) theoretical comparison of heteroscedasticity approaches, (2) empirical evaluation of heteroscedasticity approaches using a range of multiple catchments / hydrological models / performance metrics and (3) interpretation of empirical results using theory to provide practical guidance on the selection of heteroscedasticity approaches. Importantly, for hydrological practitioners, the results will simplify the choice of approaches to represent heteroscedasticity. This will enhance their ability to provide hydrological probabilistic predictions with the best reliability and precision for different catchment types (e.g. high/low degree of ephemerality).

Theoretical prediction of a rotating magnon wave packet in ferromagnets.

Science.gov (United States)

Matsumoto, Ryo; Murakami, Shuichi

2011-05-13

We theoretically show that the magnon wave packet has a rotational motion in two ways: a self-rotation and a motion along the boundary of the sample (edge current). They are similar to the cyclotron motion of electrons, but unlike electrons the magnons have no charge and the rotation is not due to the Lorentz force. These rotational motions are caused by the Berry phase in momentum space from the magnon band structure. Furthermore, the rotational motion of the magnon gives an additional correction term to the magnon Hall effect. We also discuss the Berry curvature effect in the classical limit of long-wavelength magnetostatic spin waves having macroscopic coherence length.

Application of a two-dimensional model for predicting the pressure-flow and compression properties during column packing scale-up.

Science.gov (United States)

McCue, Justin T; Cecchini, Douglas; Chu, Cathy; Liu, Wei-Han; Spann, Andrew

2007-03-23

A two-dimensional model was formulated to describe the pressure-flow behavior of compressible stationary phases for protein chromatography at different temperatures and column scales. The model was based on the assumption of elastic deformation of the solid phase and steady-state Darcy flow. Using a single fitted value for the empirical modulus parameters, the model was applied to describe the pressure-flow behavior of several adsorbents packed using both fluid flow and mechanical compression. Simulations were in agreement with experimental data and accurately predicted the pressure-flow and compression behavior of three adsorbents over a range of column scales and operating temperatures. Use of the described theoretical model potentially improves the accuracy of the column scale-up process, allowing the use of limited laboratory scale data to predict column performance in large scale applications.

Neural and Hybrid Modeling: An Alternative Route to Efficiently Predict the Behavior of Biotechnological Processes Aimed at Biofuels Obtainment

Directory of Open Access Journals (Sweden)

Stefano Curcio

2014-01-01

Full Text Available The present paper was aimed at showing that advanced modeling techniques, based either on artificial neural networks or on hybrid systems, might efficiently predict the behavior of two biotechnological processes designed for the obtainment of second-generation biofuels from waste biomasses. In particular, the enzymatic transesterification of waste-oil glycerides, the key step for the obtainment of biodiesel, and the anaerobic digestion of agroindustry wastes to produce biogas were modeled. It was proved that the proposed modeling approaches provided very accurate predictions of systems behavior. Both neural network and hybrid modeling definitely represented a valid alternative to traditional theoretical models, especially when comprehensive knowledge of the metabolic pathways, of the true kinetic mechanisms, and of the transport phenomena involved in biotechnological processes was difficult to be achieved.

Predictive modeling of complications.

Science.gov (United States)

Osorio, Joseph A; Scheer, Justin K; Ames, Christopher P

2016-09-01

Predictive analytic algorithms are designed to identify patterns in the data that allow for accurate predictions without the need for a hypothesis. Therefore, predictive modeling can provide detailed and patient-specific information that can be readily applied when discussing the risks of surgery with a patient. There are few studies using predictive modeling techniques in the adult spine surgery literature. These types of studies represent the beginning of the use of predictive analytics in spine surgery outcomes. We will discuss the advancements in the field of spine surgery with respect to predictive analytics, the controversies surrounding the technique, and the future directions.

Accurate van der Waals force field for gas adsorption in porous materials.

Science.gov (United States)

Sun, Lei; Yang, Li; Zhang, Ya-Dong; Shi, Qi; Lu, Rui-Feng; Deng, Wei-Qiao

2017-09-05

An accurate van der Waals force field (VDW FF) was derived from highly precise quantum mechanical (QM) calculations. Small molecular clusters were used to explore van der Waals interactions between gas molecules and porous materials. The parameters of the accurate van der Waals force field were determined by QM calculations. To validate the force field, the prediction results from the VDW FF were compared with standard FFs, such as UFF, Dreiding, Pcff, and Compass. The results from the VDW FF were in excellent agreement with the experimental measurements. This force field can be applied to the prediction of the gas density (H 2 , CO 2 , C 2 H 4 , CH 4 , N 2 , O 2 ) and adsorption performance inside porous materials, such as covalent organic frameworks (COFs), zeolites and metal organic frameworks (MOFs), consisting of H, B, N, C, O, S, Si, Al, Zn, Mg, Ni, and Co. This work provides a solid basis for studying gas adsorption in porous materials. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Computer-based personality judgments are more accurate than those made by humans

Science.gov (United States)

Youyou, Wu; Kosinski, Michal; Stillwell, David

2015-01-01

Judging others’ personalities is an essential skill in successful social living, as personality is a key driver behind people’s interactions, behaviors, and emotions. Although accurate personality judgments stem from social-cognitive skills, developments in machine learning show that computer models can also make valid judgments. This study compares the accuracy of human and computer-based personality judgments, using a sample of 86,220 volunteers who completed a 100-item personality questionnaire. We show that (i) computer predictions based on a generic digital footprint (Facebook Likes) are more accurate (r = 0.56) than those made by the participants’ Facebook friends using a personality questionnaire (r = 0.49); (ii) computer models show higher interjudge agreement; and (iii) computer personality judgments have higher external validity when predicting life outcomes such as substance use, political attitudes, and physical health; for some outcomes, they even outperform the self-rated personality scores. Computers outpacing humans in personality judgment presents significant opportunities and challenges in the areas of psychological assessment, marketing, and privacy. PMID:25583507

Fast and accurate covalent bond predictions using perturbation theory in chemical space

Science.gov (United States)

Chang, Kuang-Yu; von Lilienfeld, Anatole

I will discuss the predictive accuracy of perturbation theory based estimates of changes in covalent bonding due to linear alchemical interpolations among systems of different chemical composition. We have investigated single, double, and triple bonds occurring in small sets of iso-valence-electronic molecular species with elements drawn from second to fourth rows in the p-block of the periodic table. Numerical evidence suggests that first order estimates of covalent bonding potentials can achieve chemical accuracy (within 1 kcal/mol) if the alchemical interpolation is vertical (fixed geometry) among chemical elements from third and fourth row of the periodic table. When applied to nonbonded systems of molecular dimers or solids such as III-V semiconductors, alanates, alkali halides, and transition metals, similar observations hold, enabling rapid predictions of van der Waals energies, defect energies, band-structures, crystal structures, and lattice constants.

Production of electroweak bosons at hadron colliders: theoretical aspects

CERN Document Server

Mangano, Michelangelo L.

2016-01-01

Since the W and Z discovery, hadron colliders have provided a fertile ground, in which continuously improving measurements and theoretical predictions allow to precisely determine the gauge boson properties, and to probe the dynamics of electroweak and strong interactions. This article will review, from a theoretical perspective, the role played by the study, at hadron colliders, of electroweak boson production properties, from the better understanding of the proton structure, to the discovery and studies of the top quark and of the Higgs, to the searches for new phenomena beyond the Standard Model.

Slow dynamics at critical points: the field-theoretical perspective

International Nuclear Information System (INIS)

Gambassi, Andrea

2006-01-01

The dynamics at a critical point provides a simple instance of slow collective evolution, characterised by aging phenomena and by a violation of the fluctuation-dissipation relation even for long times. By virtue of the universality in critical phenomena it is possible to provide quantitative predictions for some aspects of these behaviours by field-theoretical methods. We review some of the theoretical results that have been obtained in recent years for the relevant (universal) quantities, such as the fluctuation-dissipation ratio, associated with the non-equilibrium critical dynamics

Predictive value of diminutive colonic adenoma trial: the PREDICT trial.

Science.gov (United States)

Schoenfeld, Philip; Shad, Javaid; Ormseth, Eric; Coyle, Walter; Cash, Brooks; Butler, James; Schindler, William; Kikendall, Walter J; Furlong, Christopher; Sobin, Leslie H; Hobbs, Christine M; Cruess, David; Rex, Douglas

2003-05-01

Diminutive adenomas (1-9 mm in diameter) are frequently found during colon cancer screening with flexible sigmoidoscopy (FS). This trial assessed the predictive value of these diminutive adenomas for advanced adenomas in the proximal colon. In a multicenter, prospective cohort trial, we matched 200 patients with normal FS and 200 patients with diminutive adenomas on FS for age and gender. All patients underwent colonoscopy. The presence of advanced adenomas (adenoma >or= 10 mm in diameter, villous adenoma, adenoma with high grade dysplasia, and colon cancer) and adenomas (any size) was recorded. Before colonoscopy, patients completed questionnaires about risk factors for adenomas. The prevalence of advanced adenomas in the proximal colon was similar in patients with diminutive adenomas and patients with normal FS (6% vs. 5.5%, respectively) (relative risk, 1.1; 95% confidence interval [CI], 0.5-2.6). Diminutive adenomas on FS did not accurately predict advanced adenomas in the proximal colon: sensitivity, 52% (95% CI, 32%-72%); specificity, 50% (95% CI, 49%-51%); positive predictive value, 6% (95% CI, 4%-8%); and negative predictive value, 95% (95% CI, 92%-97%). Male gender (odds ratio, 1.63; 95% CI, 1.01-2.61) was associated with an increased risk of proximal colon adenomas. Diminutive adenomas on sigmoidoscopy may not accurately predict advanced adenomas in the proximal colon.

Theoretical analysis of dynamic chemical imaging with lasers using high-order harmonic generation

International Nuclear Information System (INIS)

Van-Hoang Le; Anh-Thu Le; Xie Ruihua; Lin, C. D.

2007-01-01

We report theoretical investigations of the tomographic procedure suggested by Itatani et al. [Nature (London) 432, 867 (2004)] for reconstructing highest occupied molecular orbitals (HOMOs) using high-order harmonic generation (HHG). Due to the limited range of harmonics from the plateau region, we found that even under the most favorable assumptions, it is still very difficult to obtain accurate HOMO wave functions using the tomographic procedure, but the symmetry of the HOMOs and the internuclear separation between the atoms can be accurately extracted, especially when lasers of longer wavelengths are used to generate the HHG. Since the tomographic procedure relies on approximating the continuum wave functions in the recombination process by plane waves, the method can no longer be applied upon the improvement of the theory. For future chemical imaging with lasers, we suggest that one may want to focus on how to extract the positions of atoms in molecules instead, by developing an iterative method such that the theoretically calculated macroscopic HHG spectra can best fit the experimental HHG data

Experimental and theoretical study of steam condensation induced water hammer phenomena

International Nuclear Information System (INIS)

Barna, Imre Ferenc; Baranyai, Gabor; Ezsoel, Gyoergy

2009-01-01

We investigate steam condensation induced water hammer (waha) phenomena and present experimental and theoretical results. Some of the experiments were performed in the PMK-2 facility, which is a full-pressure thermohydraulic model of the nuclear power plant of VVER-440/312 type and located in the Atomic Energy Research Institute Budapest, Hungary. Other experiments were done in the ROSA facility in Japan. On the theoretical side waha is studied and analyzed with the WAHA3 model based on two-phase flow six first-order partial differential equations that present one dimensional, surface averaged mass, momentum and energy balances. A second order accurate high-resolution shock-capturing numerical scheme was applied with different kind of limiters in the numerical calculations. The applied two-fluid model shows some similarities to Relap5 which is widely used in the nuclear industry to simulate nuclear power plant accidents. Experimentally measured and theoretically calculated waha pressure peaks are in qualitative agreement. (author)

Predicting differences in the perceived relevance of crime's costs and benefits in a test of rational choice theory.

Science.gov (United States)

Bouffard, Jeffrey A

2007-08-01

Previous hypothetical scenario tests of rational choice theory have presented all participants with the same set of consequences, implicitly assuming that these consequences would be relevant for each individual. Recent research demonstrates that those researcher-presented consequences do not accurately reflect those considered by study participants and that there is individual variation in the relevance of various consequences. Despite this and some theoretical propositions that such differences should exist, little empirical research has explored the possibility of predicting such variation. This study allows participants to develop their own set of relevant consequences for three hypothetical offenses and examines how several demographic and theoretical variables impact those consequences' relevance. Exploratory results suggest individual factors impact the perceived relevance of several cost and benefit types, even among a relatively homogenous sample of college students. Implications for future tests of rational choice theory, as well as policy implications are discussed.

Genome-Scale Metabolic Model for the Green Alga Chlorella vulgaris UTEX 395 Accurately Predicts Phenotypes under Autotrophic, Heterotrophic, and Mixotrophic Growth Conditions.

Science.gov (United States)

Zuñiga, Cristal; Li, Chien-Ting; Huelsman, Tyler; Levering, Jennifer; Zielinski, Daniel C; McConnell, Brian O; Long, Christopher P; Knoshaug, Eric P; Guarnieri, Michael T; Antoniewicz, Maciek R; Betenbaugh, Michael J; Zengler, Karsten

2016-09-01

The green microalga Chlorella vulgaris has been widely recognized as a promising candidate for biofuel production due to its ability to store high lipid content and its natural metabolic versatility. Compartmentalized genome-scale metabolic models constructed from genome sequences enable quantitative insight into the transport and metabolism of compounds within a target organism. These metabolic models have long been utilized to generate optimized design strategies for an improved production process. Here, we describe the reconstruction, validation, and application of a genome-scale metabolic model for C. vulgaris UTEX 395, iCZ843. The reconstruction represents the most comprehensive model for any eukaryotic photosynthetic organism to date, based on the genome size and number of genes in the reconstruction. The highly curated model accurately predicts phenotypes under photoautotrophic, heterotrophic, and mixotrophic conditions. The model was validated against experimental data and lays the foundation for model-driven strain design and medium alteration to improve yield. Calculated flux distributions under different trophic conditions show that a number of key pathways are affected by nitrogen starvation conditions, including central carbon metabolism and amino acid, nucleotide, and pigment biosynthetic pathways. Furthermore, model prediction of growth rates under various medium compositions and subsequent experimental validation showed an increased growth rate with the addition of tryptophan and methionine. © 2016 American Society of Plant Biologists. All rights reserved.

Improving the theoretical prediction for the Bs - B̅s width difference: matrix elements of next-to-leading order ΔB = 2 operators

Science.gov (United States)

Davies, Christine; Harrison, Judd; Lepage, G. Peter; Monahan, Christopher; Shigemitsu, Junko; Wingate, Matthew

2018-03-01

We present lattice QCD results for the matrix elements of R2 and other dimension-7, ΔB = 2 operators relevant for calculations of Δs, the Bs - B̅s width difference. We have computed correlation functions using 5 ensembles of the MILC Collaboration's 2+1 + 1-flavour gauge field configurations, spanning 3 lattice spacings and light sea quarks masses down to the physical point. The HISQ action is used for the valence strange quarks, and the NRQCD action is used for the bottom quarks. Once our analysis is complete, the theoretical uncertainty in the Standard Model prediction for ΔΓs will be substantially reduced.

Accurate prediction of retention in hydrophilic interaction chromatography by back calculation of high pressure liquid chromatography gradient profiles.

Science.gov (United States)

Wang, Nu; Boswell, Paul G

2017-10-20

Gradient retention times are difficult to project from the underlying retention factor (k) vs. solvent composition (φ) relationships. A major reason for this difficulty is that gradients produced by HPLC pumps are imperfect - gradient delay, gradient dispersion, and solvent mis-proportioning are all difficult to account for in calculations. However, we recently showed that a gradient "back-calculation" methodology can measure these imperfections and take them into account. In RPLC, when the back-calculation methodology was used, error in projected gradient retention times is as low as could be expected based on repeatability in the k vs. φ relationships. HILIC, however, presents a new challenge: the selectivity of HILIC columns drift strongly over time. Retention is repeatable in short time, but selectivity frequently drifts over the course of weeks. In this study, we set out to understand if the issue of selectivity drift can be avoid by doing our experiments quickly, and if there any other factors that make it difficult to predict gradient retention times from isocratic k vs. φ relationships when gradient imperfections are taken into account with the back-calculation methodology. While in past reports, the accuracy of retention projections was >5%, the back-calculation methodology brought our error down to ∼1%. This result was 6-43 times more accurate than projections made using ideal gradients and 3-5 times more accurate than the same retention projections made using offset gradients (i.e., gradients that only took gradient delay into account). Still, the error remained higher in our HILIC projections than in RPLC. Based on the shape of the back-calculated gradients, we suspect the higher error is a result of prominent gradient distortion caused by strong, preferential water uptake from the mobile phase into the stationary phase during the gradient - a factor our model did not properly take into account. It appears that, at least with the stationary phase

Theoretical estimation of Z´ boson mass

International Nuclear Information System (INIS)

Maji, Priya; Banerjee, Debika; Sahoo, Sukadev

2016-01-01

The discovery of Higgs boson at the LHC brings a renewed perspective in particle physics. With the help of Higgs mechanism, standard model (SM) allows the generation of particle mass. The ATLAS and CMS experiments at the LHC have predicted the mass of Higgs boson as m_H=125-126 GeV. Recently, it is claimed that the Higgs boson might interact with dark matter and there exists relation between the Higgs boson and dark matter (DM). Hertzberg has predicted a correlation between the Higgs mass and the abundance of dark matter. His theoretical result is in good agreement with current data. He has predicted the mass of Higgs boson as GeV. The Higgs boson could be coupled to the particle that constitutes all or part of the dark matter in the universe. Light Z´ boson could have important implications in dark matter phenomenology

PredictSNP2: A Unified Platform for Accurately Evaluating SNP Effects by Exploiting the Different Characteristics of Variants in Distinct Genomic Regions.

Science.gov (United States)

Bendl, Jaroslav; Musil, Miloš; Štourač, Jan; Zendulka, Jaroslav; Damborský, Jiří; Brezovský, Jan

2016-05-01

An important message taken from human genome sequencing projects is that the human population exhibits approximately 99.9% genetic similarity. Variations in the remaining parts of the genome determine our identity, trace our history and reveal our heritage. The precise delineation of phenotypically causal variants plays a key role in providing accurate personalized diagnosis, prognosis, and treatment of inherited diseases. Several computational methods for achieving such delineation have been reported recently. However, their ability to pinpoint potentially deleterious variants is limited by the fact that their mechanisms of prediction do not account for the existence of different categories of variants. Consequently, their output is biased towards the variant categories that are most strongly represented in the variant databases. Moreover, most such methods provide numeric scores but not binary predictions of the deleteriousness of variants or confidence scores that would be more easily understood by users. We have constructed three datasets covering different types of disease-related variants, which were divided across five categories: (i) regulatory, (ii) splicing, (iii) missense, (iv) synonymous, and (v) nonsense variants. These datasets were used to develop category-optimal decision thresholds and to evaluate six tools for variant prioritization: CADD, DANN, FATHMM, FitCons, FunSeq2 and GWAVA. This evaluation revealed some important advantages of the category-based approach. The results obtained with the five best-performing tools were then combined into a consensus score. Additional comparative analyses showed that in the case of missense variations, protein-based predictors perform better than DNA sequence-based predictors. A user-friendly web interface was developed that provides easy access to the five tools' predictions, and their consensus scores, in a user-understandable format tailored to the specific features of different categories of variations. To

Dynamic sensing model for accurate delectability of environmental phenomena using event wireless sensor network

Science.gov (United States)

Missif, Lial Raja; Kadhum, Mohammad M.

2017-09-01

Wireless Sensor Network (WSN) has been widely used for monitoring where sensors are deployed to operate independently to sense abnormal phenomena. Most of the proposed environmental monitoring systems are designed based on a predetermined sensing range which does not reflect the sensor reliability, event characteristics, and the environment conditions. Measuring of the capability of a sensor node to accurately detect an event within a sensing field is of great important for monitoring applications. This paper presents an efficient mechanism for even detection based on probabilistic sensing model. Different models have been presented theoretically in this paper to examine their adaptability and applicability to the real environment applications. The numerical results of the experimental evaluation have showed that the probabilistic sensing model provides accurate observation and delectability of an event, and it can be utilized for different environment scenarios.

Predicting Clear-Sky Reflectance Over Snow/Ice in Polar Regions

Science.gov (United States)

Chen, Yan; Sun-Mack, Sunny; Arduini, Robert F.; Hong, Gang; Minnis, Patrick

2015-01-01

Satellite remote sensing of clouds requires an accurate estimate of the clear-sky radiances for a given scene to detect clouds and aerosols and to retrieve their microphysical properties. Knowing the spatial and angular variability of clear-sky albedo is essential for predicting clear-sky radiance at solar wavelengths. The Clouds and the Earth's Radiant Energy System (CERES) Project uses the nearinfrared (NIR; 1.24, 1.6 or 2.13 micrometers), visible (VIS; 0.63 micrometers) and vegetation (VEG; 0.86 micrometers) channels available on the Terra and Aqua Moderate Resolution Imaging Spectroradiometer (MODIS) to help identify clouds and retrieve their properties in both snow-free and snow-covered conditions. Thus, it is critical to have reliable distributions of clear-sky albedo for all of these channels. In CERES Edition 4 (Ed4), the 1.24-micrometer channel is used to retrieve cloud optical depth over snow/ice-covered surfaces. Thus, it is especially critical to accurately predict the 1.24-micrometer clear-sky albedo alpha and reflectance rho for a given location and time. Snow albedo and reflectance patterns are very complex due to surface texture, particle shapes and sizes, melt water, and vegetation protrusions from the snow surface. To minimize those effects, this study focuses on the permanent snow cover of Antarctica where vegetation is absent and melt water is minimal. Clear-sky albedos are determined as a function of solar zenith angle (SZA) from observations over all scenes determined to be cloud-free to produce a normalized directional albedo model (DRM). The DRM is used to develop alpha(SZA=0 degrees) on 10 foot grid for each season. These values provide the basis for predicting r at any location and set of viewing & illumination conditions. This paper examines the accuracy of this approach for two theoretical snow surface reflectance models.

Genome-Scale Metabolic Model for the Green Alga Chlorella vulgaris UTEX 395 Accurately Predicts Phenotypes under Autotrophic, Heterotrophic, and Mixotrophic Growth Conditions1

Science.gov (United States)

Zuñiga, Cristal; Li, Chien-Ting; Zielinski, Daniel C.; Guarnieri, Michael T.; Antoniewicz, Maciek R.; Zengler, Karsten

2016-01-01

The green microalga Chlorella vulgaris has been widely recognized as a promising candidate for biofuel production due to its ability to store high lipid content and its natural metabolic versatility. Compartmentalized genome-scale metabolic models constructed from genome sequences enable quantitative insight into the transport and metabolism of compounds within a target organism. These metabolic models have long been utilized to generate optimized design strategies for an improved production process. Here, we describe the reconstruction, validation, and application of a genome-scale metabolic model for C. vulgaris UTEX 395, iCZ843. The reconstruction represents the most comprehensive model for any eukaryotic photosynthetic organism to date, based on the genome size and number of genes in the reconstruction. The highly curated model accurately predicts phenotypes under photoautotrophic, heterotrophic, and mixotrophic conditions. The model was validated against experimental data and lays the foundation for model-driven strain design and medium alteration to improve yield. Calculated flux distributions under different trophic conditions show that a number of key pathways are affected by nitrogen starvation conditions, including central carbon metabolism and amino acid, nucleotide, and pigment biosynthetic pathways. Furthermore, model prediction of growth rates under various medium compositions and subsequent experimental validation showed an increased growth rate with the addition of tryptophan and methionine. PMID:27372244

Taxi-Out Time Prediction for Departures at Charlotte Airport Using Machine Learning Techniques

Science.gov (United States)

Lee, Hanbong; Malik, Waqar; Jung, Yoon C.

2016-01-01

Predicting the taxi-out times of departures accurately is important for improving airport efficiency and takeoff time predictability. In this paper, we attempt to apply machine learning techniques to actual traffic data at Charlotte Douglas International Airport for taxi-out time prediction. To find the key factors affecting aircraft taxi times, surface surveillance data is first analyzed. From this data analysis, several variables, including terminal concourse, spot, runway, departure fix and weight class, are selected for taxi time prediction. Then, various machine learning methods such as linear regression, support vector machines, k-nearest neighbors, random forest, and neural networks model are applied to actual flight data. Different traffic flow and weather conditions at Charlotte airport are also taken into account for more accurate prediction. The taxi-out time prediction results show that linear regression and random forest techniques can provide the most accurate prediction in terms of root-mean-square errors. We also discuss the operational complexity and uncertainties that make it difficult to predict the taxi times accurately.

Predictability of the 2012 Great Arctic Cyclone on medium-range timescales

Science.gov (United States)

Yamagami, Akio; Matsueda, Mio; Tanaka, Hiroshi L.

2018-03-01

Arctic Cyclones (ACs) can have a significant impact on the Arctic region. Therefore, the accurate prediction of ACs is important in anticipating their associated environmental and societal costs. This study investigates the predictability of the 2012 Great Arctic Cyclone (AC12) that exhibited a minimum central pressure of 964 hPa on 6 August 2012, using five medium-range ensemble forecasts. We show that the development and position of AC12 were better predicted in forecasts initialized on and after 4 August 2012. In addition, the position of AC12 was more predictable than its development. A comparison of ensemble members, classified by the error in predictability of the development and position of AC12, revealed that an accurate prediction of upper-level fields, particularly temperature, was important for the prediction of this event. The predicted position of AC12 was influenced mainly by the prediction of the polar vortex, whereas the predicted development of AC12 was dependent primarily on the prediction of the merging of upper-level warm cores. Consequently, an accurate prediction of the polar vortex position and the development of the warm core through merging resulted in better prediction of AC12.

A course in theoretical physics

CERN Document Server

Shepherd, P J

2013-01-01

This book is a comprehensive account of five extended modules covering the key branches of twentieth-century theoretical physics, taught by the author over a period of three decades to students on bachelor and master university degree courses in both physics and theoretical physics. The modules cover nonrelativistic quantum mechanics, thermal and statistical physics, many-body theory, classical field theory (including special relativity and electromagnetism), and, finally, relativistic quantum mechanics and gauge theories of quark and lepton interactions, all presented in a single, self-contained volume. In a number of universities, much of the material covered (for example, on Einstein’s general theory of relativity, on the BCS theory of superconductivity, and on the Standard Model, including the theory underlying the prediction of the Higgs boson) is taught in postgraduate courses to beginning PhD students. A distinctive feature of the book is that full, step-by-step mathematical proofs of all essentia...

Microvascular remodelling in preeclampsia: quantifying capillary rarefaction accurately and independently predicts preeclampsia.

Science.gov (United States)

Antonios, Tarek F T; Nama, Vivek; Wang, Duolao; Manyonda, Isaac T

2013-09-01

Preeclampsia is a major cause of maternal and neonatal mortality and morbidity. The incidence of preeclampsia seems to be rising because of increased prevalence of predisposing disorders, such as essential hypertension, diabetes, and obesity, and there is increasing evidence to suggest widespread microcirculatory abnormalities before the onset of preeclampsia. We hypothesized that quantifying capillary rarefaction could be helpful in the clinical prediction of preeclampsia. We measured skin capillary density according to a well-validated protocol at 5 consecutive predetermined visits in 322 consecutive white women, of whom 16 subjects developed preeclampsia. We found that structural capillary rarefaction at 20-24 weeks of gestation yielded a sensitivity of 0.87 with a specificity of 0.50 at the cutoff of 2 capillaries/field with the area under the curve of the receiver operating characteristic value of 0.70, whereas capillary rarefaction at 27-32 weeks of gestation yielded a sensitivity of 0.75 and a higher specificity of 0.77 at the cutoff of 8 capillaries/field with area under the curve of the receiver operating characteristic value of 0.82. Combining capillary rarefaction with uterine artery Doppler pulsatility index increased the sensitivity and specificity of the prediction. Multivariable analysis shows that the odds of preeclampsia are increased in women with previous history of preeclampsia or chronic hypertension and in those with increased uterine artery Doppler pulsatility index, but the most powerful and independent predictor of preeclampsia was capillary rarefaction at 27-32 weeks. Quantifying structural rarefaction of skin capillaries in pregnancy is a potentially useful clinical marker for the prediction of preeclampsia.

Probability-based collaborative filtering model for predicting gene–disease associations

OpenAIRE

Zeng, Xiangxiang; Ding, Ningxiang; Rodríguez-Patón, Alfonso; Zou, Quan

2017-01-01

Background Accurately predicting pathogenic human genes has been challenging in recent research. Considering extensive gene–disease data verified by biological experiments, we can apply computational methods to perform accurate predictions with reduced time and expenses. Methods We propose a probability-based collaborative filtering model (PCFM) to predict pathogenic human genes. Several kinds of data sets, containing data of humans and data of other nonhuman species, are integrated in our mo...

Predicting scholars' scientific impact.

Directory of Open Access Journals (Sweden)

Amin Mazloumian

Full Text Available We tested the underlying assumption that citation counts are reliable predictors of future success, analyzing complete citation data on the careers of ~150,000 scientists. Our results show that i among all citation indicators, the annual citations at the time of prediction is the best predictor of future citations, ii future citations of a scientist's published papers can be predicted accurately (r(2 = 0.80 for a 1-year prediction, P<0.001 but iii future citations of future work are hardly predictable.

Accurate and computationally efficient prediction of thermochemical properties of biomolecules using the generalized connectivity-based hierarchy.

Science.gov (United States)

Sengupta, Arkajyoti; Ramabhadran, Raghunath O; Raghavachari, Krishnan

2014-08-14

In this study we have used the connectivity-based hierarchy (CBH) method to derive accurate heats of formation of a range of biomolecules, 18 amino acids and 10 barbituric acid/uracil derivatives. The hierarchy is based on the connectivity of the different atoms in a large molecule. It results in error-cancellation reaction schemes that are automated, general, and can be readily used for a broad range of organic molecules and biomolecules. Herein, we first locate stable conformational and tautomeric forms of these biomolecules using an accurate level of theory (viz. CCSD(T)/6-311++G(3df,2p)). Subsequently, the heats of formation of the amino acids are evaluated using the CBH-1 and CBH-2 schemes and routinely employed density functionals or wave function-based methods. The calculated heats of formation obtained herein using modest levels of theory and are in very good agreement with those obtained using more expensive W1-F12 and W2-F12 methods on amino acids and G3 results on barbituric acid derivatives. Overall, the present study (a) highlights the small effect of including multiple conformers in determining the heats of formation of biomolecules and (b) in concurrence with previous CBH studies, proves that use of the more effective error-cancelling isoatomic scheme (CBH-2) results in more accurate heats of formation with modestly sized basis sets along with common density functionals or wave function-based methods.

Evaluation of burst pressure prediction models for line pipes

Energy Technology Data Exchange (ETDEWEB)

Zhu, Xian-Kui, E-mail: zhux@battelle.org [Battelle Memorial Institute, 505 King Avenue, Columbus, OH 43201 (United States); Leis, Brian N. [Battelle Memorial Institute, 505 King Avenue, Columbus, OH 43201 (United States)

2012-01-15

Accurate prediction of burst pressure plays a central role in engineering design and integrity assessment of oil and gas pipelines. Theoretical and empirical solutions for such prediction are evaluated in this paper relative to a burst pressure database comprising more than 100 tests covering a variety of pipeline steel grades and pipe sizes. Solutions considered include three based on plasticity theory for the end-capped, thin-walled, defect-free line pipe subjected to internal pressure in terms of the Tresca, von Mises, and ZL (or Zhu-Leis) criteria, one based on a cylindrical instability stress (CIS) concept, and a large group of analytical and empirical models previously evaluated by Law and Bowie (International Journal of Pressure Vessels and Piping, 84, 2007: 487-492). It is found that these models can be categorized into either a Tresca-family or a von Mises-family of solutions, except for those due to Margetson and Zhu-Leis models. The viability of predictions is measured via statistical analyses in terms of a mean error and its standard deviation. Consistent with an independent parallel evaluation using another large database, the Zhu-Leis solution is found best for predicting burst pressure, including consideration of strain hardening effects, while the Tresca strength solutions including Barlow, Maximum shear stress, Turner, and the ASME boiler code provide reasonably good predictions for the class of line-pipe steels with intermediate strain hardening response. - Highlights: Black-Right-Pointing-Pointer This paper evaluates different burst pressure prediction models for line pipes. Black-Right-Pointing-Pointer The existing models are categorized into two major groups of Tresca and von Mises solutions. Black-Right-Pointing-Pointer Prediction quality of each model is assessed statistically using a large full-scale burst test database. Black-Right-Pointing-Pointer The Zhu-Leis solution is identified as the best predictive model.

Evaluation of burst pressure prediction models for line pipes

International Nuclear Information System (INIS)

Zhu, Xian-Kui; Leis, Brian N.

2012-01-01

Accurate prediction of burst pressure plays a central role in engineering design and integrity assessment of oil and gas pipelines. Theoretical and empirical solutions for such prediction are evaluated in this paper relative to a burst pressure database comprising more than 100 tests covering a variety of pipeline steel grades and pipe sizes. Solutions considered include three based on plasticity theory for the end-capped, thin-walled, defect-free line pipe subjected to internal pressure in terms of the Tresca, von Mises, and ZL (or Zhu-Leis) criteria, one based on a cylindrical instability stress (CIS) concept, and a large group of analytical and empirical models previously evaluated by Law and Bowie (International Journal of Pressure Vessels and Piping, 84, 2007: 487–492). It is found that these models can be categorized into either a Tresca-family or a von Mises-family of solutions, except for those due to Margetson and Zhu-Leis models. The viability of predictions is measured via statistical analyses in terms of a mean error and its standard deviation. Consistent with an independent parallel evaluation using another large database, the Zhu-Leis solution is found best for predicting burst pressure, including consideration of strain hardening effects, while the Tresca strength solutions including Barlow, Maximum shear stress, Turner, and the ASME boiler code provide reasonably good predictions for the class of line-pipe steels with intermediate strain hardening response. - Highlights: ► This paper evaluates different burst pressure prediction models for line pipes. ► The existing models are categorized into two major groups of Tresca and von Mises solutions. ► Prediction quality of each model is assessed statistically using a large full-scale burst test database. ► The Zhu-Leis solution is identified as the best predictive model.

Accelerator simulation and theoretical modelling of radiation effects (SMoRE)

CERN Document Server

2018-01-01

This publication summarizes the findings and conclusions of the IAEA coordinated research project (CRP) on accelerator simulation and theoretical modelling of radiation effects, aimed at supporting Member States in the development of advanced radiation-resistant structural materials for implementation in innovative nuclear systems. This aim can be achieved through enhancement of both experimental neutron-emulation capabilities of ion accelerators and improvement of the predictive efficiency of theoretical models and computer codes. This dual approach is challenging but necessary, because outputs of accelerator simulation experiments need adequate theoretical interpretation, and theoretical models and codes need high dose experimental data for their verification. Both ion irradiation investigations and computer modelling have been the specific subjects of the CRP, and the results of these studies are presented in this publication which also includes state-ofthe- art reviews of four major aspects of the project...

Accurate determination of rates from non-uniformly sampled relaxation data

Energy Technology Data Exchange (ETDEWEB)

Stetz, Matthew A.; Wand, A. Joshua, E-mail: wand@upenn.edu [University of Pennsylvania Perelman School of Medicine, Johnson Research Foundation and Department of Biochemistry and Biophysics (United States)

2016-08-15

The application of non-uniform sampling (NUS) to relaxation experiments traditionally used to characterize the fast internal motion of proteins is quantitatively examined. Experimentally acquired Poisson-gap sampled data reconstructed with iterative soft thresholding are compared to regular sequentially sampled (RSS) data. Using ubiquitin as a model system, it is shown that 25 % sampling is sufficient for the determination of quantitatively accurate relaxation rates. When the sampling density is fixed at 25 %, the accuracy of rates is shown to increase sharply with the total number of sampled points until eventually converging near the inherent reproducibility of the experiment. Perhaps contrary to some expectations, it is found that accurate peak height reconstruction is not required for the determination of accurate rates. Instead, inaccuracies in rates arise from inconsistencies in reconstruction across the relaxation series that primarily manifest as a non-linearity in the recovered peak height. This indicates that the performance of an NUS relaxation experiment cannot be predicted from comparison of peak heights using a single RSS reference spectrum. The generality of these findings was assessed using three alternative reconstruction algorithms, eight different relaxation measurements, and three additional proteins that exhibit varying degrees of spectral complexity. From these data, it is revealed that non-linearity in peak height reconstruction across the relaxation series is strongly correlated with errors in NUS-derived relaxation rates. Importantly, it is shown that this correlation can be exploited to reliably predict the performance of an NUS-relaxation experiment by using three or more RSS reference planes from the relaxation series. The RSS reference time points can also serve to provide estimates of the uncertainty of the sampled intensity, which for a typical relaxation times series incurs no penalty in total acquisition time.

Factors Influencing the Predictive Power of Models for Predicting Mortality and/or Heart Failure Hospitalization in Patients With Heart Failure

NARCIS (Netherlands)

Ouwerkerk, Wouter; Voors, Adriaan A.; Zwinderman, Aeilko H.

2014-01-01

The present paper systematically reviews and compares existing prediction models in order to establish the strongest variables, models, and model characteristics in patients with heart failure predicting outcome. To improve decision making accurately predicting mortality and heart-failure

Adaptive learning compressive tracking based on Markov location prediction

Science.gov (United States)

Zhou, Xingyu; Fu, Dongmei; Yang, Tao; Shi, Yanan

2017-03-01

Object tracking is an interdisciplinary research topic in image processing, pattern recognition, and computer vision which has theoretical and practical application value in video surveillance, virtual reality, and automatic navigation. Compressive tracking (CT) has many advantages, such as efficiency and accuracy. However, when there are object occlusion, abrupt motion and blur, similar objects, and scale changing, the CT has the problem of tracking drift. We propose the Markov object location prediction to get the initial position of the object. Then CT is used to locate the object accurately, and the classifier parameter adaptive updating strategy is given based on the confidence map. At the same time according to the object location, extract the scale features, which is able to deal with object scale variations effectively. Experimental results show that the proposed algorithm has better tracking accuracy and robustness than current advanced algorithms and achieves real-time performance.

Theoretical Studies on Photoionization Cross Sections of Solid Gold

International Nuclear Information System (INIS)

Ma Xiaoguang; Sun Weiguo; Cheng Yansong

2005-01-01

Accurate expression for photoabsorption (photoionization) cross sections of high density system proposed recently is used to study the photoionization of solid gold. The results show that the present theoretical photoionization cross sections have good agreement both in structure and in magnitude with the experimental results of gold crystal. The studies also indicate that both the real part ε' and the imaginary part ε'' of the complex dielectric constant ε, and the dielectric influence function of a nonideal system have rich structures in low energy side with a range about 50 eV, and suggest that the influence of particle interactions of surrounding particles with the photoionized particle on the photoionization cross sections can be easily investigated using the dielectric influence function. The electron overlap effects are suggested to be implemented in the future studies to improve the accuracy of theoretical photoionization cross sections of a solid system.

Methods for Efficiently and Accurately Computing Quantum Mechanical Free Energies for Enzyme Catalysis.

Science.gov (United States)

Kearns, F L; Hudson, P S; Boresch, S; Woodcock, H L

2016-01-01

Enzyme activity is inherently linked to free energies of transition states, ligand binding, protonation/deprotonation, etc.; these free energies, and thus enzyme function, can be affected by residue mutations, allosterically induced conformational changes, and much more. Therefore, being able to predict free energies associated with enzymatic processes is critical to understanding and predicting their function. Free energy simulation (FES) has historically been a computational challenge as it requires both the accurate description of inter- and intramolecular interactions and adequate sampling of all relevant conformational degrees of freedom. The hybrid quantum mechanical molecular mechanical (QM/MM) framework is the current tool of choice when accurate computations of macromolecular systems are essential. Unfortunately, robust and efficient approaches that employ the high levels of computational theory needed to accurately describe many reactive processes (ie, ab initio, DFT), while also including explicit solvation effects and accounting for extensive conformational sampling are essentially nonexistent. In this chapter, we will give a brief overview of two recently developed methods that mitigate several major challenges associated with QM/MM FES: the QM non-Boltzmann Bennett's acceptance ratio method and the QM nonequilibrium work method. We will also describe usage of these methods to calculate free energies associated with (1) relative properties and (2) along reaction paths, using simple test cases with relevance to enzymes examples. © 2016 Elsevier Inc. All rights reserved.

Theoretical analysis of hidden photon searches in high-precision experiments

International Nuclear Information System (INIS)

Beranek, Tobias

2014-01-01

Although the Standard Model of particle physics (SM) provides an extremely successful description of the ordinary matter, one knows from astronomical observations that it accounts only for around 5% of the total energy density of the Universe, whereas around 30% are contributed by the dark matter. Motivated by anomalies in cosmic ray observations and by attempts to solve questions of the SM like the (g-2) μ discrepancy, proposed U(1) extensions of the Standard Model gauge group SU(3) x SU(2) x U(1) have raised attention in recent years. In the considered U(1) extensions a new, light messenger particle γ', the hidden photon, couples to the hidden sector as well as to the electromagnetic current of the SM by kinetic mixing. This allows for a search for this particle in laboratory experiments exploring the electromagnetic interaction. Various experimental programs have been started to search for the γ' boson, such as in electron-scattering experiments, which are a versatile tool to explore various physics phenomena. One approach is the dedicated search in fixed-target experiments at modest energies as performed at MAMI or at JLAB. In these experiments the scattering of an electron beam off a hadronic target e→e(A,Z)l + l - is investigated and a search for a very narrow resonance in the invariant mass distribution of the l + l - pair is performed. This requires an accurate understanding of the theoretical basis of the underlying processes. For this purpose it is demonstrated in the first part of this work, in which way the hidden photon can be motivated from existing puzzles encountered at the precision frontier of the SM. The main part of this thesis deals with the analysis of the theoretical framework for electron scattering fixed-target experiments searching for hidden photons. As a first step, the cross section for the bremsstrahlung emission of hidden photons in such experiments is studied. Based on these results, the applicability of the Weizsaecker

Accurate expansion of cylindrical paraxial waves for its straightforward implementation in electromagnetic scattering

International Nuclear Information System (INIS)

Naserpour, Mahin; Zapata-Rodríguez, Carlos J.

2018-01-01

Highlights: • Paraxial beams are represented in a series expansion in terms of Bessel wave functions. • The coefficients of the series expansion can be analytically determined by using the pattern in the focal plane. • In particular, Gaussian beams and apertured wave fields have been critically examined. • This representation of the wave field is adequate for scattering problems with shaped beams. - Abstract: The evaluation of vector wave fields can be accurately performed by means of diffraction integrals, differential equations and also series expansions. In this paper, a Bessel series expansion which basis relies on the exact solution of the Helmholtz equation in cylindrical coordinates is theoretically developed for the straightforward yet accurate description of low-numerical-aperture focal waves. The validity of this approach is confirmed by explicit application to Gaussian beams and apertured focused fields in the paraxial regime. Finally we discuss how our procedure can be favorably implemented in scattering problems.

The role of surface topography in predicting scattering at grazing incidence from optical surfaces

International Nuclear Information System (INIS)

Rehn, V.; Jones, V.O.; Elson, J.M.; Bennett, J.M.

1980-01-01

Monochromator design and the design of optical experiments at XUV and X-ray wavelengths are frequently limited by scattering from optical components, yet theoretical treatments are few and untested experimentally. This is partly due to the failure of scattering models used in the visible and near UV when the wavelength becomes comparable to, or smaller than, the topographic features on the surface, and partly it is due to the difficulty in measuring the topography on the required size scale. We briefly review the theoretical problems and prospects for accurately predicting both the magnitude and angular distribution of scattering at grazing incidence from optical surfaces. Experimental methods for determining and representing the surface topography are also reviewed, together with their limitations and ranges of applicability. Finally, the first results of our experiments, conducted recently at the Stanford Synchrotron Radiation Laboratory on the angular distribution of scattering by surfaces of known topography are presented and discussed, along with their potential implications for the theory of scattering, and for XUV and X-ray optical components. (orig.)

Within tree variation of lignin, extractives, and microfibril angle coupled with the theoretical and near infrared modeling of microfibril angle

Science.gov (United States)

Brian K. Via; chi L. So; Leslie H. Groom; Todd F. Shupe; michael Stine; Jan. Wikaira

2007-01-01

A theoretical model was built predicting the relationship between microfibril angle and lignin content at the Angstrom (A) level. Both theoretical and statistical examination of experimental data supports a square root transformation of lignin to predict microfibril angle. The experimental material used came from 10 longleaf pine (Pinus palustris)...

Are predictive equations for estimating resting energy expenditure accurate in Asian Indian male weightlifters?

Directory of Open Access Journals (Sweden)

Mini Joseph

2017-01-01

Full Text Available Background: The accuracy of existing predictive equations to determine the resting energy expenditure (REE of professional weightlifters remains scarcely studied. Our study aimed at assessing the REE of male Asian Indian weightlifters with indirect calorimetry and to compare the measured REE (mREE with published equations. A new equation using potential anthropometric variables to predict REE was also evaluated. Materials and Methods: REE was measured on 30 male professional weightlifters aged between 17 and 28 years using indirect calorimetry and compared with the eight formulas predicted by Harris–Benedicts, Mifflin-St. Jeor, FAO/WHO/UNU, ICMR, Cunninghams, Owen, Katch-McArdle, and Nelson. Pearson correlation coefficient, intraclass correlation coefficient, and multiple linear regression analysis were carried out to study the agreement between the different methods, association with anthropometric variables, and to formulate a new prediction equation for this population. Results: Pearson correlation coefficients between mREE and the anthropometric variables showed positive significance with suprailiac skinfold thickness, lean body mass (LBM, waist circumference, hip circumference, bone mineral mass, and body mass. All eight predictive equations underestimated the REE of the weightlifters when compared with the mREE. The highest mean difference was 636 kcal/day (Owen, 1986 and the lowest difference was 375 kcal/day (Cunninghams, 1980. Multiple linear regression done stepwise showed that LBM was the only significant determinant of REE in this group of sportspersons. A new equation using LBM as the independent variable for calculating REE was computed. REE for weightlifters = −164.065 + 0.039 (LBM (confidence interval −1122.984, 794.854]. This new equation reduced the mean difference with mREE by 2.36 + 369.15 kcal/day (standard error = 67.40. Conclusion: The significant finding of this study was that all the prediction equations

Predicting epidemic risk from past temporal contact data.

Directory of Open Access Journals (Sweden)

Eugenio Valdano

2015-03-01

Full Text Available Understanding how epidemics spread in a system is a crucial step to prevent and control outbreaks, with broad implications on the system's functioning, health, and associated costs. This can be achieved by identifying the elements at higher risk of infection and implementing targeted surveillance and control measures. One important ingredient to consider is the pattern of disease-transmission contacts among the elements, however lack of data or delays in providing updated records may hinder its use, especially for time-varying patterns. Here we explore to what extent it is possible to use past temporal data of a system's pattern of contacts to predict the risk of infection of its elements during an emerging outbreak, in absence of updated data. We focus on two real-world temporal systems; a livestock displacements trade network among animal holdings, and a network of sexual encounters in high-end prostitution. We define the node's loyalty as a local measure of its tendency to maintain contacts with the same elements over time, and uncover important non-trivial correlations with the node's epidemic risk. We show that a risk assessment analysis incorporating this knowledge and based on past structural and temporal pattern properties provides accurate predictions for both systems. Its generalizability is tested by introducing a theoretical model for generating synthetic temporal networks. High accuracy of our predictions is recovered across different settings, while the amount of possible predictions is system-specific. The proposed method can provide crucial information for the setup of targeted intervention strategies.

Loss of life expectancy derived from a standardized mortality ratio in Denmark, Finland, Norway and Sweden.

Science.gov (United States)

Skriver, Mette Vinther; Væth, Michael; Støvring, Henrik

2018-01-01

The standardized mortality ratio (SMR) is a widely used measure. A recent methodological study provided an accurate approximate relationship between an SMR and difference in lifetime expectancies. This study examines the usefulness of the theoretical relationship, when comparing historic mortality data in four Scandinavian populations. For Denmark, Finland, Norway and Sweden, data on mortality every fifth year in the period 1950 to 2010 were obtained. Using 1980 as the reference year, SMRs and difference in life expectancy were calculated. The assumptions behind the theoretical relationship were examined graphically. The theoretical relationship predicts a linear association with a slope, [Formula: see text], between log(SMR) and difference in life expectancies, and the theoretical prediction and calculated differences in lifetime expectancies were compared. We examined the linear association both for life expectancy at birth and at age 30. All analyses were done for females, males and the total population. The approximate relationship provided accurate predictions of actual differences in lifetime expectancies. The accuracy of the predictions was better when age was restricted to above 30, and improved if the changes in mortality rate were close to a proportional change. Slopes of the linear relationship were generally around 9 for females and 10 for males. The theoretically derived relationship between SMR and difference in life expectancies provides an accurate prediction for comparing populations with approximately proportional differences in mortality, and was relatively robust. The relationship may provide a useful prediction of differences in lifetime expectancies, which can be more readily communicated and understood.

Prediction degradation trend of nuclear equipment based on GM (1, 1)-Markov chain

International Nuclear Information System (INIS)

Zhang Liming; Zhao Xinwen; Cai Qi; Wu Guangjiang

2010-01-01

The degradation trend prediction results are important references for nuclear equipment in-service inspection and maintenance plan. But it is difficult to predict the nuclear equipment degradation trend accurately by the traditional statistical probability due to the small samples, lack of degradation data and the wavy degradation locus. Therefore, a method of equipment degradation trend prediction based on GM (1, l)-Markov chain was proposed in this paper. The method which makes use of the advantages of both GM (1, 1) method and Markov chain could improve the prediction precision of nuclear equipment degradation trend. The paper collected degradation data as samples and accurately predicted the degradation trend of canned motor pump. Compared with the prediction results by GM (1, 1) method, the prediction precision by GM (1, l)-Markov chain is more accurate. (authors)

Daily FOUR score assessment provides accurate prognosis of long-term outcome in out-of-hospital cardiac arrest.

Science.gov (United States)

Weiss, N; Venot, M; Verdonk, F; Chardon, A; Le Guennec, L; Llerena, M C; Raimbourg, Q; Taldir, G; Luque, Y; Fagon, J-Y; Guerot, E; Diehl, J-L

2015-05-01

The accurate prediction of outcome after out-of-hospital cardiac arrest (OHCA) is of major importance. The recently described Full Outline of UnResponsiveness (FOUR) is well adapted to mechanically ventilated patients and does not depend on verbal response. To evaluate the ability of FOUR assessed by intensivists to accurately predict outcome in OHCA. We prospectively identified patients admitted for OHCA with a Glasgow Coma Scale below 8. Neurological assessment was performed daily. Outcome was evaluated at 6 months using Glasgow-Pittsburgh Cerebral Performance Categories (GP-CPC). Eighty-five patients were included. At 6 months, 19 patients (22%) had a favorable outcome, GP-CPC 1-2, and 66 (78%) had an unfavorable outcome, GP-CPC 3-5. Compared to both brainstem responses at day 3 and evolution of Glasgow Coma Scale, evolution of FOUR score over the three first days was able to predict unfavorable outcome more precisely. Thus, absence of improvement or worsening from day 1 to day 3 of FOUR had 0.88 (0.79-0.97) specificity, 0.71 (0.66-0.76) sensitivity, 0.94 (0.84-1.00) PPV and 0.54 (0.49-0.59) NPV to predict unfavorable outcome. Similarly, the brainstem response of FOUR score at 0 evaluated at day 3 had 0.94 (0.89-0.99) specificity, 0.60 (0.50-0.70) sensitivity, 0.96 (0.92-1.00) PPV and 0.47 (0.37-0.57) NPV to predict unfavorable outcome. The absence of improvement or worsening from day 1 to day 3 of FOUR evaluated by intensivists provides an accurate prognosis of poor neurological outcome in OHCA. Copyright © 2015 Elsevier Masson SAS. All rights reserved.

Theoretical and Experimental Spectroscopic Analysis of Cyano-Substituted Styrylpyridine Compounds

Directory of Open Access Journals (Sweden)

Jorge Lopez-Cruz

2013-02-01

Full Text Available A combined theoretical and experimental study on the structure, infrared, UV-Vis and 1H NMR data of trans-2-(m-cyanostyrylpyridine, trans-2-[3-methyl-(m-cyanostyryl]pyridine and trans-4-(m-cyanostyrylpyridine is presented. The synthesis was carried out with an efficient Knoevenagel condensation using green chemistry conditions. Theoretical geometry optimizations and their IR spectra were carried out using the Density Functional Theory (DFT in both gas and solution phases. For theoretical UV-Vis and 1H NMR spectra, the Time-Dependent DFT (TD-DFT and the Gauge-Including Atomic Orbital (GIAO methods were used, respectively. The theoretical characterization matched the experimental measurements, showing a good correlation. The effect of cyano- and methyl- substituents, as well as of the N-atom position in the pyridine ring on the UV-Vis, IR and NMR spectra, was evaluated. The UV-Vis results showed no significant effect due to electron-withdrawing cyano- and electron-donating methyl-substituents. The N-atom position, however, caused a slight change in the maximum absorption wavelengths. The IR normal modes were assigned for the cyano- and methyl-groups. 1H NMR spectra showed the typical doublet signals due to protons in the trans position of a double bond. The theoretical characterization was visibly useful to assign accurately the signals in IR and 1H NMR spectra, as well as to identify the most probable conformation that could be present in the formation of the styrylpyridine-like compounds.

The FLUKA code: An accurate simulation tool for particle therapy

CERN Document Server

Battistoni, Giuseppe; Böhlen, Till T; Cerutti, Francesco; Chin, Mary Pik Wai; Dos Santos Augusto, Ricardo M; Ferrari, Alfredo; Garcia Ortega, Pablo; Kozlowska, Wioletta S; Magro, Giuseppe; Mairani, Andrea; Parodi, Katia; Sala, Paola R; Schoofs, Philippe; Tessonnier, Thomas; Vlachoudis, Vasilis

2016-01-01

Monte Carlo (MC) codes are increasingly spreading in the hadrontherapy community due to their detailed description of radiation transport and interaction with matter. The suitability of a MC code for application to hadrontherapy demands accurate and reliable physical models capable of handling all components of the expected radiation field. This becomes extremely important for correctly performing not only physical but also biologically-based dose calculations, especially in cases where ions heavier than protons are involved. In addition, accurate prediction of emerging secondary radiation is of utmost importance in innovative areas of research aiming at in-vivo treatment verification. This contribution will address the recent developments of the FLUKA MC code and its practical applications in this field. Refinements of the FLUKA nuclear models in the therapeutic energy interval lead to an improved description of the mixed radiation field as shown in the presented benchmarks against experimental data with bot...

An accurate reactive power control study in virtual flux droop control

Science.gov (United States)

Wang, Aimeng; Zhang, Jia

2017-12-01

This paper investigates the problem of reactive power sharing based on virtual flux droop method. Firstly, flux droop control method is derived, where complicated multiple feedback loops and parameter regulation are avoided. Then, the reasons for inaccurate reactive power sharing are theoretically analyzed. Further, a novel reactive power control scheme is proposed which consists of three parts: compensation control, voltage recovery control and flux droop control. Finally, the proposed reactive power control strategy is verified in a simplified microgrid model with two parallel DGs. The simulation results show that the proposed control scheme can achieve accurate reactive power sharing and zero deviation of voltage. Meanwhile, it has some advantages of simple control and excellent dynamic and static performance.

Experimental-theoretical analysis of laminar internal forced convection with nanofluids

Energy Technology Data Exchange (ETDEWEB)

Cerqueira, Ivana G.; Cotta, Renato M. [Lab. of Transmission and Technology of Heat-LTTC. Mechanical Eng. Dept. - POLI and COPPE/UFRJ, Rio de Janeiro, RJ (Brazil)], E-mail: cotta@mecanica.coppe.ufrj.br; Mota, Carlos Alberto A. [Conselho Nacional de Pesquisas - CNPq, Brasilia, DF (Brazil)], e-mail: carlosal@cnpq.br; Nunes, Jeziel S. [INPI, Rio de Janeiro, RJ (Brazil)], e-mail: jeziel@inpi.gov.br

2010-07-01

This work reports fundamental experimental-theoretical research related to heat transfer enhancement in laminar channel flow with nanofluids, which are essentially modifications of the base fluid with the dispersion of metal oxide nanoparticles. The theoretical work was performed by making use of mixed symbolic-numerical computation (Mathematica 7.0 platform) and a hybrid numerical-analytical methodology (Generalized Integral Transform Technique - GITT) in accurately handling the governing partial differential equations for the heat and fluid flow problem formulation with temperature dependency in all the thermophysical properties. Experimental work was also undertaken based on a thermohydraulic circuit built for this purpose, and sample results are presented to verify the proposed model. The aim is to illustrate detailed modeling and robust simulation attempting to reach an explanation of the controversial heat transfer enhancement observed in laminar forced convection with nanofluids. (author)

Accurate electrostatic and van der Waals pull-in prediction for fully clamped nano/micro-beams using linear universal graphs of pull-in instability

Science.gov (United States)

Tahani, Masoud; Askari, Amir R.

2014-09-01

In spite of the fact that pull-in instability of electrically actuated nano/micro-beams has been investigated by many researchers to date, no explicit formula has been presented yet which can predict pull-in voltage based on a geometrically non-linear and distributed parameter model. The objective of present paper is to introduce a simple and accurate formula to predict this value for a fully clamped electrostatically actuated nano/micro-beam. To this end, a non-linear Euler-Bernoulli beam model is employed, which accounts for the axial residual stress, geometric non-linearity of mid-plane stretching, distributed electrostatic force and the van der Waals (vdW) attraction. The non-linear boundary value governing equation of equilibrium is non-dimensionalized and solved iteratively through single-term Galerkin based reduced order model (ROM). The solutions are validated thorough direct comparison with experimental and other existing results reported in previous studies. Pull-in instability under electrical and vdW loads are also investigated using universal graphs. Based on the results of these graphs, non-dimensional pull-in and vdW parameters, which are defined in the text, vary linearly versus the other dimensionless parameters of the problem. Using this fact, some linear equations are presented to predict pull-in voltage, the maximum allowable length, the so-called detachment length, and the minimum allowable gap for a nano/micro-system. These linear equations are also reduced to a couple of universal pull-in formulas for systems with small initial gap. The accuracy of the universal pull-in formulas are also validated by comparing its results with available experimental and some previous geometric linear and closed-form findings published in the literature.

Theoretical models of neutron emission in fission

International Nuclear Information System (INIS)

Madland, D.G.

1992-01-01

A brief survey of theoretical representations of two of the observables in neutron emission in fission is given, namely, the prompt fission neutron spectrum N(E) and the average prompt neutron multiplicity bar v p . Early representations of the two observables are presented and their deficiencies are discussed. This is followed by summaries and examples of recent theoretical models for the calculation of these quantities. Emphasis is placed upon the predictability and accuracy of the new models. In particular, the dependencies of N(E) and bar v p upon the fissioning nucleus and its excitation energy are treated. Recent work in the calculation of the prompt fission neutron spectrum matrix N(E,E n ), where E n is the energy of the neutron inducing fission, is then discussed. Concluding remarks address the current status of our ability to calculate these observables with confidence, the direction of future theoretical efforts, and limititations to current and future calculations. Finally, recommendations are presented as to which model should be used currently and which model should be pursued in future efforts

Predictive model accuracy in estimating last Δ9-tetrahydrocannabinol (THC) intake from plasma and whole blood cannabinoid concentrations in chronic, daily cannabis smokers administered subchronic oral THC.

Science.gov (United States)

Karschner, Erin L; Schwope, David M; Schwilke, Eugene W; Goodwin, Robert S; Kelly, Deanna L; Gorelick, David A; Huestis, Marilyn A

2012-10-01

Determining time since last cannabis/Δ9-tetrahydrocannabinol (THC) exposure is important in clinical, workplace, and forensic settings. Mathematical models calculating time of last exposure from whole blood concentrations typically employ a theoretical 0.5 whole blood-to-plasma (WB/P) ratio. No studies previously evaluated predictive models utilizing empirically-derived WB/P ratios, or whole blood cannabinoid pharmacokinetics after subchronic THC dosing. Ten male chronic, daily cannabis smokers received escalating around-the-clock oral THC (40-120 mg daily) for 8 days. Cannabinoids were quantified in whole blood and plasma by two-dimensional gas chromatography-mass spectrometry. Maximum whole blood THC occurred 3.0 h after the first oral THC dose and 103.5h (4.3 days) during multiple THC dosing. Median WB/P ratios were THC 0.63 (n=196), 11-hydroxy-THC 0.60 (n=189), and 11-nor-9-carboxy-THC (THCCOOH) 0.55 (n=200). Predictive models utilizing these WB/P ratios accurately estimated last cannabis exposure in 96% and 100% of specimens collected within 1-5h after a single oral THC dose and throughout multiple dosing, respectively. Models were only 60% and 12.5% accurate 12.5 and 22.5h after the last THC dose, respectively. Predictive models estimating time since last cannabis intake from whole blood and plasma cannabinoid concentrations were inaccurate during abstinence, but highly accurate during active THC dosing. THC redistribution from large cannabinoid body stores and high circulating THCCOOH concentrations create different pharmacokinetic profiles than those in less than daily cannabis smokers that were used to derive the models. Thus, the models do not accurately predict time of last THC intake in individuals consuming THC daily. Published by Elsevier Ireland Ltd.