WorldWideScience

Sample records for temperature unfolding simulations

  1. Investigating the structural origin of trpzip2 temperature dependent unfolding fluorescence line shape based on a Markov state model simulation.

    Science.gov (United States)

    Song, Jian; Gao, Fang; Cui, Raymond Z; Shuang, Feng; Liang, Wanzhen; Huang, Xuhui; Zhuang, Wei

    2012-10-25

    Vibrationally resolved fluorescence spectra of the β-hairpin trpzip2 peptide at two temperatures as well as during a T-jump unfolding process are simulated on the basis of a combination of Markov state models and quantum chemistry schemes. The broad asymmetric spectral line shape feature is reproduced by considering the exciton-phonon couplings. The temperature dependent red shift observed in the experiment has been attributed to the state population changes of specific chromophores. Through further theoretical study, it is found that both the environment's electric field and the chromophores' geometry distortions are responsible for tryptophan fluorescence shift.

  2. High-Temperature unfolding of a trp-Cage mini-protein: a molecular dynamics simulation study

    Directory of Open Access Journals (Sweden)

    Seshasayee Aswin Sai Narain

    2005-03-01

    Full Text Available Abstract Background Trp cage is a recently-constructed fast-folding miniprotein. It consists of a short helix, a 3,10 helix and a C-terminal poly-proline that packs against a Trp in the alpha helix. It is known to fold within 4 ns. Results High-temperature unfolding molecular dynamics simulations of the Trp cage miniprotein have been carried out in explicit water using the OPLS-AA force-field incorporated in the program GROMACS. The radius of gyration (Rg and Root Mean Square Deviation (RMSD have been used as order parameters to follow the unfolding process. Distributions of Rg were used to identify ensembles. Conclusion Three ensembles could be identified. While the native-state ensemble shows an Rg distribution that is slightly skewed, the second ensemble, which is presumably the Transition State Ensemble (TSE, shows an excellent fit. The denatured ensemble shows large fluctuations, but a Gaussian curve could be fitted. This means that the unfolding process is two-state. Representative structures from each of these ensembles are presented here.

  3. Towards data warehousing and mining of protein unfolding simulation data.

    Science.gov (United States)

    Berrar, Daniel; Stahl, Frederic; Silva, Candida; Rodrigues, J Rui; Brito, Rui M M; Dubitzky, Werner

    2005-10-01

    The prediction of protein structure and the precise understanding of protein folding and unfolding processes remains one of the greatest challenges in structural biology and bioinformatics. Computer simulations based on molecular dynamics (MD) are at the forefront of the effort to gain a deeper understanding of these complex processes. Currently, these MD simulations are usually on the order of tens of nanoseconds, generate a large amount of conformational data and are computationally expensive. More and more groups run such simulations and generate a myriad of data, which raises new challenges in managing and analyzing these data. Because the vast range of proteins researchers want to study and simulate, the computational effort needed to generate data, the large data volumes involved, and the different types of analyses scientists need to perform, it is desirable to provide a public repository allowing researchers to pool and share protein unfolding data. To adequately organize, manage, and analyze the data generated by unfolding simulation studies, we designed a data warehouse system that is embedded in a grid environment to facilitate the seamless sharing of available computer resources and thus enable many groups to share complex molecular dynamics simulations on a more regular basis. To gain insight into the conformational fluctuations and stability of the monomeric forms of the amyloidogenic protein transthyretin (TTR), molecular dynamics unfolding simulations of the monomer of human TTR have been conducted. Trajectory data and meta-data of the wild-type (WT) protein and the highly amyloidogenic variant L55P-TTR represent the test case for the data warehouse. Web and grid services, especially pre-defined data mining services that can run on or 'near' the data repository of the data warehouse, are likely to play a pivotal role in the analysis of molecular dynamics unfolding data.

  4. Microsecond simulations of the folding/unfolding thermodynamics of the Trp-cage mini protein

    Science.gov (United States)

    Day, Ryan; Paschek, Dietmar; Garcia, Angel E.

    2012-01-01

    We study the unbiased folding/unfolding thermodynamics of the Trp-cage miniprotein using detailed molecular dynamics simulations of an all-atom model of the protein in explicit solvent, using the Amberff99SB force field. Replica-exchange molecular dynamics (REMD) simulations are used to sample the protein ensembles over a broad range of temperatures covering the folded and unfolded states, and at two densities. The obtained ensembles are shown to reach equilibrium in the 1 μs per replica timescale. The total simulation time employed in the calculations exceeds 100 μs. Ensemble averages of the fraction folded, pressure, and energy differences between the folded and unfolded states as a function of temperature are used to model the free energy of the folding transition, ΔG(P,T), over the whole region of temperature and pressures sampled in the simulations. The ΔG(P,T) diagram describes an ellipse over the range of temperatures and pressures sampled, predicting that the system can undergo pressure induced unfolding and cold denaturation at low temperatures and high pressures, and unfolding at low pressures and high temperatures. The calculated free energy function exhibits remarkably good agreement with the experimental folding transition temperature (Tf = 321 K), free energy and specific heat changes. However, changes in enthalpy and entropy are significantly different than the experimental values. We speculate that these differences may be due to the simplicity of the semi-empirical force field used in the simulations and that more elaborate force fields may be required to describe appropriately the thermodynamics of proteins. PMID:20408169

  5. Microscopic dynamics of water around unfolded structures of barstar at room temperature

    Energy Technology Data Exchange (ETDEWEB)

    Pal, Somedatta; Chakraborty, Kaushik; Khatua, Prabir; Bandyopadhyay, Sanjoy, E-mail: sanjoy@chem.iitkgp.ernet.in [Molecular Modeling Laboratory, Department of Chemistry, Indian Institute of Technology, Kharagpur 721302 (India)

    2015-02-07

    The breaking of the native structure of a protein and its influences on the dynamic response of the surrounding solvent is an important issue in protein folding. In this work, we have carried out atomistic molecular dynamics simulations to unfold the protein barstar at two different temperatures (400 K and 450 K). The two unfolded forms obtained at such high temperatures are further studied at room temperature to explore the effects of nonuniform unfolding of the protein secondary structures along two different pathways on the microscopic dynamical properties of the surface water molecules. It is demonstrated that though the structural transition of the protein in general results in less restricted water motions around its segments, but there are evidences of formation of new conformational motifs upon unfolding with increasingly confined environment around them, thereby resulting in further restricted water mobility in their hydration layers. Moreover, it is noticed that the effects of nonuniform unfolding of the protein segments on the relaxation times of the protein–water (PW) and the water–water (WW) hydrogen bonds are correlated with hindered hydration water motions. However, the kinetics of breaking and reformation of such hydrogen bonds are found to be influenced differently at the interface. It is observed that while the effects of unfolding on the PW hydrogen bond kinetics seem to be minimum, but the kinetics involving the WW hydrogen bonds around the protein segments exhibit noticeably heterogeneous characteristics. We believe that this is an important observation, which can provide valuable insights on the origin of heterogeneous influence of unfolding of a protein on the microscopic properties of its hydration water.

  6. Unfolding Simulations of Holomyoglobin from Four Mammals: Identification of Intermediates and β-Sheet Formation from Partially Unfolded States

    DEFF Research Database (Denmark)

    Dasmeh, Pouria; Kepp, Kasper Planeta

    2013-01-01

    simulations of holoMb and the first comparative study of unfolding of protein orthologs from different species (sperm whale, pig, horse, and harbor seal). We also provide new interpretations of experimental mean molecular ellipticities of myoglobin intermediates, notably correcting for random coil and number...... of helices in intermediates. The simulated holoproteins at 310 K displayed structures and dynamics in agreement with crystal structures (Rg ,1.48–1.51 nm, helicity ,75%). At 400 K, heme was not lost, but some helix loss was observed in pig and horse, suggesting that these helices are less stable......Myoglobin (Mb) is a centrally important, widely studied mammalian protein. While much work has investigated multi-step unfolding of apoMb using acid or denaturant, holomyoglobin unfolding is poorly understood despite its biological relevance. We present here the first systematic unfolding...

  7. Development of isothermal-isobaric replica-permutation method for molecular dynamics and Monte Carlo simulations and its application to reveal temperature and pressure dependence of folded, misfolded, and unfolded states of chignolin

    Science.gov (United States)

    Yamauchi, Masataka; Okumura, Hisashi

    2017-11-01

    We developed a two-dimensional replica-permutation molecular dynamics method in the isothermal-isobaric ensemble. The replica-permutation method is a better alternative to the replica-exchange method. It was originally developed in the canonical ensemble. This method employs the Suwa-Todo algorithm, instead of the Metropolis algorithm, to perform permutations of temperatures and pressures among more than two replicas so that the rejection ratio can be minimized. We showed that the isothermal-isobaric replica-permutation method performs better sampling efficiency than the isothermal-isobaric replica-exchange method and infinite swapping method. We applied this method to a β-hairpin mini protein, chignolin. In this simulation, we observed not only the folded state but also the misfolded state. We calculated the temperature and pressure dependence of the fractions on the folded, misfolded, and unfolded states. Differences in partial molar enthalpy, internal energy, entropy, partial molar volume, and heat capacity were also determined and agreed well with experimental data. We observed a new phenomenon that misfolded chignolin becomes more stable under high-pressure conditions. We also revealed this mechanism of the stability as follows: TYR2 and TRP9 side chains cover the hydrogen bonds that form a β-hairpin structure. The hydrogen bonds are protected from the water molecules that approach the protein as the pressure increases.

  8. Experimental parameterization of an energy function for the simulation of unfolded proteins

    DEFF Research Database (Denmark)

    Norgaard, A.B.; Ferkinghoff-Borg, Jesper; Lindorff-Larsen, K.

    2008-01-01

    The determination of conformational preferences in unfolded and disordered proteins is an important challenge in structural biology. We here describe an algorithm to optimize energy functions for the simulation of unfolded proteins. The procedure is based on the maximum likelihood principle and e...... and can be applied to a range of experimental data and energy functions including the force fields used in molecular dynamics simulations.......The determination of conformational preferences in unfolded and disordered proteins is an important challenge in structural biology. We here describe an algorithm to optimize energy functions for the simulation of unfolded proteins. The procedure is based on the maximum likelihood principle...

  9. Time-dependent, x-ray spectral unfolds and brightness temperatures for intense Li+ ion beam-driven hohlraums

    International Nuclear Information System (INIS)

    Fehl, D.L.; Chandler, G.A.; Biggs, F.; Dukart, R.J.; Moats, A.R.; Leeper, R.J.

    1996-01-01

    X-ray-producing hohlraums are being studied as indirect drives for Inertial Confinement Fusion targets. In a 1994 target series on the PBFAII accelerator, cylindrical hohlraum targets were heated by an intense Li + ion beam and viewed by an array of 13 time-resolved, filtered x-ray detectors (XRDs). The UFO unfold code and its suite of auxiliary functions were used extensively in obtaining time- resolved x-ray spectra and radiation temperatures from this diagnostic. UFO was also used to obtain fitted response functions from calibration data, to simulate data from blackbody x-ray spectra of interest, to determine the suitability of various unfolding parameters (e.g., energy domain, energy partition, smoothing conditions, and basis functions), to interpolate the XRD signal traces, and to unfold experimental data. The simulation capabilities of the code were useful in understanding an anomalous feature in the unfolded spectra at low photon energies (≤ 100 eV). Uncertainties in the differential and energy-integrated unfolded spectra were estimated from uncertainties in the data. The time-history of the radiation temperature agreed well with independent calculations of the wall temperature in the hohlraum

  10. Time-dependent, x-ray spectral unfolds and brightness temperatures for intense Li+ ion beam-driven hohlraums

    International Nuclear Information System (INIS)

    Fehl, D.L.; Chandler, G.A.; Biggs, F.; Dukart, R.J.; Moats, A.R.; Leeper, R.J.

    1997-01-01

    X-ray-producing hohlraums are being studied as indirect drives for inertial confinement fusion targets. In a 1994 target series on the PBFAII accelerator, cylindrical hohlraum targets were heated by an intense Li + ion beam and viewed by an array of 13 time-resolved, filtered x-ray detectors (XRDs). The unfold operator (UFO) code and its suite of auxiliary functions were used extensively in obtaining time-resolved x-ray spectra and radiation temperatures from this diagnostic. The UFO was also used to obtain fitted response functions from calibration data, to simulate data from blackbody x-ray spectra of interest, to determine the suitability of various unfolding parameters (e.g., energy domain, energy partition, smoothing conditions, and basis functions), to interpolate the XRD signal traces, and to unfold experimental data. The simulation capabilities of the code were useful in understanding an anomalous feature in the unfolded spectra at low photon energies (≤100 eV). Uncertainties in the differential and energy-integrated unfolded spectra were estimated from uncertainties in the data. The time endash history of the radiation temperature agreed well with independent calculations of the wall temperature in the hohlraum. copyright 1997 American Institute of Physics

  11. Thermal- and urea-induced unfolding processes of glutathione S-transferase by molecular dynamics simulation.

    Science.gov (United States)

    Li, Jiahuang; Chen, Yuan; Yang, Jie; Hua, Zichun

    2015-05-01

    The Schistosoma juponicum 26 kDa glutathione S-transferase (sj26GST) consists of the N-terminal domain (N-domain), containing three alpha-helices (named H1-H3) and four anti-parallel beta-strands (S1-S4), and the C-terminal domain (C-domain), comprising five alpha-helices (named H4-H8). In present work, molecular dynamics simulations and fluorescence spectroscopic were used to gain insights into the unfolding process of sj26GST. The molecular dynamics simulations on sj26GST subunit both in water and in 8 M urea were carried out at 300 K, 400 K and 500 K, respectively. Spectroscopic measurements were employed to monitor structural changes. Molecular dynamics simulations of sj26GST subunit induced by urea and temperature showed that the initial unfolding step of sj26GST both in water and urea occurred on N-domain, involving the disruption of helices H2, H3 and strands S3 and S4, whereas H6 was the last region exposed to solution and was the last helix to unfold. Moreover, simulations analyses combining with fluorescence and circular dichroism spectra indicated that N-domain could not fold independent, suggesting that correct folding of N-domain depended on its interactions with C-domain. We further proposed that the folding of GSTs could begin with the hydrophobic collapse of C-domain whose H4, H5, H6 and H7 could move close to each other and form a hydrophobic core, especially H6 wrapped in the hydrophobic center and beginning spontaneous formation of the helix. S3, S4, H3, and H2 could form in the wake of the interaction between C-domain and N-domain. The paper can offer insights into the molecular mechanism of GSTs unfolding. © 2014 Wiley Periodicals, Inc.

  12. TFE-induced local unfolding and fibrillation of SOD1: bridging the experiment and simulation studies.

    Science.gov (United States)

    Kumar, Vijay; Prakash, Amresh; Pandey, Preeti; Lynn, Andrew M; Hassan, Md Imtaiyaz

    2018-05-18

    Misfolding and aggregation of Cu, Zn Superoxide dismutase (SOD1) is involved in the neurodegenerative disease, amyotrophic lateral sclerosis. Many studies have shown that metal-depleted, monomeric form of SOD1 displays substantial local unfolding dynamics and is the precursor for aggregation. Here, we have studied the structure and dynamics of different apo monomeric SOD1 variants associated with unfolding and aggregation in aqueous trifluoroethanol (TFE) through experiments and simulation. TFE induces partially unfolded β-sheet-rich extended conformations in these SOD1 variants, which subsequently develops aggregates with fibril-like characteristics. Fibrillation was achieved more easily in disulfide-reduced monomeric SOD1 when compared with wild-type and mutant monomeric SOD1. At higher concentrations of TFE, a native-like structure with the increase in α-helical content was observed. The molecular dynamics simulation results illustrate distinct structural dynamics for different regions of SOD1 variants and show uniform local unfolding of β-strands. The strands protected by the zinc-binding and electrostatic loops were found to unfold first in 20% (v/v) TFE, leading to a partial unfolding of β-strands 4, 5, and 6 which are prone to aggregation. Our results thus shed light on the role of local unfolding and conformational dynamics in SOD1 misfolding and aggregation. © 2018 The Author(s). Published by Portland Press Limited on behalf of the Biochemical Society.

  13. Dynamic coarse-graining fills the gap between atomistic simulations and experimental investigations of mechanical unfolding

    Science.gov (United States)

    Knoch, Fabian; Schäfer, Ken; Diezemann, Gregor; Speck, Thomas

    2018-01-01

    We present a dynamic coarse-graining technique that allows one to simulate the mechanical unfolding of biomolecules or molecular complexes on experimentally relevant time scales. It is based on Markov state models (MSMs), which we construct from molecular dynamics simulations using the pulling coordinate as an order parameter. We obtain a sequence of MSMs as a function of the discretized pulling coordinate, and the pulling process is modeled by switching among the MSMs according to the protocol applied to unfold the complex. This way we cover seven orders of magnitude in pulling speed. In the region of rapid pulling, we additionally perform steered molecular dynamics simulations and find excellent agreement between the results of the fully atomistic and the dynamically coarse-grained simulations. Our technique allows the determination of the rates of mechanical unfolding in a dynamical range from approximately 10-8/ns to 1/ns thus reaching experimentally accessible time regimes without abandoning atomistic resolution.

  14. THE SURFACE-MEDIATED UNFOLDING KINETICS OF GLOBULAR PROTEINS IS DEPENDENT ON MOLECULAR WEIGHT AND TEMPERATURE

    Energy Technology Data Exchange (ETDEWEB)

    Patananan, A.N.; Goheen, S.C.

    2008-01-01

    The adsorption and unfolding pathways of proteins on rigid surfaces are essential in numerous complex processes associated with biomedical engineering, nanotechnology, and chromatography. It is now well accepted that the kinetics of unfolding are characterized by chemical and physical interactions dependent on protein deformability and structure, as well as environmental pH, temperature, and surface chemistry. Although this fundamental process has broad implications in medicine and industry, little is known about the mechanism because of the atomic lengths and rapid time scales involved. Therefore, the unfolding kinetics of myoglobin, β-glucosidase, and ovalbumin were investigated by adsorbing the globular proteins to non-porous cationic polymer beads. The protein fractions were adsorbed at different residence times (0, 9, 10, 20, and 30 min) at near-physiological conditions using a gradient elution system similar to that in high-performance liquid chromatography. The elution profi les and retention times were obtained by ultraviolet/visible spectrophotometry. A decrease in recovery was observed with time for almost all proteins and was attributed to irreversible protein unfolding on the non-porous surfaces. These data, and those of previous studies, fi t a positively increasing linear trend between percent unfolding after a fi xed (9 min) residence time (71.8%, 31.1%, and 32.1% of myoglobin, β-glucosidase, and ovalbumin, respectively) and molecular weight. Of all the proteins examined so far, only myoglobin deviated from this trend with higher than predicted unfolding rates. Myoglobin also exhibited an increase in retention time over a wide temperature range (0°C and 55°C, 4.39 min and 5.74 min, respectively) whereas ovalbumin and β-glucosidase did not. Further studies using a larger set of proteins are required to better understand the physiological and physiochemical implications of protein unfolding kinetics. This study confi rms that surface

  15. Unfolding mechanism of thrombin-binding aptamer revealed by molecular dynamics simulation and Markov State Model.

    Science.gov (United States)

    Zeng, Xiaojun; Zhang, Liyun; Xiao, Xiuchan; Jiang, Yuanyuan; Guo, Yanzhi; Yu, Xinyan; Pu, Xuemei; Li, Menglong

    2016-04-05

    Thrombin-binding aptamer (TBA) with the sequence 5'GGTTGGTGTGGTTGG3' could fold into G-quadruplex, which correlates with functionally important genomic regionsis. However, unfolding mechanism involved in the structural stability of G-quadruplex has not been satisfactorily elucidated on experiments so far. Herein, we studied the unfolding pathway of TBA by a combination of molecular dynamics simulation (MD) and Markov State Model (MSM). Our results revealed that the unfolding of TBA is not a simple two-state process but proceeds along multiple pathways with multistate intermediates. One high flux confirms some observations from NMR experiment. Another high flux exhibits a different and simpler unfolding pathway with less intermediates. Two important intermediate states were identified. One is similar to the G-triplex reported in the folding of G-quadruplex, but lack of H-bonding between guanines in the upper plane. More importantly, another intermediate state acting as a connector to link the folding region and the unfolding one, was the first time identified, which exhibits higher population and stability than the G-triplex-like intermediate. These results will provide valuable information for extending our understanding the folding landscape of G-quadruplex formation.

  16. CNA web server: rigidity theory-based thermal unfolding simulations of proteins for linking structure, (thermo-)stability, and function.

    Science.gov (United States)

    Krüger, Dennis M; Rathi, Prakash Chandra; Pfleger, Christopher; Gohlke, Holger

    2013-07-01

    The Constraint Network Analysis (CNA) web server provides a user-friendly interface to the CNA approach developed in our laboratory for linking results from rigidity analyses to biologically relevant characteristics of a biomolecular structure. The CNA web server provides a refined modeling of thermal unfolding simulations that considers the temperature dependence of hydrophobic tethers and computes a set of global and local indices for quantifying biomacromolecular stability. From the global indices, phase transition points are identified where the structure switches from a rigid to a floppy state; these phase transition points can be related to a protein's (thermo-)stability. Structural weak spots (unfolding nuclei) are automatically identified, too; this knowledge can be exploited in data-driven protein engineering. The local indices are useful in linking flexibility and function and to understand the impact of ligand binding on protein flexibility. The CNA web server robustly handles small-molecule ligands in general. To overcome issues of sensitivity with respect to the input structure, the CNA web server allows performing two ensemble-based variants of thermal unfolding simulations. The web server output is provided as raw data, plots and/or Jmol representations. The CNA web server, accessible at http://cpclab.uni-duesseldorf.de/cna or http://www.cnanalysis.de, is free and open to all users with no login requirement.

  17. Urea-temperature phase diagrams capture the thermodynamics of denatured state expansion that accompany protein unfolding

    Science.gov (United States)

    Tischer, Alexander; Auton, Matthew

    2013-01-01

    We have analyzed the thermodynamic properties of the von Willebrand factor (VWF) A3 domain using urea-induced unfolding at variable temperature and thermal unfolding at variable urea concentrations to generate a phase diagram that quantitatively describes the equilibrium between native and denatured states. From this analysis, we were able to determine consistent thermodynamic parameters with various spectroscopic and calorimetric methods that define the urea–temperature parameter plane from cold denaturation to heat denaturation. Urea and thermal denaturation are experimentally reversible and independent of the thermal scan rate indicating that all transitions are at equilibrium and the van't Hoff and calorimetric enthalpies obtained from analysis of individual thermal transitions are equivalent demonstrating two-state character. Global analysis of the urea–temperature phase diagram results in a significantly higher enthalpy of unfolding than obtained from analysis of individual thermal transitions and significant cross correlations describing the urea dependence of and that define a complex temperature dependence of the m-value. Circular dichroism (CD) spectroscopy illustrates a large increase in secondary structure content of the urea-denatured state as temperature increases and a loss of secondary structure in the thermally denatured state upon addition of urea. These structural changes in the denatured ensemble make up ∼40% of the total ellipticity change indicating a highly compact thermally denatured state. The difference between the thermodynamic parameters obtained from phase diagram analysis and those obtained from analysis of individual thermal transitions illustrates that phase diagrams capture both contributions to unfolding and denatured state expansion and by comparison are able to decipher these contributions. PMID:23813497

  18. The Unfolding MD Simulations of Cyclophilin: Analyzed by Surface Contact Networks and Their Associated Metrics

    Science.gov (United States)

    Roy, Sourav; Basu, Sankar; Dasgupta, Dipak; Bhattacharyya, Dhananjay; Banerjee, Rahul

    2015-01-01

    Currently, considerable interest exists with regard to the dissociation of close packed aminoacids within proteins, in the course of unfolding, which could result in either wet or dry moltenglobules. The progressive disjuncture of residues constituting the hydrophobic core ofcyclophilin from L. donovani (LdCyp) has been studied during the thermal unfolding of the molecule, by molecular dynamics simulations. LdCyp has been represented as a surface contactnetwork (SCN) based on the surface complementarity (Sm) of interacting residues within themolecular interior. The application of Sm to side chain packing within proteins make it a very sensitive indicator of subtle perturbations in packing, in the thermal unfolding of the protein. Network based metrics have been defined to track the sequential changes in the disintegration ofthe SCN spanning the hydrophobic core of LdCyp and these metrics prove to be highly sensitive compared to traditional metrics in indicating the increased conformational (and dynamical) flexibility in the network. These metrics have been applied to suggest criteria distinguishing DMG, WMG and transition state ensembles and to identify key residues involved in crucial conformational/topological events during the unfolding process. PMID:26545107

  19. Neutron spectrum unfolding using genetic algorithm in a Monte Carlo simulation

    Energy Technology Data Exchange (ETDEWEB)

    Suman, Vitisha [Health Physics Division, Bhabha Atomic Research Centre, Mumbai 400085 (India); Sarkar, P.K., E-mail: pksarkar02@gmail.com [Manipal Centre for Natural Sciences, Manipal University, Manipal 576104 (India)

    2014-02-11

    A spectrum unfolding technique GAMCD (Genetic Algorithm and Monte Carlo based spectrum Deconvolution) has been developed using the genetic algorithm methodology within the framework of Monte Carlo simulations. Each Monte Carlo history starts with initial solution vectors (population) as randomly generated points in the hyper dimensional solution space that are related to the measured data by the response matrix of the detection system. The transition of the solution points in the solution space from one generation to another are governed by the genetic algorithm methodology using the techniques of cross-over (mating) and mutation in a probabilistic manner adding new solution points to the population. The population size is kept constant by discarding solutions having lesser fitness values (larger differences between measured and calculated results). Solutions having the highest fitness value at the end of each Monte Carlo history are averaged over all histories to obtain the final spectral solution. The present method shows promising results in neutron spectrum unfolding for both under-determined and over-determined problems with simulated test data as well as measured data when compared with some existing unfolding codes. An attractive advantage of the present method is the independence of the final spectra from the initial guess spectra.

  20. Neutron spectrum unfolding using genetic algorithm in a Monte Carlo simulation

    International Nuclear Information System (INIS)

    Suman, Vitisha; Sarkar, P.K.

    2014-01-01

    A spectrum unfolding technique GAMCD (Genetic Algorithm and Monte Carlo based spectrum Deconvolution) has been developed using the genetic algorithm methodology within the framework of Monte Carlo simulations. Each Monte Carlo history starts with initial solution vectors (population) as randomly generated points in the hyper dimensional solution space that are related to the measured data by the response matrix of the detection system. The transition of the solution points in the solution space from one generation to another are governed by the genetic algorithm methodology using the techniques of cross-over (mating) and mutation in a probabilistic manner adding new solution points to the population. The population size is kept constant by discarding solutions having lesser fitness values (larger differences between measured and calculated results). Solutions having the highest fitness value at the end of each Monte Carlo history are averaged over all histories to obtain the final spectral solution. The present method shows promising results in neutron spectrum unfolding for both under-determined and over-determined problems with simulated test data as well as measured data when compared with some existing unfolding codes. An attractive advantage of the present method is the independence of the final spectra from the initial guess spectra

  1. Simulation study on unfolding methods for diagnostic X-rays and mixed gamma rays

    International Nuclear Information System (INIS)

    Hashimoto, Makoto; Ohtaka, Masahiko; Ara, Kuniaki; Kanno, Ikuo; Imamura, Ryo; Mikami, Kenta; Nomiya, Seiichiro; Onabe, Hideaki

    2009-01-01

    A photon detector operating in current mode that can sense X-ray energy distribution has been reported. This detector consists of a row of several segment detectors. The energy distribution is derived using an unfolding technique. In this paper, comparisons of the unfolding techniques among error reduction, spectrum surveillance, and neural network methods are discussed through simulation studies on the detection of diagnostic X-rays and gamma rays emitted by a mixture of 137 Cs and 60 Co. For diagnostic X-ray measurement, the spectrum surveillance and neural network methods appeared promising, while the error reduction method yielded poor results. However, in the case of measuring mixtures of gamma rays, the error reduction method was both sufficient and effective. (author)

  2. Unfolding of a Temperature-Sensitive Domain Controls Voltage-Gated Channel Activation.

    Science.gov (United States)

    Arrigoni, Cristina; Rohaim, Ahmed; Shaya, David; Findeisen, Felix; Stein, Richard A; Nurva, Shailika Reddy; Mishra, Smriti; Mchaourab, Hassane S; Minor, Daniel L

    2016-02-25

    Voltage-gated ion channels (VGICs) are outfitted with diverse cytoplasmic domains that impact function. To examine how such elements may affect VGIC behavior, we addressed how the bacterial voltage-gated sodium channel (BacNa(V)) C-terminal cytoplasmic domain (CTD) affects function. Our studies show that the BacNa(V) CTD exerts a profound influence on gating through a temperature-dependent unfolding transition in a discrete cytoplasmic domain, the neck domain, proximal to the pore. Structural and functional studies establish that the BacNa(V) CTD comprises a bi-partite four-helix bundle that bears an unusual hydrophilic core whose integrity is central to the unfolding mechanism and that couples directly to the channel activation gate. Together, our findings define a general principle for how the widespread four-helix bundle cytoplasmic domain architecture can control VGIC responses, uncover a mechanism underlying the diverse BacNa(V) voltage dependencies, and demonstrate that a discrete domain can encode the temperature-dependent response of a channel. Copyright © 2016 Elsevier Inc. All rights reserved.

  3. Unfolding neutron spectra from simulated response of thermoluminescence dosimeters inside a polyethylene sphere using GRNN neural network

    Science.gov (United States)

    Lotfalizadeh, F.; Faghihi, R.; Bahadorzadeh, B.; Sina, S.

    2017-07-01

    Neutron spectrometry using a single-sphere containing dosimeters has been developed recently, as an effective replacement for Bonner sphere spectrometry. The aim of this study is unfolding the neutron energy spectra using GRNN artificial neural network, from the response of thermoluminescence dosimeters, TLDs, located inside a polyethylene sphere. The spectrometer was simulated using MCNP5. TLD-600 and TLD-700 dosimeters were simulated at different positions in all directions. Then the GRNN was used for neutron spectra prediction, using the TLDs' readings. Comparison of spectra predicted by the network with the real spectra, show that the single-sphere dosimeter is an effective instrument in unfolding neutron spectra.

  4. Replica exchange simulation of reversible folding/unfolding of the Trp-cage miniprotein in explicit solvent: on the structure and possible role of internal water.

    Science.gov (United States)

    Paschek, Dietmar; Nymeyer, Hugh; García, Angel E

    2007-03-01

    We simulate the folding/unfolding equilibrium of the 20-residue miniprotein Trp-cage. We use replica exchange molecular dynamics simulations of the AMBER94 atomic detail model of the protein explicitly solvated by water, starting from a completely unfolded configuration. We employ a total of 40 replicas, covering the temperature range between 280 and 538 K. Individual simulation lengths of 100 ns sum up to a total simulation time of about 4 micros. Without any bias, we observe the folding of the protein into the native state with an unfolding-transition temperature of about 440 K. The native state is characterized by a distribution of root mean square distances (RMSD) from the NMR data that peaks at 1.8A, and is as low as 0.4A. We show that equilibration times of about 40 ns are required to yield convergence. A folded configuration in the entire extended ensemble is found to have a lifetime of about 31 ns. In a clamp-like motion, the Trp-cage opens up during thermal denaturation. In line with fluorescence quenching experiments, the Trp-residue sidechain gets hydrated when the protein opens up, roughly doubling the number of water molecules in the first solvation shell. We find the helical propensity of the helical domain of Trp-cage rather well preserved even at very high temperatures. In the folded state, we can identify states with one and two buried internal water molecules interconnecting parts of the Trp-cage molecule by hydrogen bonds. The loss of hydrogen bonds of these buried water molecules in the folded state with increasing temperature is likely to destabilize the folded state at elevated temperatures.

  5. Spectroscopic and MD simulation studies on unfolding processes of mitochondrial carbonic anhydrase VA induced by urea.

    Science.gov (United States)

    Idrees, Danish; Prakash, Amresh; Haque, Md Anzarul; Islam, Asimul; Ahmad, Faizan; Hassan, Md Imtaiyaz

    2016-09-01

    Carbonic anhydrase VA (CAVA) is primarily expressed in the mitochondria and involved in numerous physiological processes including lipogenesis, insulin secretion from pancreatic cells, ureagenesis, gluconeogenesis and neuronal transmission. To understand the biophysical properties of CAVA, we carried out a reversible urea-induced isothermal denaturation at pH 7.0 and 25°C. Spectroscopic probes, [θ]222 (mean residue ellipticity at 222 nm), F344 (Trp-fluorescence emission intensity at 344 nm) and Δε280 (difference absorption at 280 nm) were used to monitor the effect of urea on the structure and stability of CAVA. The urea-induced reversible denaturation curves were used to estimate [Formula: see text], Gibbs free energy in the absence of urea; Cm, the mid-point of the denaturation curve, i.e. molar urea concentration ([urea]) at which ΔGD = 0; and m, the slope (=∂ΔGD/∂[urea]). Coincidence of normalized transition curves of all optical properties suggests that unfolding/refolding of CAVA is a two-state process. We further performed 40 ns molecular dynamics simulation of CAVA to see the dynamics at different urea concentrations. An excellent agreement was observed between in silico and in vitro studies.

  6. Probing the folded state and mechanical unfolding pathways of T4 lysozyme using all-atom and coarse-grained molecular simulation

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, Wenjun, E-mail: wjzheng@buffalo.edu; Glenn, Paul [Department of Physics, University at Buffalo, Buffalo, New York 14260 (United States)

    2015-01-21

    The Bacteriophage T4 Lysozyme (T4L) is a prototype modular protein comprised of an N-terminal and a C-domain domain, which was extensively studied to understand the folding/unfolding mechanism of modular proteins. To offer detailed structural and dynamic insights to the folded-state stability and the mechanical unfolding behaviors of T4L, we have performed extensive equilibrium and steered molecular dynamics simulations of both the wild-type (WT) and a circular permutation (CP) variant of T4L using all-atom and coarse-grained force fields. Our all-atom and coarse-grained simulations of the folded state have consistently found greater stability of the C-domain than the N-domain in isolation, which is in agreement with past thermostatic studies of T4L. While the all-atom simulation cannot fully explain the mechanical unfolding behaviors of the WT and the CP variant observed in an optical tweezers study, the coarse-grained simulations based on the Go model or a modified elastic network model (mENM) are in qualitative agreement with the experimental finding of greater unfolding cooperativity in the WT than the CP variant. Interestingly, the two coarse-grained models predict different structural mechanisms for the observed change in cooperativity between the WT and the CP variant—while the Go model predicts minor modification of the unfolding pathways by circular permutation (i.e., preserving the general order that the N-domain unfolds before the C-domain), the mENM predicts a dramatic change in unfolding pathways (e.g., different order of N/C-domain unfolding in the WT and the CP variant). Based on our simulations, we have analyzed the limitations of and the key differences between these models and offered testable predictions for future experiments to resolve the structural mechanism for cooperative folding/unfolding of T4L.

  7. Thick-foils activation technique for neutron spectrum unfolding with the MINUIT routine-Comparison with GEANT4 simulations

    Science.gov (United States)

    Vagena, E.; Theodorou, K.; Stoulos, S.

    2018-04-01

    Neutron activation technique has been applied using a proposed set of twelve thick metal foils (Au, As, Cd, In, Ir, Er, Mn, Ni, Se, Sm, W, Zn) for off-site measurements to obtain the neutron spectrum over a wide energy range (from thermal up to a few MeV) in intense neutron-gamma mixed fields such as around medical Linacs. The unfolding procedure takes into account the activation rates measured using thirteen (n , γ) and two (n , p) reactions without imposing a guess solution-spectrum. The MINUIT minimization routine unfolds a neutron spectrum that is dominated by fast neutrons (70%) peaking at 0.3 MeV, while the thermal peak corresponds to the 15% of the total neutron fluence equal to the epithermal-resonances area. The comparison of the unfolded neutron spectrum against the simulated one with the GEANT4 Monte-Carlo code shows a reasonable agreement within the measurement uncertainties. Therefore, the proposed set of activation thick-foils could be a useful tool in order to determine low flux neutrons spectrum in intense mixed field.

  8. Unfolding Participation

    DEFF Research Database (Denmark)

    Saad-Sulonen, Joanna; Halskov, Kim; Eriksson, Eva

    2015-01-01

    The aim of the Unfolding Participation workshop is to outline an agenda for the next 10 years of participatory design (PD) and participatory human computer interaction (HCI) research. We will do that through a double strategy: 1) by critically interrogating the concept of participation (unfolding...... the concept itself), while at the same time, 2) reflecting on the way that participation unfolds across different participatory configurations. We invite researchers and practitioners from PD and HCI and fields in which information technology mediated participation is embedded (e.g. in political studies......, urban planning, participatory arts, business, science and technology studies) to bring a plurality of perspectives and expertise related to participation....

  9. Bragg polaritons in a ZnSe-based unfolded microcavity at elevated temperatures

    Energy Technology Data Exchange (ETDEWEB)

    Sebald, K.; Rahman, SK. S.; Cornelius, M.; Kaya, T.; Gutowski, J. [Semiconductor Optics, Institute of Solid State Physics, University of Bremen, 28334 Bremen (Germany); Klein, T.; Gust, A.; Hommel, D. [Semiconductor Epitaxy, Institute of Solid State Physics, University of Bremen, 28334 Bremen (Germany); Klembt, S. [Institut Néel, Université Grenoble Alpes and CNRS, B.P. 166, 38042 Grenoble (France)

    2016-03-21

    In this contribution, we present strong coupling of ZnSe quantum well excitons to Bragg modes resulting in the formation of Bragg polariton eigenstates, characterized by a small effective mass in comparison to a conventional microcavity. We observe an anticrossing of the excitonic and the photonic component in our sample being a clear signature for the strong-coupling regime. The anticrossing is investigated by changing the detuning between the excitonic components and the Bragg mode. We find anticrossings between the first Bragg mode and the heavy- as well as light-hole exciton, respectively, resulting in three polariton branches. The observed Bragg-polariton branches are in good agreement with theoretical calculations. The strong indication for the existence of strong coupling is traceable up to a temperature of 200 K, with a Rabi-splitting energy of 24 meV and 13 meV for the Bragg mode with the heavy- and light-hole exciton, respectively. These findings demonstrate the advantages of this sample configuration for ZnSe-based devices for the strong coupling regime.

  10. Thermal unfolding of barstar and the properties of interfacial water around the unfolded forms

    Energy Technology Data Exchange (ETDEWEB)

    Pal, Somedatta; Bandyopadhyay, Sanjoy, E-mail: sanjoy@chem.iitkgp.ernet.in [Molecular Modeling Laboratory, Department of Chemistry, Indian Institute of Technology, Kharagpur - 721302 (India)

    2013-12-21

    Identification of the intermediates along the folding-unfolding pathways and probing their interactions with surrounding solvent are two important but relatively unexplored issues in protein folding. In this work, we have carried out atomistic molecular dynamics simulations to study the thermal unfolding of barstar in aqueous solution from its folded native form at two different temperatures (400 K and 450 K). The calculations at 400 K reveal partial unfolding of two α-helices (helix-1 and helix-2) and their interconnecting loop. At 450 K, on the other hand, the entire protein attains an expanded flexible conformation due to disruption of a large fraction of tertiary contacts and breaking of almost all the secondary structures. These two disordered structures obtained at such high temperatures are then studied around room temperature to probe their influence on the properties of surrounding solvent. It is found that though the unfolding of the protein in general leads to increasingly hydrated interface, but new structural motifs with locally dehydrated interface may also form during the structural transition. Additionally, independent of the conformational state of the protein, its influence on surrounding solvent has been found to be restricted to the first hydration layer.

  11. Verification of unfold error estimates in the unfold operator code

    International Nuclear Information System (INIS)

    Fehl, D.L.; Biggs, F.

    1997-01-01

    Spectral unfolding is an inverse mathematical operation that attempts to obtain spectral source information from a set of response functions and data measurements. Several unfold algorithms have appeared over the past 30 years; among them is the unfold operator (UFO) code written at Sandia National Laboratories. In addition to an unfolded spectrum, the UFO code also estimates the unfold uncertainty (error) induced by estimated random uncertainties in the data. In UFO the unfold uncertainty is obtained from the error matrix. This built-in estimate has now been compared to error estimates obtained by running the code in a Monte Carlo fashion with prescribed data distributions (Gaussian deviates). In the test problem studied, data were simulated from an arbitrarily chosen blackbody spectrum (10 keV) and a set of overlapping response functions. The data were assumed to have an imprecision of 5% (standard deviation). One hundred random data sets were generated. The built-in estimate of unfold uncertainty agreed with the Monte Carlo estimate to within the statistical resolution of this relatively small sample size (95% confidence level). A possible 10% bias between the two methods was unresolved. The Monte Carlo technique is also useful in underdetermined problems, for which the error matrix method does not apply. UFO has been applied to the diagnosis of low energy x rays emitted by Z-pinch and ion-beam driven hohlraums. copyright 1997 American Institute of Physics

  12. Many channel spectrum unfolding

    International Nuclear Information System (INIS)

    Najzer, M.; Glumac, B.; Pauko, M.

    1980-01-01

    The principle of the ITER unfolding code as used for the many channel spectrum unfolding is described. Its unfolding ability is tested on seven typical neutron spectra. The effect of the initial spectrum approximation upon the solution is discussed

  13. Unfolding Studies of the Cysteine Protease Baupain, a Papain-Like Enzyme from Leaves of Bauhinia forficata: Effect of pH, Guanidine Hydrochloride and Temperature

    Directory of Open Access Journals (Sweden)

    Rosemeire A. Silva-Lucca

    2013-12-01

    Full Text Available Baupain belongs to the α+β class of proteins with a secondary structure-content of 44% α-helix, 16% β-sheet and 12% β-turn. The structural transition induced by pH was found to be noncooperative, with no important differences observed in the pH range from 3.0 to 10.5. At pH 2.0 the protein presented substantial non-native structure with strong ANS binding. Guanidine hydrochloride (GdnHCl-induced unfolding did not change the protein structure significantly until 4.0 M, indicating the high rigidity of the molecule. The unfolding was cooperative, as seen by the sigmoidal transition curves with midpoints at 4.7 ± 0.2 M and 5.0 ± 0.2 M GdnHCl, as measured by CD and fluorescence spectroscopy. A red shift of 7 nm in intrinsic fluorescence was observed with 6.0 M GdnHCl. Temperature-induced unfolding of baupain was incomplete, and at least 35% of the native structure of the protein was retained, even at high temperature (90 °C. Baupain showed characteristics of a molten globule state, due to preferential ANS binding at pH 2.0 in comparison to the native form (pH 7.0 and completely unfolded (6.0 M GdnHCl state. Combined with information about N-terminal sequence similarity, these results allow us to include baupain in the papain superfamily.

  14. Unfolding studies of the cysteine protease baupain, a papain-like enzyme from leaves of Bauhinia forficata: effect of pH, guanidine hydrochloride and temperature.

    Science.gov (United States)

    Silva-Lucca, Rosemeire A; Andrade, Sheila S; Ferreira, Rodrigo Silva; Sampaio, Misako U; Oliva, Maria Luiza V

    2013-12-24

    Baupain belongs to the α+β class of proteins with a secondary structure-content of 44% α-helix, 16% β-sheet and 12% β-turn. The structural transition induced by pH was found to be noncooperative, with no important differences observed in the pH range from 3.0 to 10.5. At pH 2.0 the protein presented substantial non-native structure with strong ANS binding. Guanidine hydrochloride (GdnHCl)-induced unfolding did not change the protein structure significantly until 4.0 M, indicating the high rigidity of the molecule. The unfolding was cooperative, as seen by the sigmoidal transition curves with midpoints at 4.7±0.2 M and 5.0±0.2 M GdnHCl, as measured by CD and fluorescence spectroscopy. A red shift of 7 nm in intrinsic fluorescence was observed with 6.0 M GdnHCl. Temperature-induced unfolding of baupain was incomplete, and at least 35% of the native structure of the protein was retained, even at high temperature (90 °C). Baupain showed characteristics of a molten globule state, due to preferential ANS binding at pH 2.0 in comparison to the native form (pH 7.0) and completely unfolded (6.0 M GdnHCl) state. Combined with information about N-terminal sequence similarity, these results allow us to include baupain in the papain superfamily.

  15. Using lattice tools and unfolding methods for hpge detector efficiency simulation with the Monte Carlo code MCNP5

    International Nuclear Information System (INIS)

    Querol, A.; Gallardo, S.; Ródenas, J.; Verdú, G.

    2015-01-01

    In environmental radioactivity measurements, High Purity Germanium (HPGe) detectors are commonly used due to their excellent resolution. Efficiency calibration of detectors is essential to determine activity of radionuclides. The Monte Carlo method has been proved to be a powerful tool to complement efficiency calculations. In aged detectors, efficiency is partially deteriorated due to the dead layer increasing and consequently, the active volume decreasing. The characterization of the radiation transport in the dead layer is essential for a realistic HPGe simulation. In this work, the MCNP5 code is used to calculate the detector efficiency. The F4MESH tally is used to determine the photon and electron fluence in the dead layer and the active volume. The energy deposited in the Ge has been analyzed using the ⁎F8 tally. The F8 tally is used to obtain spectra and to calculate the detector efficiency. When the photon fluence and the energy deposition in the crystal are known, some unfolding methods can be used to estimate the activity of a given source. In this way, the efficiency is obtained and serves to verify the value obtained by other methods. - Highlights: • The MCNP5 code is used to estimate the dead layer thickness of an HPGe detector. • The F4MESH tally is applied to verify where interactions occur into the Ge crystal. • PHD and the energy deposited are obtained with F8 and ⁎F8 tallies, respectively. • An average dead layer between 70 and 80 µm is obtained for the HPGe studied. • The efficiency is calculated applying the TSVD method to the response matrix.

  16. Temperature, pressure, and electrochemical constraints on protein speciation: Group additivity calculation of the standard molal thermodynamic properties of ionized unfolded proteins

    Directory of Open Access Journals (Sweden)

    J. M. Dick

    2006-01-01

    Full Text Available Thermodynamic calculations can be used to quantify environmental constraints on the speciation of proteins, such as the pH and temperature dependence of ionization state, and the relative chemical stabilities of proteins in different biogeochemical settings. These calculations depend in part on values of the standard molal Gibbs energies of proteins and their ionization reactions as a function of temperature and pressure. Because these values are not generally available, we calculated values of the standard molal thermodynamic properties at 25°C and 1 bar as well as the revised Helgeson-Kirkham-Flowers equations of state parameters of neutral and charged zwitterionic reference model compounds including aqueous amino acids, polypeptides, and unfolded proteins. The experimental calorimetric and volumetric data for these species taken from the literature were combined with group additivity algorithms to calculate the properties and parameters of neutral and ionized sidechain and backbone groups in unfolded proteins. The resulting set of group contributions enables the calculation of the standard molal Gibbs energy, enthalpy, entropy, isobaric heat capacity, volume, and isothermal compressibility of unfolded proteins in a range of proton ionization states to temperatures and pressures exceeding 100°C and 1000 bar. This approach provides a useful frame of reference for thermodynamic studies of protein folding and complexation reactions. It can also be used to assign provisional values of the net charge and Gibbs energy of ionized proteins as a function of temperature and pH. Using these values, an Eh-pH diagram for a reaction representing the speciation of extracellular proteins from Pyrococcus furiosus and Bacillus subtilis was generated. The predicted predominance limits of these proteins correspond with the different electrochemical conditions of hydrothermal vents and soils. More comprehensive calculations of this kind may reveal pervasive

  17. Molecular dynamics simulation reveals insights into the mechanism of unfolding by the A130T/V mutations within the MID1 zinc-binding Bbox1 domain.

    Directory of Open Access Journals (Sweden)

    Yunjie Zhao

    Full Text Available The zinc-binding Bbox1 domain in protein MID1, a member of the TRIM family of proteins, facilitates the ubiquitination of the catalytic subunit of protein phosphatase 2A and alpha4, a protein regulator of PP2A. The natural mutation of residue A130 to a valine or threonine disrupts substrate recognition and catalysis. While NMR data revealed the A130T mutant Bbox1 domain failed to coordinate both structurally essential zinc ions and resulted in an unfolded structure, the unfolding mechanism is unknown. Principle component analysis revealed that residue A130 served as a hinge point between the structured β-strand-turn-β-strand (β-turn-β and the lasso-like loop sub-structures that constitute loop1 of the ββα-RING fold that the Bbox1 domain adopts. Backbone RMSD data indicate significant flexibility and departure from the native structure within the first 5 ns of the molecular dynamics (MD simulation for the A130V mutant (>6 Å and after 30 ns for A130T mutant (>6 Å. Overall RMSF values were higher for the mutant structures and showed increased flexibility around residues 125 and 155, regions with zinc-coordinating residues. Simulated pKa values of the sulfhydryl group of C142 located near A130 suggested an increased in value to ~9.0, paralleling the increase in the apparent dielectric constants for the small cavity near residue A130. Protonation of the sulfhydryl group would disrupt zinc-coordination, directly contributing to unfolding of the Bbox1. Together, the increased motion of residues of loop 1, which contains four of the six zinc-binding cysteine residues, and the increased pKa of C142 could destabilize the structure of the zinc-coordinating residues and contribute to the unfolding.

  18. Cooperative unfolding of apolipoprotein A-1 induced by chemical denaturation.

    Science.gov (United States)

    Eckhardt, D; Li-Blatter, X; Schönfeld, H-J; Heerklotz, H; Seelig, J

    2018-05-25

    Apolipoprotein A-1 (Apo A-1) plays an important role in lipid transfer and obesity. Chemical unfolding of α-helical Apo A-1 is induced with guanidineHCl and monitored with differential scanning calorimetry (DSC) and CD spectroscopy. The unfolding enthalpy and the midpoint temperature of unfolding decrease linearly with increasing guanidineHCl concentration, caused by the weak binding of denaturant. At room temperature, binding of 50-60 molecules guanidineHCl leads to a complete Apo A-1 unfolding. The entropy of unfolding decreases to a lesser extent than the unfolding enthalpy. Apo A-1 chemical unfolding is a dynamic multi-state equilibrium that is analysed with the Zimm-Bragg theory modified for chemical unfolding. The chemical Zimm-Bragg theory predicts the denaturant binding constant K D and the protein cooperativity σ. Chemical unfolding of Apo A-1 is two orders of magnitude less cooperative than thermal unfolding. The free energy of thermal unfolding is ~0.2 kcal/mol per amino acid residue and ~1.0 kcal/mol for chemical unfolding at room temperature. The Zimm-Bragg theory calculates conformational probabilities and the chemical Zimm-Bragg theory predicts stretches of α-helical segments in dynamic equilibrium, unfolding and refolding independently and fast. Copyright © 2018 The Authors. Published by Elsevier B.V. All rights reserved.

  19. Experience with using unfolding procedures in ATLAS

    CERN Document Server

    Biondi, Silvia; The ATLAS collaboration

    2016-01-01

    In ATLAS, several unfolding methods are used to correct experimental measurements for detector effects, like acceptance and resolution. These methods use as input the raw experimental distributions, as well as Monte Carlo simulation for the description of the detector effects. The systematic uncertainties associated to the various unfolding methods are evaluated. The statistical and systematic uncertainties affecting the raw measurements and/or the simulation are propagated through the unfolding procedure. The resulting corrected measurements with their uncertainties can be directly compared with the corresponding theoretical predictions.

  20. Experience with using unfolding procedures in ATLAS

    CERN Document Server

    AUTHOR|(INSPIRE)INSPIRE-00407321; The ATLAS collaboration

    2016-01-01

    In the ATLAS experiment, several unfolding methods are used to correct experimental measurements for detector effects, like acceptance and resolution. These methods use as input the raw experimental distributions, as well as Monte Carlo simulation for the description of the detector effects. The systematic uncertainties associated to the various unfolding methods are evaluated. The statistical and systematic uncertainties affecting the raw measurements and/or the simulation are propagated through the unfolding procedure. The resulting corrected measurements with their uncertainties can be directly compared with the corresponding theoretical predictions.

  1. Insights into the folding and unfolding processes of wild-type and mutated SH3 domain by molecular dynamics and replica exchange molecular dynamics simulations.

    Directory of Open Access Journals (Sweden)

    Wen-Ting Chu

    Full Text Available Src-homology regions 3 (SH3 domain is essential for the down-regulation of tyrosine kinase activity. Mutation A39V/N53P/V55L of SH3 is found to be relative to the urgent misfolding diseases. To gain insight, the human and gallus SH3 domains (PDB ID: 1NYG and 2LP5, including 58 amino acids in each protein, were selected for MD simulations (Amber11, ff99SB force field and cluster analysis to investigate the influence of mutations on the spatial structure of the SH3 domain. It is found that the large conformational change of mutations mainly exists in three areas in the vicinity of protein core: RT loop, N-src loop, distal β-hairpin to 310 helix. The C-terminus of the mutated gallus SH3 is disordered after simulation, which represents the intermediate state of aggregation. The disappeared strong Hbond net in the mutated human and gallus systems will make these mutated proteins looser than the wild-type proteins. Additionally, by performing the REMD simulations on the gallus SH3 domain, the mutated domain is found to have an obvious effect on the unfolding process. These studies will be helpful for further aggregation mechanisms investigations on SH3 family.

  2. Thermal dissociation and unfolding of insulin

    DEFF Research Database (Denmark)

    Huus, Kasper; Havelund, Svend; Olsen, Helle B

    2005-01-01

    The thermal stability of human insulin was studied by differential scanning microcalorimetry and near-UV circular dichroism as a function of zinc/protein ratio, to elucidate the dissociation and unfolding processes of insulin in different association states. Zinc-free insulin, which is primarily...... dimeric at room temperature, unfolded at approximately 70 degrees C. The two monomeric insulin mutants Asp(B28) and Asp(B9),Glu(B27) unfolded at higher temperatures, but with enthalpies of unfolding that were approximately 30% smaller. Small amounts of zinc caused a biphasic thermal denaturation pattern...... of insulin. The biphasic denaturation is caused by a redistribution of zinc ions during the heating process and results in two distinct transitions with T(m)'s of approximately 70 and approximately 87 degrees C corresponding to monomer/dimer and hexamer, respectively. At high zinc concentrations (>or=5 Zn(2...

  3. Atomistic simulation of the coupled adsorption and unfolding of protein GB1 on the polystyrenes nanoparticle surface

    Science.gov (United States)

    Xiao, HuiFang; Huang, Bin; Yao, Ge; Kang, WenBin; Gong, Sheng; Pan, Hai; Cao, Yi; Wang, Jun; Zhang, Jian; Wang, Wei

    2018-03-01

    Understanding the processes of protein adsorption/desorption on nanoparticles' surfaces is important for the development of new nanotechnology involving biomaterials; however, an atomistic resolution picture for these processes and for the simultaneous protein conformational change is missing. Here, we report the adsorption of protein GB1 on a polystyrene nanoparticle surface using atomistic molecular dynamic simulations. Enabled by metadynamics, we explored the relevant phase space and identified three protein states, each involving both the adsorbed and desorbed modes. We also studied the change of the secondary and tertiary structures of GB1 during adsorption and the dominant interactions between the protein and surface in different adsorption stages. The results we obtained from simulation were found to be more adequate and complete than the previous one. We believe the model presented in this paper, in comparison with the previous ones, is a better theoretical model to understand and explain the experimental results.

  4. NMR of unfolded proteins

    Indian Academy of Sciences (India)

    Unknown

    2005-01-03

    Jan 3, 2005 ... covering all the systems, so far discovered.5,7,8,12. With the increasing ... Structural investigations on proteins by NMR are, currently ... rapid analysis of unfolded proteins. ...... and hence help in design of drugs against them.

  5. A Systems Biology Analysis Unfolds the Molecular Pathways and Networks of Two Proteobacteria in Spaceflight and Simulated Microgravity Conditions.

    Science.gov (United States)

    Roy, Raktim; Shilpa, P Phani; Bagh, Sangram

    2016-09-01

    Bacteria are important organisms for space missions due to their increased pathogenesis in microgravity that poses risks to the health of astronauts and for projected synthetic biology applications at the space station. We understand little about the effect, at the molecular systems level, of microgravity on bacteria, despite their significant incidence. In this study, we proposed a systems biology pipeline and performed an analysis on published gene expression data sets from multiple seminal studies on Pseudomonas aeruginosa and Salmonella enterica serovar Typhimurium under spaceflight and simulated microgravity conditions. By applying gene set enrichment analysis on the global gene expression data, we directly identified a large number of new, statistically significant cellular and metabolic pathways involved in response to microgravity. Alteration of metabolic pathways in microgravity has rarely been reported before, whereas in this analysis metabolic pathways are prevalent. Several of those pathways were found to be common across studies and species, indicating a common cellular response in microgravity. We clustered genes based on their expression patterns using consensus non-negative matrix factorization. The genes from different mathematically stable clusters showed protein-protein association networks with distinct biological functions, suggesting the plausible functional or regulatory network motifs in response to microgravity. The newly identified pathways and networks showed connection with increased survival of pathogens within macrophages, virulence, and antibiotic resistance in microgravity. Our work establishes a systems biology pipeline and provides an integrated insight into the effect of microgravity at the molecular systems level. Systems biology-Microgravity-Pathways and networks-Bacteria. Astrobiology 16, 677-689.

  6. Temperature simulations for the SPIRAL ISOL target

    International Nuclear Information System (INIS)

    Maunoury, L.; Bajeat, O.; Lichtenthaler, R.; Villari, A.C.C.

    2001-01-01

    Simulations of the power deposition and target temperature distributions in the SPIRAL ISOL target are presented. These simulations consider different heavy-ion beams with intensities corresponding to 2 and 6 kW on a carbon target. A new solutions, which corresponds to the splitting of the production target into two parts, where the first is cooled and the second is heated, allows keeping the overall size of the target ensemble relatively small. An extrapolation of the considered target geometry to primary beam intensities up to 1 MW is also presented. (authors)

  7. Automatic temperature computation for realistic IR simulation

    Science.gov (United States)

    Le Goff, Alain; Kersaudy, Philippe; Latger, Jean; Cathala, Thierry; Stolte, Nilo; Barillot, Philippe

    2000-07-01

    Polygon temperature computation in 3D virtual scenes is fundamental for IR image simulation. This article describes in detail the temperature calculation software and its current extensions, briefly presented in [1]. This software, called MURET, is used by the simulation workshop CHORALE of the French DGA. MURET is a one-dimensional thermal software, which accurately takes into account the material thermal attributes of three-dimensional scene and the variation of the environment characteristics (atmosphere) as a function of the time. Concerning the environment, absorbed incident fluxes are computed wavelength by wavelength, for each half an hour, druing 24 hours before the time of the simulation. For each polygon, incident fluxes are compsed of: direct solar fluxes, sky illumination (including diffuse solar fluxes). Concerning the materials, classical thermal attributes are associated to several layers, such as conductivity, absorption, spectral emissivity, density, specific heat, thickness and convection coefficients are taken into account. In the future, MURET will be able to simulate permeable natural materials (water influence) and vegetation natural materials (woods). This model of thermal attributes induces a very accurate polygon temperature computation for the complex 3D databases often found in CHORALE simulations. The kernel of MUET consists of an efficient ray tracer allowing to compute the history (over 24 hours) of the shadowed parts of the 3D scene and a library, responsible for the thermal computations. The great originality concerns the way the heating fluxes are computed. Using ray tracing, the flux received in each 3D point of the scene accurately takes into account the masking (hidden surfaces) between objects. By the way, this library supplies other thermal modules such as a thermal shows computation tool.

  8. Mechanics of collective unfolding

    Science.gov (United States)

    Caruel, M.; Allain, J.-M.; Truskinovsky, L.

    2015-03-01

    Mechanically induced unfolding of passive crosslinkers is a fundamental biological phenomenon encountered across the scales from individual macro-molecules to cytoskeletal actin networks. In this paper we study a conceptual model of athermal load-induced unfolding and use a minimalistic setting allowing one to emphasize the role of long-range interactions while maintaining full analytical transparency. Our model can be viewed as a description of a parallel bundle of N bistable units confined between two shared rigid backbones that are loaded through a series spring. We show that the ground states in this model correspond to synchronized, single phase configurations where all individual units are either folded or unfolded. We then study the fine structure of the wiggly energy landscape along the reaction coordinate linking the two coherent states and describing the optimal mechanism of cooperative unfolding. Quite remarkably, our study shows the fundamental difference in the size and the structure of the folding-unfolding energy barriers in the hard (fixed displacements) and soft (fixed forces) loading devices which persists in the continuum limit. We argue that both, the synchronization and the non-equivalence of the mechanical responses in hard and soft devices, have their origin in the dominance of long-range interactions. We then apply our minimal model to skeletal muscles where the power-stroke in acto-myosin crossbridges can be interpreted as passive folding. A quantitative analysis of the muscle model shows that the relative rigidity of myosin backbone provides the long-range interaction mechanism allowing the system to effectively synchronize the power-stroke in individual crossbridges even in the presence of thermal fluctuations. In view of the prototypical nature of the proposed model, our general conclusions pertain to a variety of other biological systems where elastic interactions are mediated by effective backbones.

  9. Unfolding energetics and stability of banana lectin.

    Science.gov (United States)

    Gupta, Garima; Sinha, Sharmistha; Surolia, Avadhesha

    2008-08-01

    The unfolding pathway of banana lectin from Musa paradisiaca was determined by isothermal denaturation induced by the chaotrope GdnCl. The unfolding was found to be a reversible process. The data obtained by isothermal denaturation provided information on conformational stability of banana lectin. The high values of DeltaG of unfolding at various temperatures indicated the strength of intersubunit interactions. It was found that banana lectin is a very stable and denatures at high chaotrope concentrations only. The basis of the stability may be attributed to strong hydrogen bonds of the order 2.5-3.1 A at the dimeric interface along with the presence of water bridges. This is perhaps very unique example in proteins where subunit association is not a consequence of the predominance of hydrophobic interactions. (c) 2008 Wiley-Liss, Inc.

  10. The unfolding effects on the protein hydration shell and partial molar volume: a computational study.

    Science.gov (United States)

    Del Galdo, Sara; Amadei, Andrea

    2016-10-12

    In this paper we apply the computational analysis recently proposed by our group to characterize the solvation properties of a native protein in aqueous solution, and to four model aqueous solutions of globular proteins in their unfolded states thus characterizing the protein unfolded state hydration shell and quantitatively evaluating the protein unfolded state partial molar volumes. Moreover, by using both the native and unfolded protein partial molar volumes, we obtain the corresponding variations (unfolding partial molar volumes) to be compared with the available experimental estimates. We also reconstruct the temperature and pressure dependence of the unfolding partial molar volume of Myoglobin dissecting the structural and hydration effects involved in the process.

  11. Unfolding intermediates of the mutant His-107-Tyr of human ...

    Indian Academy of Sciences (India)

    Srabani Taraphder

    We present in this article a detailed analysis of representative structures and proton transfer activity of .... cal molecular dynamics simulations to identify potential unfolding ... clustering parameters to carry out K-means cluster- ing of different ...

  12. A statistical approach to the estimation of mechanical unfolding parameters from the unfolding patterns of protein heteropolymers

    International Nuclear Information System (INIS)

    Beddard, G S; Brockwell, D J

    2010-01-01

    A statistical calculation is described with which the saw-tooth-like unfolding patterns of concatenated heteropolymeric proteins can be used to estimate the forced unfolding parameters of a previously uncharacterized protein. The chance of observing the various sequences of unfolding events, such as ABAABBB or BBAAABB etc, for two proteins of types A and B is calculated using proteins with various ratios of A and B and at different values of effective unfolding rate constants. If the experimental rate constant for forced unfolding, k 0 , and distance to the transition state x u are known for one protein, then the calculation allows an estimation of values for the other. The predictions are compared with Monte Carlo simulations and experimental data. (communication)

  13. Study of Different Unfolding Methods of Kinematic Distributions of the WZ$\\,\\to\\,$WZ Scattering with Data and Simulations of the ATLAS Detector at the LHC

    CERN Document Server

    AUTHOR|(CDS)2101612; Siegert, Frank

    It is analyzed in this work which unfolding methods are suited for the P-value calculation in statistical tests. It is analyzed for distributions of Vector Boson Scattering in the channel WZ$\\,\\to\\,$WZ for fully leptonic final states. WZ$\\,\\to\\,$WZ scattering is predicted by the most successful model of particle physics, the Standard Model of Particle Physics - but was not measured yet. It is scheduled to record $100~\\mathrm{fb}^{-1}$ with the ATLAS detector in Run$~$2 at LHC. With that integrated luminosity an observation of that process, via a cross section measurement, is expected. The distributions of the transverse mass of the WZ system $M_T(WZ)$ and the transverse momentum of the Z boson $p_T^Z$ which are sensitive to deviations of the WZ$\\,\\to\\,$WZ scattering from the Standard Model are analyzed in this work. For comparisons between data and theory predictions detector effect have to be considered, for which the theory has to be folded or the data has to be unfolded. In this study, no significant advan...

  14. Unfolding Green Defense

    DEFF Research Database (Denmark)

    Larsen, Kristian Knus

    2015-01-01

    In recent years, many states have developed and implemented green solutions for defense. Building on these initiatives NATO formulated the NATO Green Defence Framework in 2014. The framework provides a broad basis for cooperation within the Alliance on green solutions for defense. This report aims...... to inform and support the further development of green solutions by unfolding how green technologies and green strategies have been developed and used to handle current security challenges. The report, initially, focuses on the security challenges that are being linked to green defense, namely fuel...... consumption in military operations, defense expenditure, energy security, and global climate change. The report then proceeds to introduce the NATO Green Defence Framework before exploring specific current uses of green technologies and green strategies for defense. The report concludes that a number...

  15. Quantum Simulations of Low Temperature High Energy Density Matter

    National Research Council Canada - National Science Library

    Voth, Gregory

    2004-01-01

    .... Using classical molecular dynamics simulations to evaluate these equilibrium properties would predict qualitatively incorrect results for low temperature solid hydrogen, because of the highly quantum...

  16. Low-temperature plasma modelling and simulation

    NARCIS (Netherlands)

    Dijk, van J.

    2011-01-01

    Since its inception in the beginning of the twentieth century, low-temperature plasma science has become a major ¿eld of science. Low-temperature plasma sources and gas discharges are found in domestic, industrial, atmospheric and extra-terrestrial settings. Examples of domestic discharges are those

  17. A genetic algorithm based method for neutron spectrum unfolding

    International Nuclear Information System (INIS)

    Suman, Vitisha; Sarkar, P.K.

    2013-03-01

    An approach to neutron spectrum unfolding based on a stochastic evolutionary search mechanism - Genetic Algorithm (GA) is presented. It is tested to unfold a set of simulated spectra, the unfolded spectra is compared to the output of a standard code FERDOR. The method was then applied to a set of measured pulse height spectrum of neutrons from the AmBe source as well as of emitted neutrons from Li(p,n) and Ag(C,n) nuclear reactions carried out in the accelerator environment. The unfolded spectra compared to the output of FERDOR show good agreement in the case of AmBe spectra and Li(p,n) spectra. In the case of Ag(C,n) spectra GA method results in some fluctuations. Necessity of carrying out smoothening of the obtained solution is also studied, which leads to approximation of the solution yielding an appropriate solution finally. Few smoothing techniques like second difference smoothing, Monte Carlo averaging, combination of both and gaussian based smoothing methods are also studied. Unfolded results obtained after inclusion of the smoothening criteria are in close agreement with the output obtained from the FERDOR code. The present method is also tested on a set of underdetermined problems, the outputs of which is compared to the unfolded spectra obtained from the FERDOR applied to a completely determined problem, shows a good match. The distribution of the unfolded spectra is also studied. Uncertainty propagation in the unfolded spectra due to the errors present in the measurement as well as the response function is also carried out. The method appears to be promising for unfolding the completely determined as well as underdetermined problems. It also has provisions to carry out the uncertainty analysis. (author)

  18. Geometrical analysis of cytochrome c unfolding

    Science.gov (United States)

    Urie, Kristopher G.; Pletneva, Ekaterina; Gray, Harry B.; Winkler, Jay R.; Kozak, John J.

    2011-01-01

    A geometrical model has been developed to study the unfolding of iso-1 cytochrome c. The model draws on the crystallographic data reported for this protein. These data were used to calculate the distance between specific residues in the folded state, and in a sequence of extended states defined by n = 3, 5, 7, 9, 11, 13, and 15 residue units. Exact calculations carried out for each of the 103 residues in the polypeptide chain demonstrate that different regions of the chain have different unfolding histories. Regions where there is a persistence of compact structures can be identified, and this geometrical characterization is fully consistent with analyses of time-resolved fluorescence energy-transfer (TrFET) data using dansyl-derivatized cysteine side-chain probes at positions 39, 50, 66, 85, and 99. The calculations were carried out assuming that different regions of the polypeptide chain unfold synchronously. To test this assumption, lattice Monte Carlo simulations were performed to study systematically the possible importance of asynchronicity. Calculations show that small departures from synchronous dynamics can arise if displacements of residues in the main body of the chain are much more sluggish than near-terminal residues.

  19. New Temperature-Insensitive Electronically-Tunable Grounded Capacitor Simulator

    OpenAIRE

    Abuelma'atti, Muhammad Taher; Khan, Muhammad Haroon

    1996-01-01

    A new circuit for simulating a grounded capacitor is presented. The circuit uses one operationalamplifier (OA), three operational-transconductance amplifiers (OTAs), and one capacitor. The realized capacitor is temperature-insensitive and electronically tunable. Experimental results are included.

  20. Influence of the initial guess spectrum in the unfolding of Bss data obtained inside a bunker of a PET cyclotron

    Energy Technology Data Exchange (ETDEWEB)

    Benavente C, J. A.; Lacerda, M. A. S.; Guimaraes, A. M.; Da Silva, T. A. [Universidade Federal de Minas Gerais, Departamento de Engenharia Nuclear, Programa de Pos-graduacao em Ciencias e Tecnicas Nucleares, Pte. Antonio Carlos 6627, Belo Horizonte 31270-901, Minas Gerais (Brazil); Vega C, H. R. [Universidad Autonoma de Zacatecas, Unidad Academica de Estudios Nucleares, Cipres No. 10, Fracc. La Penuela, 98060 Zacatecas, Zac. (Mexico)

    2015-10-15

    In a cyclotron facility is strongly advised the use of spectrometry techniques to support workplace neutron dosimetry. Bonner sphere spectrometer (Bss) is the most used for radiation protection applications. Bss data must be unfolded to determine the spectral particle fluence. Some computer codes have been utilized for this purpose. These codes allow unfolding the spectrum from the Bss count rates through different algorithms. Some iterative routines need an initial guess spectrum to start the unfolding. The adequate choice of this initial spectrum is a critical part of the process and can affect the final solution. In this work, we evaluate the influence of the initial guess spectrum in the unfolding of Bss data obtained in four points inside the bunker of a PET cyclotron. The measurements were done utilizing a modified Bss system with thermoluminescent detectors (TLDs). Codes BUNKIUT and NSDUAZ were utilized to unfold the Bss data. For the NSDUAZ the starting spectrum is automatically obtained from a library initial guess spectra. For the BUNKIUT code were utilized two different initial guess spectra: (a) a Maxwellian spectrum with temperature of 1.4 MeV and shape factor of 0.1, created with the MAXIET algorithm and; (b) the spectra obtained through simulation with the MCNPX code version 2.7. Spectra obtained with both unfold codes and with the different initial guess spectra presented epithermal and thermal neutrons due to room-return effects. However, the contribution of the fast neutron to the total fluence were quite different for the different cases studied. These differences highlight the importance of an appropriate choice of an initial guess spectra for the quality of the results. (Author)

  1. Influence of the initial guess spectrum in the unfolding of Bss data obtained inside a bunker of a PET cyclotron

    International Nuclear Information System (INIS)

    Benavente C, J. A.; Lacerda, M. A. S.; Guimaraes, A. M.; Da Silva, T. A.; Vega C, H. R.

    2015-10-01

    In a cyclotron facility is strongly advised the use of spectrometry techniques to support workplace neutron dosimetry. Bonner sphere spectrometer (Bss) is the most used for radiation protection applications. Bss data must be unfolded to determine the spectral particle fluence. Some computer codes have been utilized for this purpose. These codes allow unfolding the spectrum from the Bss count rates through different algorithms. Some iterative routines need an initial guess spectrum to start the unfolding. The adequate choice of this initial spectrum is a critical part of the process and can affect the final solution. In this work, we evaluate the influence of the initial guess spectrum in the unfolding of Bss data obtained in four points inside the bunker of a PET cyclotron. The measurements were done utilizing a modified Bss system with thermoluminescent detectors (TLDs). Codes BUNKIUT and NSDUAZ were utilized to unfold the Bss data. For the NSDUAZ the starting spectrum is automatically obtained from a library initial guess spectra. For the BUNKIUT code were utilized two different initial guess spectra: (a) a Maxwellian spectrum with temperature of 1.4 MeV and shape factor of 0.1, created with the MAXIET algorithm and; (b) the spectra obtained through simulation with the MCNPX code version 2.7. Spectra obtained with both unfold codes and with the different initial guess spectra presented epithermal and thermal neutrons due to room-return effects. However, the contribution of the fast neutron to the total fluence were quite different for the different cases studied. These differences highlight the importance of an appropriate choice of an initial guess spectra for the quality of the results. (Author)

  2. Temperature dependence of dose rate laser simulation adequacy

    International Nuclear Information System (INIS)

    Skorobogatov, P.K.; Nikiforov, A.Y.; Demidov, A.A.

    1999-01-01

    2-D numerical modeling was carried out to analyze the temperature dependence of dose rate laser simulation adequacy in application to p-n junction ionising current. Experimental validation was performed using test structure in the temperature range of 0 to 100 deg.C. (authors)

  3. Applied multidimensional scaling and unfolding

    CERN Document Server

    Borg, Ingwer; Mair, Patrick

    2018-01-01

    This book introduces multidimensional scaling (MDS) and unfolding as data analysis techniques for applied researchers. MDS is used for the analysis of proximity data on a set of objects, representing the data as distances between points in a geometric space (usually of two dimensions). Unfolding is a related method that maps preference data (typically evaluative ratings of different persons on a set of objects) as distances between two sets of points (representing the persons and the objects, resp.). This second edition has been completely revised to reflect new developments and the coverage of unfolding has also been substantially expanded. Intended for applied researchers whose main interests are in using these methods as tools for building substantive theories, it discusses numerous applications (classical and recent), highlights practical issues (such as evaluating model fit), presents ways to enforce theoretical expectations for the scaling solutions, and addresses the typical mistakes that MDS/unfoldin...

  4. Iterative nonlinear unfolding code: TWOGO

    International Nuclear Information System (INIS)

    Hajnal, F.

    1981-03-01

    a new iterative unfolding code, TWOGO, was developed to analyze Bonner sphere neutron measurements. The code includes two different unfolding schemes which alternate on successive iterations. The iterative process can be terminated either when the ratio of the coefficient of variations in terms of the measured and calculated responses is unity, or when the percentage difference between the measured and evaluated sphere responses is less than the average measurement error. The code was extensively tested with various known spectra and real multisphere neutron measurements which were performed inside the containments of pressurized water reactors

  5. Neutron spectrum unfolding: Pt. 2

    International Nuclear Information System (INIS)

    Matiullah; Wiyaja, D.S.; Berzonis, M.A.; Bondars, H.; Lapenas, A.A.; Kudo, K.; Majeed, A.; Durrani, S.A.

    1991-01-01

    In Part I of this paper, we described the use of the computer code SAIPS in neutron spectrum unfolding. Here in Part II, we present our experimental work carried out to study the shape of the neutron spectrum in different experimental channels of a 5 MW light-water cooled and moderated research reactor. The spectral neutron flux was determined using various fission foils (placed in close contact with mica track detectors) and activation detectors. From the measured activities, the neutron spectrum was unfolded by SAIPS. (author)

  6. Simulation of Temperature Field in HDPE Pipe Thermal Welding

    Directory of Open Access Journals (Sweden)

    LIU Li-jun

    2017-04-01

    Full Text Available For high density polyethylene pipe connection,welding technology is the key of the high density engineering plastic pressure pipe safety. And the temperature distribution in the welding process has a very important influence on the welding quality. Polyethylene pipe weld joints of one dimensional unsteady overall heat transfer model is established by MARC software and simulates temperature field and stress field distribution of the welding process,and the thermocouple temperature automatic acquisition system of welding temperature field changes were detected,and compared by simulation and experiment .The results show that,at the end of the heating,the temperature of the pipe does not reach the maximum,but reached the maximum at 300 s,which indicates that the latent heat of phase change in the process of pressure welding. In the process of pressure welding, the axial stress of the pipe is gradually changed from tensile stress to compressive stress.

  7. Simulating the temperature noise in fast reactor fuel assemblies

    International Nuclear Information System (INIS)

    Kebadze, B.V.; Pykhtina, T.V.; Tarasko, M.Z.

    1987-01-01

    Characteristics of temperature noise at various modes of coolant flow in fast reactor fuel assemblies (FA) and for different points of sensor installation are investigated. Stationary mode of coolant flow and mode with a partial overlapping of FA through cross section, resulting in local temperature increase and sodium boiling, are considered. Numerical simulation permits to evaluate time characteristicsof temperature noise and to formulate requirements for dynamic characteristics of the sensors, and also to clarify the dependence of coolant distribution parameters on the sensor location and peculiarities of stationary temperature profile

  8. Temperature-dependent errors in nuclear lattice simulations

    International Nuclear Information System (INIS)

    Lee, Dean; Thomson, Richard

    2007-01-01

    We study the temperature dependence of discretization errors in nuclear lattice simulations. We find that for systems with strong attractive interactions the predominant error arises from the breaking of Galilean invariance. We propose a local 'well-tempered' lattice action which eliminates much of this error. The well-tempered action can be readily implemented in lattice simulations for nuclear systems as well as cold atomic Fermi systems

  9. Simulation of Temperature Fluctuations in Stirling Engine Regenerator Matrices

    DEFF Research Database (Denmark)

    Andersen, Stig Kildegaard; Carlsen, Henrik; Thomsen, Per Grove

    2003-01-01

    The objective of this study has been to create a model for studying the effects of fluctuations in regenerator matrix temperatures on Stirling engine performance. A one-dimensional model with axial discretisation of engine components has been formulated using the balance equations for mass, energy...... and accurately calculated. Simulation results have been compared to experimental data for a 9 kW Stirling engine and reasonable agreement has been found over a wide range of operating conditions using Helium or Nitrogen as working gas. Simulation results indicate that fluctuations in the regenerator matrix...... temperatures have significant impact on the regenerator loss, the engine power output, and the cycle efficiency....

  10. Observed and simulated temperature extremes during the recent warming hiatus

    International Nuclear Information System (INIS)

    Sillmann, Jana; Donat, Markus G; Fyfe, John C; Zwiers, Francis W

    2014-01-01

    The discrepancy between recent observed and simulated trends in global mean surface temperature has provoked a debate about possible causes and implications for future climate change projections. However, little has been said in this discussion about observed and simulated trends in global temperature extremes. Here we assess trend patterns in temperature extremes and evaluate the consistency between observed and simulated temperature extremes over the past four decades (1971–2010) in comparison to the recent 15 years (1996–2010). We consider the coldest night and warmest day in a year in the observational dataset HadEX2 and in the current generation of global climate models (CMIP5). In general, the observed trends fall within the simulated range of trends, with better consistency for the longer period. Spatial trend patterns differ for the warm and cold extremes, with the warm extremes showing continuous positive trends across the globe and the cold extremes exhibiting a coherent cooling pattern across the Northern Hemisphere mid-latitudes that has emerged in the recent 15 years and is not reproduced by the models. This regional inconsistency between models and observations might be a key to understanding the recent hiatus in global mean temperature warming. (letters)

  11. [Unfolding item response model using best-worst scaling].

    Science.gov (United States)

    Ikehara, Kazuya

    2015-02-01

    In attitude measurement and sensory tests, the unfolding model is typically used. In this model, response probability is formulated by the distance between the person and the stimulus. In this study, we proposed an unfolding item response model using best-worst scaling (BWU model), in which a person chooses the best and worst stimulus among repeatedly presented subsets of stimuli. We also formulated an unfolding model using best scaling (BU model), and compared the accuracy of estimates between the BU and BWU models. A simulation experiment showed that the BWU modell performed much better than the BU model in terms of bias and root mean square errors of estimates. With reference to Usami (2011), the proposed models were apllied to actual data to measure attitudes toward tardiness. Results indicated high similarity between stimuli estimates generated with the proposed models and those of Usami (2011).

  12. Temperature field simulation of complex structures in fire environment

    International Nuclear Information System (INIS)

    Li Weifen; Hao Zhiming; Li Minghai

    2010-01-01

    In this paper, the typical model of the system of dangerous goods - steel - wood composite structure including components of explosives is used as the research object. Using MARC program, the temperature field of the structure in the fire environment is simulated. Radiation, conduction and convection heat transfer within the gap of the structure are taken into account, contact heat transfer is also considered. The phenomenon of thermal decomposition of wood in high temperature is deal with by equivalent method. The results show that the temperature of the explosives is not high in the fire environment. The timber inside the composite structure has played a very good insulation effect of explosives.

  13. Enthalpy-entropy compensation in protein unfolding

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    Enthalpy-entropy compensation was found to be a universal law in protein unfolding based on over 3 000 experimental data. Water molecular reorganization accompanying the protein unfolding was suggested as the origin of the enthalpy-entropy compensation in protein unfolding. It is indicated that the enthalpy-entropy compensation constitutes the physical foundation that satisfies the biological need of the small free energy changes in protein unfolding, without the sacrifice of the bio-diversity of proteins. The enthalpy-entropy compensation theory proposed herein also provides valuable insights into the Privalov's puzzle of enthalpy and entropy convergence in protein unfolding.

  14. Unfolding four-helix bundles

    Science.gov (United States)

    Gray, Harry B.; Winkler, Jay R.; Kozak, John J.

    2011-03-01

    A geometrical model has been developed to describe the early stages of unfolding of cytochromes c‧ and c-b562 . Calculations are based on a step-wise extension of the polypeptide chain subject to the constraint that the spatial relationship among the residues of each triplet is fixed by the native-state crystallographic data. The response of each protein to these structural perturbations allows the evolution of each of the four helices in these two proteins to be differentiated. It is found that the two external helices in c‧ unfold before its two internal helices, whereas exactly the opposite behaviour is demonstrated by c-b562 . Each of these cytochromes has an extended, internal, non-helical ('turning') region that initially lags behind the most labile helix but then, at a certain stage (identified for each cytochrome), unravels before any of the four helices present in the native structure. It is believed that these predictions will be useful in guiding future experimental studies on the unfolding of these two cytochromes.

  15. Deep Unfolding for Topic Models.

    Science.gov (United States)

    Chien, Jen-Tzung; Lee, Chao-Hsi

    2018-02-01

    Deep unfolding provides an approach to integrate the probabilistic generative models and the deterministic neural networks. Such an approach is benefited by deep representation, easy interpretation, flexible learning and stochastic modeling. This study develops the unsupervised and supervised learning of deep unfolded topic models for document representation and classification. Conventionally, the unsupervised and supervised topic models are inferred via the variational inference algorithm where the model parameters are estimated by maximizing the lower bound of logarithm of marginal likelihood using input documents without and with class labels, respectively. The representation capability or classification accuracy is constrained by the variational lower bound and the tied model parameters across inference procedure. This paper aims to relax these constraints by directly maximizing the end performance criterion and continuously untying the parameters in learning process via deep unfolding inference (DUI). The inference procedure is treated as the layer-wise learning in a deep neural network. The end performance is iteratively improved by using the estimated topic parameters according to the exponentiated updates. Deep learning of topic models is therefore implemented through a back-propagation procedure. Experimental results show the merits of DUI with increasing number of layers compared with variational inference in unsupervised as well as supervised topic models.

  16. Simulations of tokamak disruptions including self-consistent temperature evolution

    International Nuclear Information System (INIS)

    Bondeson, A.

    1986-01-01

    Three-dimensional simulations of tokamaks have been carried out, including self-consistent temperature evolution with a highly anisotropic thermal conductivity. The simulations extend over the transport time-scale and address the question of how disruptive current profiles arise at low-q or high-density operation. Sharply defined disruptive events are triggered by the m/n=2/1 resistive tearing mode, which is mainly affected by local current gradients near the q=2 surface. If the global current gradient between q=2 and q=1 is sufficiently steep, the m=2 mode starts a shock which accelerates towards the q=1 surface, leaving stochastic fields, a flattened temperature profile and turbulent plasma behind it. For slightly weaker global current gradients, a shock may form, but it will dissipate before reaching q=1 and may lead to repetitive minidisruptions which flatten the temperature profile in a region inside the q=2 surface. (author)

  17. BUMS--Bonner sphere Unfolding Made Simple an HTML based multisphere neutron spectrometer unfolding package

    CERN Document Server

    Sweezy, J; Veinot, K

    2002-01-01

    A new multisphere neutron spectrometer unfolding package, Bonner sphere Unfolding Made Simple (BUMS) has been developed that uses an HTML interface to simplify data input and code execution for the novice and the advanced user. This new unfolding package combines the unfolding algorithms contained in other popular unfolding codes under one easy to use interface. The interface makes use of web browsing software to provide a graphical user interface to the unfolding algorithms. BUMS integrates the SPUNIT, BON, MAXIET, and SAND-II unfolding algorithms into a single package. This package also includes a library of 14 response matrices, 58 starting spectra, and 24 dose and detector responses. BUMS has several improvements beyond the addition of unfolding algorithms. It has the ability to search for the most appropriate starting spectra. Also, plots of the unfolded neutron spectra are automatically generated. The BUMS package runs via a web server and may be accessed by any computer with access to the Internet at h...

  18. Simulation of oat development cycle by photoperiod and temperature

    Directory of Open Access Journals (Sweden)

    Rubia D. Mantai

    Full Text Available ABSTRACT The simulation of oat development cycle can be used in the planning of agricultural practices. The aim of the study was to simulate and validate the duration of oat development cycle by photoperiod, temperature and coefficients of development of wheat for use in the WE-Streck model, considering different doses of N-fertilizer and systems of succession of high and low C/N ratio. The study was conducted in 2015 in a randomized block design with four replicates in a 4 x 2 factorial scheme, corresponding to N rates (0, 30, 60 and 120 kg ha-1 and oat cultivars (Barbarasul and Brisasul, respectively, in the soybean/oat and maize/oat systems. The duration of the stages from emergence to anthesis and from anthesis to maturation of oats was simulated in the WE-Streck model. The minimum, optimum and maximum temperatures that effectively simulate the oat development cycle were 4, 22 and 30 °C from emergence to anthesis and 15, 25 and 35 °C from anthesis to maturation, respectively. The intermediate-cycle oat development was efficiently simulated by the WE-Streck model using coefficients developed for wheat, with vegetative and reproductive cycles estimated at 89 and 43 days, respectively.

  19. Simulating the moderating effect of a lake on downwind temperatures

    Science.gov (United States)

    Bill, R. G., Jr.; Chen, E.; Sutherland, R. A.; Bartholic, J. F.

    1979-01-01

    A steady-state, two-dimensional numerical model is used to simulate air temperatures and humidity downwind of a lake at night. Thermal effects of the lake were modelled for the case of moderate and low surface winds under the cold-air advective conditions that occur following the passage of a cold front. Surface temperatures were found to be in good agreement with observations. A comparison of model results with thermal imagery indicated the model successfully predicts the downwind distance for which thermal effects due to the lake are significant.

  20. Simulation of temperature distribution in tumor Photothermal treatment

    Science.gov (United States)

    Zhang, Xiyang; Qiu, Shaoping; Wu, Shulian; Li, Zhifang; Li, Hui

    2018-02-01

    The light transmission in biological tissue and the optical properties of biological tissue are important research contents of biomedical photonics. It is of great theoretical and practical significance in medical diagnosis and light therapy of disease. In this paper, the temperature feedback-controller was presented for monitoring photothermal treatment in realtime. Two-dimensional Monte Carlo (MC) and diffuse approximation were compared and analyzed. The results demonstrated that diffuse approximation using extrapolated boundary conditions by finite element method is a good approximation to MC simulation. Then in order to minimize thermal damage, real-time temperature monitoring was appraised by proportional-integral-differential (PID) controller in the process of photothermal treatment.

  1. Solvent Effects on Protein Folding/Unfolding

    Science.gov (United States)

    García, A. E.; Hillson, N.; Onuchic, J. N.

    Pressure effects on the hydrophobic potential of mean force led Hummer et al. to postulate a model for pressure denaturation of proteins in which denaturation occurs by means of water penetration into the protein interior, rather than by exposing the protein hydrophobic core to the solvent --- commonly used to describe temperature denaturation. We study the effects of pressure in protein folding/unfolding kinetics in an off-lattice minimalist model of a protein in which pressure effects have been incorporated by means of the pair-wise potential of mean force of hydrophobic groups in water. We show that pressure slows down the kinetics of folding by decreasing the reconfigurational diffusion coefficient and moves the location of the folding transition state.

  2. Amyloid protein unfolding and insertion kinetics on neuronal membrane mimics

    Science.gov (United States)

    Qiu, Liming; Buie, Creighton; Vaughn, Mark; Cheng, Kwan

    2010-03-01

    Atomistic details of beta-amyloid (Aβ ) protein unfolding and lipid interaction kinetics mediated by the neuronal membrane surface are important for developing new therapeutic strategies to prevent and cure Alzheimer's disease. Using all-atom MD simulations, we explored the early unfolding and insertion kinetics of 40 and 42 residue long Aβ in binary lipid mixtures with and without cholesterol that mimic the cholesterol-depleted and cholesterol-enriched lipid nanodomains of neurons. The protein conformational transition kinetics was evaluated from the secondary structure profile versus simulation time plot. The extent of membrane disruption was examined by the calculated order parameters of lipid acyl chains and cholesterol fused rings as well as the density profiles of water and lipid headgroups at defined regions across the lipid bilayer from our simulations. Our results revealed that both the cholesterol content and the length of the protein affect the protein-insertion and membrane stability in our model lipid bilayer systems.

  3. Modelling guidelines for core exit temperature simulations with system codes

    Energy Technology Data Exchange (ETDEWEB)

    Freixa, J., E-mail: jordi.freixa-terradas@upc.edu [Department of Physics and Nuclear Engineering, Technical University of Catalonia (UPC) (Spain); Paul Scherrer Institut (PSI), 5232 Villigen (Switzerland); Martínez-Quiroga, V., E-mail: victor.martinez@nortuen.com [Department of Physics and Nuclear Engineering, Technical University of Catalonia (UPC) (Spain); Zerkak, O., E-mail: omar.zerkak@psi.ch [Paul Scherrer Institut (PSI), 5232 Villigen (Switzerland); Reventós, F., E-mail: francesc.reventos@upc.edu [Department of Physics and Nuclear Engineering, Technical University of Catalonia (UPC) (Spain)

    2015-05-15

    Highlights: • Core exit temperature is used in PWRs as an indication of core heat up. • Modelling guidelines of CET response with system codes. • Modelling of heat transfer processes in the core and UP regions. - Abstract: Core exit temperature (CET) measurements play an important role in the sequence of actions under accidental conditions in pressurized water reactors (PWR). Given the difficulties in placing measurements in the core region, CET readings are used as criterion for the initiation of accident management (AM) procedures because they can indicate a core heat up scenario. However, the CET responses have some limitation in detecting inadequate core cooling and core uncovery simply because the measurement is not placed inside the core. Therefore, it is of main importance in the field of nuclear safety for PWR power plants to assess the capabilities of system codes for simulating the relation between the CET and the peak cladding temperature (PCT). The work presented in this paper intends to address this open question by making use of experimental work at integral test facilities (ITF) where experiments related to the evolution of the CET and the PCT during transient conditions have been carried out. In particular, simulations of two experiments performed at the ROSA/LSTF and PKL facilities are presented. The two experiments are part of a counterpart exercise between the OECD/NEA ROSA-2 and OECD/NEA PKL-2 projects. The simulations are used to derive guidelines in how to correctly reproduce the CET response during a core heat up scenario. Three aspects have been identified to be of main importance: (1) the need for a 3-dimensional representation of the core and Upper Plenum (UP) regions in order to model the heterogeneity of the power zones and axial areas, (2) the detailed representation of the active and passive heat structures, and (3) the use of simulated thermocouples instead of steam temperatures to represent the CET readings.

  4. Evolution and thermodynamics of the slow unfolding of hyperstable monomeric proteins

    Directory of Open Access Journals (Sweden)

    Koga Yuichi

    2010-07-01

    Full Text Available Abstract Background The unfolding speed of some hyperthermophilic proteins is dramatically lower than that of their mesostable homologs. Ribonuclease HII from the hyperthermophilic archaeon Thermococcus kodakaraensis (Tk-RNase HII is stabilized by its remarkably slow unfolding rate, whereas RNase HI from the thermophilic bacterium Thermus thermophilus (Tt-RNase HI unfolds rapidly, comparable with to that of RNase HI from Escherichia coli (Ec-RNase HI. Results To clarify whether the difference in the unfolding rate is due to differences in the types of RNase H or differences in proteins from archaea and bacteria, we examined the equilibrium stability and unfolding reaction of RNases HII from the hyperthermophilic bacteria Thermotoga maritima (Tm-RNase HII and Aquifex aeolicus (Aa-RNase HII and RNase HI from the hyperthermophilic archaeon Sulfolobus tokodaii (Sto-RNase HI. These proteins from hyperthermophiles are more stable than Ec-RNase HI over all the temperature ranges examined. The observed unfolding speeds of all hyperstable proteins at the different denaturant concentrations studied are much lower than those of Ec-RNase HI, which is in accordance with the familiar slow unfolding of hyperstable proteins. However, the unfolding rate constants of these RNases H in water are dispersed, and the unfolding rate constant of thermophilic archaeal proteins is lower than that of thermophilic bacterial proteins. Conclusions These results suggest that the nature of slow unfolding of thermophilic proteins is determined by the evolutionary history of the organisms involved. The unfolding rate constants in water are related to the amount of buried hydrophobic residues in the tertiary structure.

  5. Simulations of dimensionally reduced effective theories of high temperature QCD

    CERN Document Server

    Hietanen, Ari

    Quantum chromodynamics (QCD) is the theory describing interaction between quarks and gluons. At low temperatures, quarks are confined forming hadrons, e.g. protons and neutrons. However, at extremely high temperatures the hadrons break apart and the matter transforms into plasma of individual quarks and gluons. In this theses the quark gluon plasma (QGP) phase of QCD is studied using lattice techniques in the framework of dimensionally reduced effective theories EQCD and MQCD. Two quantities are in particular interest: the pressure (or grand potential) and the quark number susceptibility. At high temperatures the pressure admits a generalised coupling constant expansion, where some coefficients are non-perturbative. We determine the first such contribution of order g^6 by performing lattice simulations in MQCD. This requires high precision lattice calculations, which we perform with different number of colors N_c to obtain N_c-dependence on the coefficient. The quark number susceptibility is studied by perf...

  6. A Computational Framework for Efficient Low Temperature Plasma Simulations

    Science.gov (United States)

    Verma, Abhishek Kumar; Venkattraman, Ayyaswamy

    2016-10-01

    Over the past years, scientific computing has emerged as an essential tool for the investigation and prediction of low temperature plasmas (LTP) applications which includes electronics, nanomaterial synthesis, metamaterials etc. To further explore the LTP behavior with greater fidelity, we present a computational toolbox developed to perform LTP simulations. This framework will allow us to enhance our understanding of multiscale plasma phenomenon using high performance computing tools mainly based on OpenFOAM FVM distribution. Although aimed at microplasma simulations, the modular framework is able to perform multiscale, multiphysics simulations of physical systems comprises of LTP. Some salient introductory features are capability to perform parallel, 3D simulations of LTP applications on unstructured meshes. Performance of the solver is tested based on numerical results assessing accuracy and efficiency of benchmarks for problems in microdischarge devices. Numerical simulation of microplasma reactor at atmospheric pressure with hemispherical dielectric coated electrodes will be discussed and hence, provide an overview of applicability and future scope of this framework.

  7. Simulating future water temperatures in the North Santiam River, Oregon

    Science.gov (United States)

    Buccola, Norman; Risley, John C.; Rounds, Stewart A.

    2016-01-01

    A previously calibrated two-dimensional hydrodynamic and water-quality model (CE-QUAL-W2) of Detroit Lake in western Oregon was used in conjunction with inflows derived from Precipitation-Runoff Modeling System (PRMS) hydrologic models to examine in-lake and downstream water temperature effects under future climate conditions. Current and hypothetical operations and structures at Detroit Dam were imposed on boundary conditions derived from downscaled General Circulation Models in base (1990–1999) and future (2059–2068) periods. Compared with the base period, future air temperatures were about 2 °C warmer year-round. Higher air temperature and lower precipitation under the future period resulted in a 23% reduction in mean annual PRMS-simulated discharge and a 1 °C increase in mean annual estimated stream temperatures flowing into the lake compared to the base period. Simulations incorporating current operational rules and minimum release rates at Detroit Dam to support downstream habitat, irrigation, and water supply during key times of year resulted in lower future lake levels. That scenario results in a lake level that is above the dam’s spillway crest only about half as many days in the future compared to historical frequencies. Managing temperature downstream of Detroit Dam depends on the ability to blend warmer water from the lake’s surface with cooler water from deep in the lake, and the spillway is an important release point near the lake’s surface. Annual average in-lake and release temperatures from Detroit Lake warmed 1.1 °C and 1.5 °C from base to future periods under present-day dam operational rules and fill schedules. Simulated dam operations such as beginning refill of the lake 30 days earlier or reducing minimum release rates (to keep more water in the lake to retain the use of the spillway) mitigated future warming to 0.4 and 0.9 °C below existing operational scenarios during the critical autumn spawning period for endangered

  8. Simulating future water temperatures in the North Santiam River, Oregon

    Science.gov (United States)

    Buccola, Norman L.; Risley, John C.; Rounds, Stewart A.

    2016-04-01

    A previously calibrated two-dimensional hydrodynamic and water-quality model (CE-QUAL-W2) of Detroit Lake in western Oregon was used in conjunction with inflows derived from Precipitation-Runoff Modeling System (PRMS) hydrologic models to examine in-lake and downstream water temperature effects under future climate conditions. Current and hypothetical operations and structures at Detroit Dam were imposed on boundary conditions derived from downscaled General Circulation Models in base (1990-1999) and future (2059-2068) periods. Compared with the base period, future air temperatures were about 2 °C warmer year-round. Higher air temperature and lower precipitation under the future period resulted in a 23% reduction in mean annual PRMS-simulated discharge and a 1 °C increase in mean annual estimated stream temperatures flowing into the lake compared to the base period. Simulations incorporating current operational rules and minimum release rates at Detroit Dam to support downstream habitat, irrigation, and water supply during key times of year resulted in lower future lake levels. That scenario results in a lake level that is above the dam's spillway crest only about half as many days in the future compared to historical frequencies. Managing temperature downstream of Detroit Dam depends on the ability to blend warmer water from the lake's surface with cooler water from deep in the lake, and the spillway is an important release point near the lake's surface. Annual average in-lake and release temperatures from Detroit Lake warmed 1.1 °C and 1.5 °C from base to future periods under present-day dam operational rules and fill schedules. Simulated dam operations such as beginning refill of the lake 30 days earlier or reducing minimum release rates (to keep more water in the lake to retain the use of the spillway) mitigated future warming to 0.4 and 0.9 °C below existing operational scenarios during the critical autumn spawning period for endangered salmonids. A

  9. Temperature Field Simulation of Powder Sintering Process with ANSYS

    Science.gov (United States)

    He, Hongxiu; Wang, Jun; Li, Shuting; Chen, Zhilong; Sun, Jinfeng; You, Ying

    2018-03-01

    Aiming at the “spheroidization phenomenon” in the laser sintering of metal powder and other quality problems of the forming parts due to the thermal effect, the finite element model of the three-dimensional transient metal powder was established by using the atomized iron powder as the research object. The simulation of the mobile heat source was realized by means of parametric design. The distribution of the temperature field during the sintering process under different laser power and different spot sizes was simulated by ANSYS software under the condition of fully considering the influence of heat conduction, thermal convection, thermal radiation and thermophysical parameters. The influence of these factors on the actual sintering process was also analyzed, which provides an effective way for forming quality control.

  10. Topics in the numerical simulation of high temperature flows

    International Nuclear Information System (INIS)

    Cheret, R.; Dautray, R.; Desgraz, J.C.; Mercier, B.; Meurant, G.; Ovadia, J.; Sitt, B.

    1984-06-01

    In the fields of inertial confinement fusion, astrophysics, detonation, or other high energy phenomena, one has to deal with multifluid flows involving high temperatures, high speeds and strong shocks initiated e.g. by chemical reactions or even by thermonuclear reactions. The simulation of multifluid flows is reviewed: first are Lagrangian methods which have been successfully applied in the past. Then we describe our experience with newer adaptive mesh methods, originally designed to increase the accuracy of Lagrangian methods. Finally, some facts about Eulerian methods are recalled, with emphasis on the EAD scheme which has been recently extended to the elasto-plastic case. High temperature flows is then considered, described by the equations of radiation hydrodynamics. We show how conservation of energy can be preserved while solving the radiative transfer equation via the Monte Carlo method. For detonation, some models, introduced to describe the initiation of detonation in heterogeneous explosives. Finally we say a few words about instability of these flows

  11. Numerical simulation of realistic high-temperature superconductors

    International Nuclear Information System (INIS)

    1997-01-01

    One of the main obstacles in the development of practical high-temperature superconducting (HTS) materials is dissipation, caused by the motion of magnetic flux quanta called vortices. Numerical simulations provide a promising new approach for studying these vortices. By exploiting the extraordinary memory and speed of massively parallel computers, researchers can obtain the extremely fine temporal and spatial resolution needed to model complex vortex behavior. The results may help identify new mechanisms to increase the current-capability capabilities and to predict the performance characteristics of HTS materials intended for industrial applications

  12. A linear iterative unfolding method

    International Nuclear Information System (INIS)

    László, András

    2012-01-01

    A frequently faced task in experimental physics is to measure the probability distribution of some quantity. Often this quantity to be measured is smeared by a non-ideal detector response or by some physical process. The procedure of removing this smearing effect from the measured distribution is called unfolding, and is a delicate problem in signal processing, due to the well-known numerical ill behavior of this task. Various methods were invented which, given some assumptions on the initial probability distribution, try to regularize the unfolding problem. Most of these methods definitely introduce bias into the estimate of the initial probability distribution. We propose a linear iterative method (motivated by the Neumann series / Landweber iteration known in functional analysis), which has the advantage that no assumptions on the initial probability distribution is needed, and the only regularization parameter is the stopping order of the iteration, which can be used to choose the best compromise between the introduced bias and the propagated statistical and systematic errors. The method is consistent: 'binwise' convergence to the initial probability distribution is proved in absence of measurement errors under a quite general condition on the response function. This condition holds for practical applications such as convolutions, calorimeter response functions, momentum reconstruction response functions based on tracking in magnetic field etc. In presence of measurement errors, explicit formulae for the propagation of the three important error terms is provided: bias error (distance from the unknown to-be-reconstructed initial distribution at a finite iteration order), statistical error, and systematic error. A trade-off between these three error terms can be used to define an optimal iteration stopping criterion, and the errors can be estimated there. We provide a numerical C library for the implementation of the method, which incorporates automatic

  13. Uncertainty analysis of dosimetry spectrum unfolding

    International Nuclear Information System (INIS)

    Perey, F.G.

    1977-01-01

    The propagation of uncertainties in the input data is analyzed for the usual dosimetry unfolding solution. A new formulation of the dosimetry unfolding problem is proposed in which the most likely value of the spectrum is obtained. The relationship of this solution to the usual one is discussed

  14. Folding and unfolding pathway of chaperonin GroEL monomer and elucidation of thermodynamic parameters.

    Science.gov (United States)

    Puri, Sarita; Chaudhuri, Tapan K

    2017-03-01

    The conformation and thermodynamic stability of monomeric GroEL were studied by CD and fluorescence spectroscopy. GroEL denaturation with urea and dilution in buffer leads to formation of a folded GroEL monomer. The monomeric nature of this protein was verified by size-exclusion chromatography and native PAGE. It has a well-defined secondary and tertiary structure, folding activity (prevention of aggregation) for substrate protein and is resistant to proteolysis. Being a properly folded and reversibly refoldable, monomeric GroEL is amenable for the study of thermodynamic stability by unfolding transition methods. We present the equilibrium unfolding of monomeric GroEL as studied by urea and heat mediated unfolding processes. The urea mediated unfolding shows two transitions and a single transition in the heat mediated unfolding process. In the case of thermal unfolding, some residual structure unfolds at a higher temperature (70-75°C). The process of folding/unfolding is reversible in both cases. Analysis of folding/unfolding data provides a measure of ΔG NU H 2 O , T m , ΔH van and ΔS van of monomeric GroEL. The thermodynamic stability parameter ΔG NU H 2 O is similar with both CD and intrinsic fluorescence i.e. 7.10±1.0kcal/mol. The calculated T m , ΔH van and ΔS van from the thermal unfolding transition is 46±0.5°C, 43.3±0.1kcal/mol and 143.9±0.1cal/mol/k respectively. Copyright © 2016 Elsevier B.V. All rights reserved.

  15. Temperature dependent simulation of diamond depleted Schottky PIN diodes

    International Nuclear Information System (INIS)

    Hathwar, Raghuraj; Dutta, Maitreya; Chowdhury, Srabanti; Goodnick, Stephen M.; Koeck, Franz A. M.; Nemanich, Robert J.

    2016-01-01

    Diamond is considered as an ideal material for high field and high power devices due to its high breakdown field, high lightly doped carrier mobility, and high thermal conductivity. The modeling and simulation of diamond devices are therefore important to predict the performances of diamond based devices. In this context, we use Silvaco ® Atlas, a drift-diffusion based commercial software, to model diamond based power devices. The models used in Atlas were modified to account for both variable range and nearest neighbor hopping transport in the impurity bands associated with high activation energies for boron doped and phosphorus doped diamond. The models were fit to experimentally reported resistivity data over a wide range of doping concentrations and temperatures. We compare to recent data on depleted diamond Schottky PIN diodes demonstrating low turn-on voltages and high reverse breakdown voltages, which could be useful for high power rectifying applications due to the low turn-on voltage enabling high forward current densities. Three dimensional simulations of the depleted Schottky PIN diamond devices were performed and the results are verified with experimental data at different operating temperatures

  16. Temperature dependent simulation of diamond depleted Schottky PIN diodes

    Science.gov (United States)

    Hathwar, Raghuraj; Dutta, Maitreya; Koeck, Franz A. M.; Nemanich, Robert J.; Chowdhury, Srabanti; Goodnick, Stephen M.

    2016-06-01

    Diamond is considered as an ideal material for high field and high power devices due to its high breakdown field, high lightly doped carrier mobility, and high thermal conductivity. The modeling and simulation of diamond devices are therefore important to predict the performances of diamond based devices. In this context, we use Silvaco® Atlas, a drift-diffusion based commercial software, to model diamond based power devices. The models used in Atlas were modified to account for both variable range and nearest neighbor hopping transport in the impurity bands associated with high activation energies for boron doped and phosphorus doped diamond. The models were fit to experimentally reported resistivity data over a wide range of doping concentrations and temperatures. We compare to recent data on depleted diamond Schottky PIN diodes demonstrating low turn-on voltages and high reverse breakdown voltages, which could be useful for high power rectifying applications due to the low turn-on voltage enabling high forward current densities. Three dimensional simulations of the depleted Schottky PIN diamond devices were performed and the results are verified with experimental data at different operating temperatures

  17. Temperature dependent simulation of diamond depleted Schottky PIN diodes

    Energy Technology Data Exchange (ETDEWEB)

    Hathwar, Raghuraj; Dutta, Maitreya; Chowdhury, Srabanti; Goodnick, Stephen M. [Department of Electrical Engineering, Arizona State University, Tempe, Arizona 85287-8806 (United States); Koeck, Franz A. M.; Nemanich, Robert J. [Department of Physics, Arizona State University, Tempe, Arizona 85287-8806 (United States)

    2016-06-14

    Diamond is considered as an ideal material for high field and high power devices due to its high breakdown field, high lightly doped carrier mobility, and high thermal conductivity. The modeling and simulation of diamond devices are therefore important to predict the performances of diamond based devices. In this context, we use Silvaco{sup ®} Atlas, a drift-diffusion based commercial software, to model diamond based power devices. The models used in Atlas were modified to account for both variable range and nearest neighbor hopping transport in the impurity bands associated with high activation energies for boron doped and phosphorus doped diamond. The models were fit to experimentally reported resistivity data over a wide range of doping concentrations and temperatures. We compare to recent data on depleted diamond Schottky PIN diodes demonstrating low turn-on voltages and high reverse breakdown voltages, which could be useful for high power rectifying applications due to the low turn-on voltage enabling high forward current densities. Three dimensional simulations of the depleted Schottky PIN diamond devices were performed and the results are verified with experimental data at different operating temperatures.

  18. Computer Simulation Studies of Ion Channels at High Temperatures

    Science.gov (United States)

    Song, Hyun Deok

    The gramicidin channel is the smallest known biological ion channel, and it exhibits cation selectivity. Recently, Dr. John Cuppoletti's group at the University of Cincinnati showed that the gramicidin channel can function at high temperatures (360 ˜ 380K) with significant currents. This finding may have significant implications for fuel cell technology. In this thesis, we have examined the gramicidin channel at 300K, 330K, and 360K by computer simulation. We have investigated how the temperature affects the current and differences in magnitude of free energy between the two gramicidin forms, the helical dimer (HD) and the double helix (DH). A slight decrease of the free energy barrier inside the gramicidin channel and increased diffusion at high temperatures result in an increase of current. An applied external field of 0.2V/nm along the membrane normal results in directly observable ion transport across the channels at high temperatures for both HD and DH forms. We found that higher temperatures also affect the probability distribution of hydrogen bonds, the bending angle, the distance between dimers, and the size of the pore radius for the helical dimer structure. These findings may be related to the gating of the gramicidin channel. Methanococcus jannaschii (MJ) is a methane-producing thermophile, which was discovered at a depth of 2600m in a Pacific Ocean vent in 1983. It has the ability to thrive at high temperatures and high pressures, which are unfavorable for most life forms. There have been some experiments to study its stability under extreme conditions, but still the origin of the stability of MJ is not exactly known. MJ0305 is the chloride channel protein from the thermophile MJ. After generating a structure of MJ0305 by homology modeling based on the Ecoli ClC templates, we examined the thermal stability, and the network stability from the change of network entropy calculated from the adjacency matrices of the protein. High temperatures increase the

  19. The fluorescence intensities ratio is not a reliable parameter for evaluation of protein unfolding transitions.

    Science.gov (United States)

    Žoldák, Gabriel; Jancura, Daniel; Sedlák, Erik

    2017-06-01

    Monitoring the fluorescence of proteins, particularly the fluorescence of intrinsic tryptophan residues, is a popular method often used in the analysis of unfolding transitions (induced by temperature, chemical denaturant, and pH) in proteins. The tryptophan fluorescence provides several suitable parameters, such as steady-state fluorescence intensity, apparent quantum yield, mean fluorescence lifetime, position of emission maximum that are often utilized for the observation of the conformational/unfolding transitions of proteins. In addition, the fluorescence intensities ratio at different wavelengths (usually at 330 nm and 350 nm) is becoming an increasingly popular parameter for the evaluation of thermal transitions. We show that, under certain conditions, the use of this parameter for the analysis of unfolding transitions leads to the incorrect determination of thermodynamic parameters characterizing unfolding transitions in proteins (e.g., melting temperature) and, hence, can compromise the hit identification during high-throughput drug screening campaigns. © 2017 The Protein Society.

  20. Simulation of temperature field for temperature-controlled radio frequency ablation using a hyperbolic bioheat equation and temperature-varied voltage calibration: a liver-mimicking phantom study.

    Science.gov (United States)

    Zhang, Man; Zhou, Zhuhuang; Wu, Shuicai; Lin, Lan; Gao, Hongjian; Feng, Yusheng

    2015-12-21

    This study aims at improving the accuracy of temperature simulation for temperature-controlled radio frequency ablation (RFA). We proposed a new voltage-calibration method in the simulation and investigated the feasibility of a hyperbolic bioheat equation (HBE) in the RFA simulation with longer durations and higher power. A total of 40 RFA experiments was conducted in a liver-mimicking phantom. Four mathematical models with multipolar electrodes were developed by the finite element method in COMSOL software: HBE with/without voltage calibration, and the Pennes bioheat equation (PBE) with/without voltage calibration. The temperature-varied voltage calibration used in the simulation was calculated from an experimental power output and temperature-dependent resistance of liver tissue. We employed the HBE in simulation by considering the delay time τ of 16 s. First, for simulations by each kind of bioheat equation (PBE or HBE), we compared the differences between the temperature-varied voltage-calibration and the fixed-voltage values used in the simulations. Then, the comparisons were conducted between the PBE and the HBE in the simulations with temperature-varied voltage calibration. We verified the simulation results by experimental temperature measurements on nine specific points of the tissue phantom. The results showed that: (1) the proposed voltage-calibration method improved the simulation accuracy of temperature-controlled RFA for both the PBE and the HBE, and (2) for temperature-controlled RFA simulation with the temperature-varied voltage calibration, the HBE method was 0.55 °C more accurate than the PBE method. The proposed temperature-varied voltage calibration may be useful in temperature field simulations of temperature-controlled RFA. Besides, the HBE may be used as an alternative in the simulation of long-duration high-power RFA.

  1. Characterization of electron temperature by simulating a multicusp ion source

    Energy Technology Data Exchange (ETDEWEB)

    Yeon, Yeong Heum [Sungkyunkwan University, WCU Department of Energy Science, 2066, Seobu-ro, Jangan-gu, Suwon-si (Korea, Republic of); Ghergherehchi, Mitra; Kim, Sang Bum; Jun, Woo Jung [Sungkyunkwan University, School of Information & Communication Engineering, 2066, Seobu-ro, Jangan-gu, Suwon-si (Korea, Republic of); Lee, Jong Chul; Mohamed Gad, Khaled Mohamed [Sungkyunkwan University, WCU Department of Energy Science, 2066, Seobu-ro, Jangan-gu, Suwon-si (Korea, Republic of); Namgoong, Ho [Sungkyunkwan University, School of Information & Communication Engineering, 2066, Seobu-ro, Jangan-gu, Suwon-si (Korea, Republic of); Chai, Jong Seo, E-mail: jschai@skku.edu [Sungkyunkwan University, School of Information & Communication Engineering, 2066, Seobu-ro, Jangan-gu, Suwon-si (Korea, Republic of)

    2016-12-01

    Multicusp ion sources are used in cyclotrons and linear accelerators to produce high beam currents. The structure of a multicusp ion source consists of permanent magnets, filaments, and an anode body. The configuration of the array of permanent magnets, discharge voltage of the plasma, extraction bias voltage, and structure of the multicusp ion source body decide the quality of the beam. The electrons are emitted from the filament by thermionic emission. The emission current can be calculated from thermal information pertaining to the filament, and from the applied voltage and current. The electron trajectories were calculated using CST Particle Studio to optimize the plasma. The array configuration of the permanent magnets decides the magnetic field inside the ion source. The extraction bias voltage and the structure of the multicusp ion source body decide the electric field. Optimization of the electromagnetic field was performed with these factors. CST Particle Studio was used to calculate the electron temperature with a varying permanent magnet array. Four types of permanent magnet array were simulated to optimize the electron temperature. It was found that a 2-layer full line cusp field (with inverse field) produced the best electron temperature control behavior.

  2. Low-temperature plasma simulations with the LSP PIC code

    Science.gov (United States)

    Carlsson, Johan; Khrabrov, Alex; Kaganovich, Igor; Keating, David; Selezneva, Svetlana; Sommerer, Timothy

    2014-10-01

    The LSP (Large-Scale Plasma) PIC-MCC code has been used to simulate several low-temperature plasma configurations, including a gas switch for high-power AC/DC conversion, a glow discharge and a Hall thruster. Simulation results will be presented with an emphasis on code comparison and validation against experiment. High-voltage, direct-current (HVDC) power transmission is becoming more common as it can reduce construction costs and power losses. Solid-state power-electronics devices are presently used, but it has been proposed that gas switches could become a compact, less costly, alternative. A gas-switch conversion device would be based on a glow discharge, with a magnetically insulated cold cathode. Its operation is similar to that of a sputtering magnetron, but with much higher pressure (0.1 to 0.3 Torr) in order to achieve high current density. We have performed 1D (axial) and 2D (axial/radial) simulations of such a gas switch using LSP. The 1D results were compared with results from the EDIPIC code. To test and compare the collision models used by the LSP and EDIPIC codes in more detail, a validation exercise was performed for the cathode fall of a glow discharge. We will also present some 2D (radial/azimuthal) LSP simulations of a Hall thruster. The information, data, or work presented herein was funded in part by the Advanced Research Projects Agency-Energy (ARPA-E), U.S. Department of Energy, under Award Number DE-AR0000298.

  3. Protein unfolding with a steric trap.

    Science.gov (United States)

    Blois, Tracy M; Hong, Heedeok; Kim, Tae H; Bowie, James U

    2009-10-07

    The study of protein folding requires a method to drive unfolding, which is typically accomplished by altering solution conditions to favor the denatured state. This has the undesirable consequence that the molecular forces responsible for configuring the polypeptide chain are also changed. It would therefore be useful to develop methods that can drive unfolding without the need for destabilizing solvent conditions. Here we introduce a new method to accomplish this goal, which we call steric trapping. In the steric trap method, the target protein is labeled with two biotin tags placed close in space so that both biotin tags can only be bound by streptavidin when the protein unfolds. Thus, binding of the second streptavidin is energetically coupled to unfolding of the target protein. Testing the method on a model protein, dihydrofolate reductase (DHFR), we find that streptavidin binding can drive unfolding and that the apparent binding affinity reports on changes in DHFR stability. Finally, by employing the slow off-rate of wild-type streptavidin, we find that DHFR can be locked in the unfolded state. The steric trap method provides a simple method for studying aspects of protein folding and stability in native solvent conditions, could be used to specifically unfold selected domains, and could be applicable to membrane proteins.

  4. Mechanical unfolding reveals stable 3-helix intermediates in talin and α-catenin.

    Directory of Open Access Journals (Sweden)

    Vasyl V Mykuliak

    2018-04-01

    Full Text Available Mechanical stability is a key feature in the regulation of structural scaffolding proteins and their functions. Despite the abundance of α-helical structures among the human proteome and their undisputed importance in health and disease, the fundamental principles of their behavior under mechanical load are poorly understood. Talin and α-catenin are two key molecules in focal adhesions and adherens junctions, respectively. In this study, we used a combination of atomistic steered molecular dynamics (SMD simulations, polyprotein engineering, and single-molecule atomic force microscopy (smAFM to investigate unfolding of these proteins. SMD simulations revealed that talin rod α-helix bundles as well as α-catenin α-helix domains unfold through stable 3-helix intermediates. While the 5-helix bundles were found to be mechanically stable, a second stable conformation corresponding to the 3-helix state was revealed. Mechanically weaker 4-helix bundles easily unfolded into a stable 3-helix conformation. The results of smAFM experiments were in agreement with the findings of the computational simulations. The disulfide clamp mutants, designed to protect the stable state, support the 3-helix intermediate model in both experimental and computational setups. As a result, multiple discrete unfolding intermediate states in the talin and α-catenin unfolding pathway were discovered. Better understanding of the mechanical unfolding mechanism of α-helix proteins is a key step towards comprehensive models describing the mechanoregulation of proteins.

  5. UNFOLDED REGULAR AND SEMI-REGULAR POLYHEDRA

    Directory of Open Access Journals (Sweden)

    IONIŢĂ Elena

    2015-06-01

    Full Text Available This paper proposes a presentation unfolding regular and semi-regular polyhedra. Regular polyhedra are convex polyhedra whose faces are regular and equal polygons, with the same number of sides, and whose polyhedral angles are also regular and equal. Semi-regular polyhedra are convex polyhedra with regular polygon faces, several types and equal solid angles of the same type. A net of a polyhedron is a collection of edges in the plane which are the unfolded edges of the solid. Modeling and unfolding Platonic and Arhimediene polyhedra will be using 3dsMAX program. This paper is intended as an example of descriptive geometry applications.

  6. Coupled ion temperature gradient and trapped electron mode to electron temperature gradient mode gyrokinetic simulations

    International Nuclear Information System (INIS)

    Waltz, R. E.; Candy, J.; Fahey, M.

    2007-01-01

    Electron temperature gradient (ETG) transport is conventionally defined as the electron energy transport at high wave number (high-k) where ions are adiabatic and there can be no ion energy or plasma transport. Previous gyrokinetic simulations have assumed adiabatic ions (ETG-ai) and work on the small electron gyroradius scale. However such ETG-ai simulations with trapped electrons often do not have well behaved nonlinear saturation unless fully kinetic ions (ki) and proper ion scale zonal flow modes are included. Electron energy transport is separated into ETG-ki at high-k and ion temperature gradient-trapped electron mode (ITG/TEM) at low-k. Expensive (more computer-intensive), high-resolution, large-ion-scale flux-tube simulations coupling ITG/TEM and ETG-ki turbulence are presented. These require a high effective Reynolds number R≡[k(max)/k(min)] 2 =μ 2 , where μ=[ρ si /ρ si ] is the ratio of ion to electron gyroradii. Compute times scale faster than μ 3 . By comparing the coupled expensive simulations with (1) much cheaper (less compute-intensive), uncoupled, high-resolution, small, flux-tube ETG-ki and with (2) uncoupled low-resolution, large, flux-tube ITG/TEM simulations, and also by artificially turning ''off'' the low-k or high-k drives, it appears that ITG/TEM and ETG-ki transport are not strongly coupled so long as ETG-ki can access some nonadiabatic ion scale zonal flows and both high-k and low-k are linearly unstable. However expensive coupled simulations are required for physically accurate k-spectra of the transport and turbulence. Simulations with μ≥30 appear to represent the physical range μ>40. ETG-ki transport measured in ion gyro-Bohm units is weakly dependent on μ. For the mid-radius core tokamak plasma parameters studied, ETG-ki is about 10% of the electron energy transport, which in turn is about 30% of the total energy transport (with negligible ExB shear). However at large ExB shear sufficient to quench the low-k ITG

  7. Simulated Lunar Testing of Metabolic Heat Regenerated Temperature Swing Adsorption

    Science.gov (United States)

    Padilla, Sebastian A.; Bower, Chad E.; Iacomini, Christie S.; Paul, Heather L.

    2012-01-01

    Metabolic heat regenerated Temperature Swing Adsorption (MTSA) technology is being developed for thermal and carbon dioxide (CO2) control for a Portable Life Support System (PLSS), as well as water recycling. An Engineering Development Unit (EDU) of the MTSA Subassembly (MTSAS) was designed and assembled for optimized Martian operations, but also meets system requirements for lunar operations. For lunar operations the MTSA sorption cycle is driven via a vacuum swing between suit ventilation loop pressure and lunar vacuum. The focus of this effort was testing in a simulated lunar environment. This environment was simulated in Paragon's EHF vacuum chamber. The objective of the testing was to evaluate the full cycle performance of the MTSA Subassembly EDU, and to assess CO2 loading and pressure drop of the wash coated aluminum reticulated foam sorbent bed. Lunar environment testing proved out the feasibility of pure vacuum swing operation, making MTSA a technology that can be tested and used on the Moon prior to going to Mars. Testing demonstrated better than expected CO2 Nomenclature loading on the sorbent and nearly replicates the equilibrium data from the sorbent manufacturer. This exceeded any of the previous sorbent loading tests performed by Paragon. Subsequently, the increased performance of the sorbent bed design indicates future designs will require less mass and volume than the current EDU rendering MTSA as very competitive for Martian PLSS applications.

  8. Concurrent Probabilistic Simulation of High Temperature Composite Structural Response

    Science.gov (United States)

    Abdi, Frank

    1996-01-01

    A computational structural/material analysis and design tool which would meet industry's future demand for expedience and reduced cost is presented. This unique software 'GENOA' is dedicated to parallel and high speed analysis to perform probabilistic evaluation of high temperature composite response of aerospace systems. The development is based on detailed integration and modification of diverse fields of specialized analysis techniques and mathematical models to combine their latest innovative capabilities into a commercially viable software package. The technique is specifically designed to exploit the availability of processors to perform computationally intense probabilistic analysis assessing uncertainties in structural reliability analysis and composite micromechanics. The primary objectives which were achieved in performing the development were: (1) Utilization of the power of parallel processing and static/dynamic load balancing optimization to make the complex simulation of structure, material and processing of high temperature composite affordable; (2) Computational integration and synchronization of probabilistic mathematics, structural/material mechanics and parallel computing; (3) Implementation of an innovative multi-level domain decomposition technique to identify the inherent parallelism, and increasing convergence rates through high- and low-level processor assignment; (4) Creating the framework for Portable Paralleled architecture for the machine independent Multi Instruction Multi Data, (MIMD), Single Instruction Multi Data (SIMD), hybrid and distributed workstation type of computers; and (5) Market evaluation. The results of Phase-2 effort provides a good basis for continuation and warrants Phase-3 government, and industry partnership.

  9. Unfolding of cytochrome c immobilized on self-assembled monolayers. An electrochemical study

    International Nuclear Information System (INIS)

    Monari, Stefano; Ranieri, Antonio; Bortolotti, Carlo Augusto; Peressini, Silvia; Tavagnacco, Claudio; Borsari, Marco

    2011-01-01

    Highlights: → Denaturation involves intermediate and partially unfolded forms. → An unfolded species displaying the haem with Fe coordinated by two His is observed. → Under unfolding conditions the nature of the SAM influences conformation of protein. → Concentration of the unfolding agent affects redox properties of immobilized protein. - Abstract: The electron transfer (ET) process of progressively unfolded bovine cytochrome c immobilized on different self-assembled monolayers (SAMs) was investigated. Insight is gained on the role of the SAM surface on the functionality of the partially unfolded and non-native forms of the adsorbed protein. Direct electrochemical measurements were performed on cytochrome c adsorbed on mercaptopyridine (MP) and mixed 11-mercapto-1-undecanoic acid/11-mercapto-1-undecanol (MUA/MU) at varying temperature, in the presence of urea as unfolding agent. Under strongly unfolding conditions, a non-native form of cytochrome c, in which the methionine ligand is replaced by a histidine, was observed on both MP and MUA/MU SAMs. The E o ' of the native form, in which the haem is axially coordinated by methionine and histidine, slightly shifts to negative values upon increasing urea concentration. However, the non-native bis-histidinate species shows a much lower E o ' value (by approximately 0.4 V) which is by far enthalpic in origin and largely determined by axial ligand swapping. Analysis of the reduction enthalpies and entropies and of the ET rate constants indicate that the nature of the SAM (hydrophilic or anionic) results in changes in the conformational rearrangement of the cytochrome c under unfolding conditions.

  10. Unfolding of cytochrome c immobilized on self-assembled monolayers. An electrochemical study

    Energy Technology Data Exchange (ETDEWEB)

    Monari, Stefano; Ranieri, Antonio; Bortolotti, Carlo Augusto; Peressini, Silvia [Department of Chemistry, University of Modena and Reggio Emilia, via Campi 183, 41125 Modena (Italy); Tavagnacco, Claudio [Department of Chemistry, University of Trieste, via Giorgieri 1, 34127 Trieste (Italy); Borsari, Marco, E-mail: marco.borsari@unimore.it [Department of Chemistry, University of Modena and Reggio Emilia, via Campi 183, 41125 Modena (Italy)

    2011-08-01

    Highlights: > Denaturation involves intermediate and partially unfolded forms. > An unfolded species displaying the haem with Fe coordinated by two His is observed. > Under unfolding conditions the nature of the SAM influences conformation of protein. > Concentration of the unfolding agent affects redox properties of immobilized protein. - Abstract: The electron transfer (ET) process of progressively unfolded bovine cytochrome c immobilized on different self-assembled monolayers (SAMs) was investigated. Insight is gained on the role of the SAM surface on the functionality of the partially unfolded and non-native forms of the adsorbed protein. Direct electrochemical measurements were performed on cytochrome c adsorbed on mercaptopyridine (MP) and mixed 11-mercapto-1-undecanoic acid/11-mercapto-1-undecanol (MUA/MU) at varying temperature, in the presence of urea as unfolding agent. Under strongly unfolding conditions, a non-native form of cytochrome c, in which the methionine ligand is replaced by a histidine, was observed on both MP and MUA/MU SAMs. The E{sup o}' of the native form, in which the haem is axially coordinated by methionine and histidine, slightly shifts to negative values upon increasing urea concentration. However, the non-native bis-histidinate species shows a much lower E{sup o}' value (by approximately 0.4 V) which is by far enthalpic in origin and largely determined by axial ligand swapping. Analysis of the reduction enthalpies and entropies and of the ET rate constants indicate that the nature of the SAM (hydrophilic or anionic) results in changes in the conformational rearrangement of the cytochrome c under unfolding conditions.

  11. A network of conformational transitions in an unfolding process of HP-35 revealed by high-temperature MD simulation and a Markov state model

    Science.gov (United States)

    Shao, Dandan; Gao, Kaifu

    2018-01-01

    Not Available Project supported by the National Natural Science Foundation of China (Grant Nos. 11175068 and 11474117) and the Self-determined Research Funds of CCNU from the Colleges Basic Research and Operation of MOE, China (Grant No. 230-20205170054).

  12. Genetic algorithms - A new technique for solving the neutron spectrum unfolding problem

    International Nuclear Information System (INIS)

    Freeman, David W.; Edwards, D. Ray; Bolon, Albert E.

    1999-01-01

    A new technique utilizing genetic algorithms has been applied to the Bonner sphere neutron spectrum unfolding problem. Genetic algorithms are part of a relatively new field of 'evolutionary' solution techniques that mimic living systems with computer-simulated 'chromosome' solutions. Solutions mate and mutate to create better solutions. Several benchmark problems, considered representative of radiation protection environments, have been evaluated using the newly developed UMRGA code which implements the genetic algorithm unfolding technique. The results are compared with results from other well-established unfolding codes. The genetic algorithm technique works remarkably well and produces solutions with relatively high spectral qualities. UMRGA appears to be a superior technique in the absence of a priori data - it does not rely on 'lucky' guesses of input spectra. Calculated personnel doses associated with the unfolded spectra match benchmark values within a few percent

  13. Redox Thermodynamics of Cytochromes c Subjected to Urea Induced Unfolding

    OpenAIRE

    Monari, S.; Ranieri, A.; Di Rocco, G.; van der Zwan, G.; Peressini, S.; Tavagnacco, C.; Millo, D.; Borsari, M.

    2009-01-01

    The thermodynamics of the electron transfer (ET) process for beef heart and yeast cytochromes c and the Lys72Ala/Lys73Ala/Lys79Ala mutant of the latter species subjected to progressive urea-induced unfolding was determined electrochemically. The results indicate the presence of at least three protein forms which were assigned to a low-temperature and a high-temperature His-Met intermediate species and a bis-histidinate form (although the presence of a His-Lys form cannot be excluded). The muc...

  14. BUMS--Bonner sphere Unfolding Made Simple: an HTML based multisphere neutron spectrometer unfolding package

    International Nuclear Information System (INIS)

    Sweezy, Jeremy; Hertel, Nolan; Veinot, Ken

    2002-01-01

    A new multisphere neutron spectrometer unfolding package, Bonner sphere Unfolding Made Simple (BUMS) has been developed that uses an HTML interface to simplify data input and code execution for the novice and the advanced user. This new unfolding package combines the unfolding algorithms contained in other popular unfolding codes under one easy to use interface. The interface makes use of web browsing software to provide a graphical user interface to the unfolding algorithms. BUMS integrates the SPUNIT, BON, MAXIET, and SAND-II unfolding algorithms into a single package. This package also includes a library of 14 response matrices, 58 starting spectra, and 24 dose and detector responses. BUMS has several improvements beyond the addition of unfolding algorithms. It has the ability to search for the most appropriate starting spectra. Also, plots of the unfolded neutron spectra are automatically generated. The BUMS package runs via a web server and may be accessed by any computer with access to the Internet at http://nukeisit.gatech.edu/bums

  15. A Temperature-Dependent Thermal Model of IGBT Modules Suitable for Circuit-Level Simulations

    DEFF Research Database (Denmark)

    Wu, Rui; Wang, Huai; Pedersen, Kristian Bonderup

    2016-01-01

    A basic challenge in the IGBT transient simulation study is to obtain the realistic junction temperature, which demands not only accurate electrical simulations but also precise thermal impedance. This paper proposed a transient thermal model for IGBT junction temperature simulations during short...

  16. Understanding the tropical warm temperature bias simulated by climate models

    Science.gov (United States)

    Brient, Florent; Schneider, Tapio

    2017-04-01

    The state-of-the-art coupled general circulation models have difficulties in representing the observed spatial pattern of surface tempertaure. A majority of them suffers a warm bias in the tropical subsiding regions located over the eastern parts of oceans. These regions are usually covered by low-level clouds scattered from stratus along the coasts to more vertically developed shallow cumulus farther from them. Models usually fail to represent accurately this transition. Here we investigate physical drivers of this warm bias in CMIP5 models through a near-surface energy budget perspective. We show that overestimated solar insolation due to a lack of stratocumulus mostly explains the warm bias. This bias also arises partly from inter-model differences in surface fluxes that could be traced to differences in near-surface relative humidity and air-sea temperature gradient. We investigate the role of the atmosphere in driving surface biases by comparing historical and atmopsheric (AMIP) experiments. We show that some differences in boundary-layer characteristics, mostly those related to cloud fraction and relative humidity, are already present in AMIP experiments and may be the drivers of coupled biases. This gives insights in how models can be improved for better simulations of the tropical climate.

  17. The effect of different solar simulators on the measurement of short-circuit current temperature coefficients

    Science.gov (United States)

    Curtis, H. B.; Hart, R. E., Jr.

    1982-01-01

    Gallium arsenide solar cells are considered for several high temperature missions in space. Both near-Sun and concentrator missions could involve cell temperatures on the order of 200 C. Performance measurements of cells at elevated temperatures are usually made using simulated sunlight and a matched reference cell. Due to the change in bandgap with increasing temperature at portions of the spectrum where considerable simulated irradiance is present, there are significant differences in measured short circuit current at elevated temperatures among different simulators. To illustrate this, both experimental and theoretical data are presented for gallium arsenide cells.

  18. NEUPAC, Experimental Neutron Spectra Unfolding with Sensitivities

    International Nuclear Information System (INIS)

    Sasaki, Makoto; Nakazawa, Masaharu

    1986-01-01

    1 - Description of problem or function: The code is able to determine the integral quantities and their sensitivities, together with an estimate of the unfolded spectrum and integral quantities. The code also performs a chi-square test of the input/output data, and contains many options for the calculational routines. 2 - Method of solution: The code is based on the J1-type unfolding method, and the estimated neutron flux spectrum is obtained as its solution. 3 - Restrictions on the complexity of the problem: The maximum number of energy groups used for unfolding is 620. The maximum number of reaction rates and the window functions given as input is 20. The total storage requirement depends on the amount of input data

  19. Characterization and error analysis of an N×N unfolding procedure applied to filtered, photoelectric x-ray detector arrays. II. Error analysis and generalization

    Directory of Open Access Journals (Sweden)

    D. L. Fehl

    2010-12-01

    Full Text Available A five-channel, filtered-x-ray-detector (XRD array has been used to measure time-dependent, soft-x-ray flux emitted by z-pinch plasmas at the Z pulsed-power accelerator (Sandia National Laboratories, Albuquerque, New Mexico, USA. The preceding, companion paper [D. L. Fehl et al., Phys. Rev. ST Accel. Beams 13, 120402 (2010PRABFM1098-4402] describes an algorithm for spectral reconstructions (unfolds and spectrally integrated flux estimates from data obtained by this instrument. The unfolded spectrum S_{unfold}(E,t is based on (N=5 first-order B-splines (histograms in contiguous unfold bins j=1,…,N; the recovered x-ray flux F_{unfold}(t is estimated as ∫S_{unfold}(E,tdE, where E is x-ray energy and t is time. This paper adds two major improvements to the preceding unfold analysis: (a Error analysis.—Both data noise and response-function uncertainties are propagated into S_{unfold}(E,t and F_{unfold}(t. Noise factors ν are derived from simulations to quantify algorithm-induced changes in the noise-to-signal ratio (NSR for S_{unfold} in each unfold bin j and for F_{unfold} (ν≡NSR_{output}/NSR_{input}: for S_{unfold}, 1≲ν_{j}≲30, an outcome that is strongly spectrally dependent; for F_{unfold}, 0.6≲ν_{F}≲1, a result that is less spectrally sensitive and corroborated independently. For nominal z-pinch experiments, the combined uncertainty (noise and calibrations in F_{unfold}(t at peak is estimated to be ∼15%. (b Generalization of the unfold method.—Spectral sensitivities (called here passband functions are constructed for S_{unfold} and F_{unfold}. Predicting how the unfold algorithm reconstructs arbitrary spectra is thereby reduced to quadratures. These tools allow one to understand and quantitatively predict algorithmic distortions (including negative artifacts, to identify potentially troublesome spectra, and to design more useful response functions.

  20. Regularization and error assignment to unfolded distributions

    CERN Document Server

    Zech, Gunter

    2011-01-01

    The commonly used approach to present unfolded data only in graphical formwith the diagonal error depending on the regularization strength is unsatisfac-tory. It does not permit the adjustment of parameters of theories, the exclusionof theories that are admitted by the observed data and does not allow the com-bination of data from different experiments. We propose fixing the regulariza-tion strength by a p-value criterion, indicating the experimental uncertaintiesindependent of the regularization and publishing the unfolded data in additionwithout regularization. These considerations are illustrated with three differentunfolding and smoothing approaches applied to a toy example.

  1. Simulation for temperature changing investigation at RSG-GAS cooling system

    International Nuclear Information System (INIS)

    Utaja

    2002-01-01

    The RSG-GAS cooling system considers of primary and secondary system, is used for heat rejection from reactor core to the atmosphere. For temperature changing investigation cause by atmospherics condition changing or coolant flow rate changing, is more safe done by simulation. This paper describes the simulation for determine the RSG-GAS coolant temperature changing base on heat exchange and cooling tower characteristic. The simulation is done by computer programme running under WINDOWS 95 or higher. The temperature changing is based on heat transfer process on heat exchanger and cooling tower. The simulation will show the water tank temperature changing caused by the temperature and humidity of the atmosphere or by coolant flow rate changing. For example the humidity changing from 60% to 80% atmospherics temperature 30 oC and 32400 k Watt power will change the tank temperature from 37,97 oC to 40,03 oC

  2. Reversibility and two state behaviour in the thermal unfolding of oligomeric TIM barrel proteins.

    Science.gov (United States)

    Romero-Romero, Sergio; Costas, Miguel; Rodríguez-Romero, Adela; Alejandro Fernández-Velasco, D

    2015-08-28

    Temperature is one of the main variables that modulate protein function and stability. Thermodynamic studies of oligomeric proteins, the dominant protein natural form, have been often hampered because irreversible aggregation and/or slow reactions are common. There are no reports on the reversible equilibrium thermal unfolding of proteins composed of (β/α)8 barrel subunits, albeit this "TIM barrel" topology is one of the most abundant and versatile in nature. We studied the eponymous TIM barrel, triosephosphate isomerase (TIM), belonging to five species of different bacterial taxa. All of them were found to be catalytically efficient dimers. The three-dimensional structure of four enzymes was solved at high/medium resolution. Irreversibility and kinetic control were observed in the thermal unfolding of two TIMs, while for the other three the thermal unfolding was found to follow a two-state equilibrium reversible process. Shifts in the global stability curves of these three proteins are related to the organismal temperature range of optimal growth and modulated by variations in maximum stability temperature and in the enthalpy change at that temperature. Reversibility appears to correlate with the low isoelectric point, the absence of a residual structure in the unfolded state, small cavity volume in the native state, low conformational stability and a low melting temperature. Furthermore, the strong coupling between dimer dissociation and monomer unfolding may reduce aggregation and favour reversibility. It is therefore very thought-provoking to find that a common topological ensemble, such as the TIM barrel, can unfold/refold in the Anfinsen way, i.e. without the help of the cellular machinery.

  3. Comparison of neutron spectrum unfolding codes

    International Nuclear Information System (INIS)

    Zijp, W.

    1979-02-01

    This final report contains a set of four ECN-reports. The first is dealing with the comparison of the neutron spectrum unfolding codes CRYSTAL BALL, RFSP-JUL, SAND II and STAY'SL. The other three present the results of calculations about the influence of statistical weights in CRYSTAL BALL, SAND II and RFSP-JUL

  4. FERD and FERDOR type unfolding codes

    International Nuclear Information System (INIS)

    Burrus, W.R.

    1976-01-01

    FERD and FERDO are unfolding codes which were developed at the Neutron Physics Division of Oak Ridge National Laboratory in 1965 and 1966. FERDO variants such as FERDOR and FORIST have been widely used, and many useful supplementary procedures have been developed for neutron and gamma-ray spectroscopy and other diverse applications. Algorithms for the codes are discussed

  5. Peripheral Protein Unfolding Drives Membrane Bending.

    Science.gov (United States)

    Siaw, Hew Ming Helen; Raghunath, Gokul; Dyer, R Brian

    2018-06-20

    Dynamic modulation of lipid membrane curvature can be achieved by a number of peripheral protein binding mechanisms such as hy-drophobic insertion of amphipathic helices and membrane scaffolding. Recently, an alternative mechanism was proposed in which crowding of peripherally bound proteins induces membrane curvature through steric pressure generated by lateral collisions. This effect was enhanced using intrinsically disordered proteins that possess high hydrodynamic radii, prompting us to explore whether membrane bending can be triggered by the folding-unfolding transition of surface-bound proteins. We utilized histidine-tagged human serum albumin bound to Ni-NTA-DGS containing liposomes as our model system to test this hypothesis. We found that reduction of the disulfide bonds in the protein resulted in unfolding of HSA, which subsequently led to membrane tubule formation. The frequency of tubule formation was found to be significantly higher when the proteins were unfolded while being localized to a phase-separated domain as opposed to randomly distributed in fluid phase liposomes, indicating that the steric pressure generated from protein unfolding is directly responsible for membrane deformation. Our results are critical for the design of peripheral membrane protein-immobilization strategies and open new avenues for exploring mechanisms of membrane bending driven by conformational changes of peripheral membrane proteins.

  6. Understanding how biodiversity unfolds through time under neutral theory.

    Science.gov (United States)

    Missa, Olivier; Dytham, Calvin; Morlon, Hélène

    2016-04-05

    Theoretical predictions for biodiversity patterns are typically derived under the assumption that ecological systems have reached a dynamic equilibrium. Yet, there is increasing evidence that various aspects of ecological systems, including (but not limited to) species richness, are not at equilibrium. Here, we use simulations to analyse how biodiversity patterns unfold through time. In particular, we focus on the relative time required for various biodiversity patterns (macroecological or phylogenetic) to reach equilibrium. We simulate spatially explicit metacommunities according to the Neutral Theory of Biodiversity (NTB) under three modes of speciation, which differ in how evenly a parent species is split between its two daughter species. We find that species richness stabilizes first, followed by species area relationships (SAR) and finally species abundance distributions (SAD). The difference in timing of equilibrium between these different macroecological patterns is the largest when the split of individuals between sibling species at speciation is the most uneven. Phylogenetic patterns of biodiversity take even longer to stabilize (tens to hundreds of times longer than species richness) so that equilibrium predictions from neutral theory for these patterns are unlikely to be relevant. Our results suggest that it may be unwise to assume that biodiversity patterns are at equilibrium and provide a first step in studying how these patterns unfold through time. © 2016 The Author(s).

  7. Temperature Simulation of Greenhouse with CFD Methods and Optimal Sensor Placement

    OpenAIRE

    Yanzheng Liu; Jing Chen; Yazhou Lv; Xiaojie Li

    2014-01-01

    The accuracy of information monitoring is significant to increase the effect of Greenhouse Environment Control. In this paper, by taking simulation for the temperature field in the greenhouse as an example, the CFD (Computational Fluid Dynamics) simulation model for measuring the microclimate environment of greenhouse with the principle of thermal environment formation was established, and the temperature distributions under the condition of mechanical ventilation was also simulated. The resu...

  8. Equilibrium unfolding of A. niger RNase: pH dependence of chemical and thermal denaturation.

    Science.gov (United States)

    Kumar, Gundampati Ravi; Sharma, Anurag; Kumari, Moni; Jagannadham, Medicherla V; Debnath, Mira

    2011-08-01

    Equilibrium unfolding of A. niger RNase with chemical denaturants, for example GuHCl and urea, and thermal unfolding have been studied as a function of pH using fluorescence, far-UV, near-UV, and absorbance spectroscopy. Because of their ability to affect electrostatic interactions, pH and chemical denaturants have a marked effect on the stability, structure, and function of many globular proteins. ANS binding studies have been conducted to enable understanding of the folding mechanism of the protein in the presence of the denaturants. Spectroscopic studies by absorbance, fluorescence, and circular dichroism and use of K2D software revealed that the enzyme has α + β type secondary structure with approximately 29% α-helix, 24% β-sheet, and 47% random coil. Under neutral conditions the enzyme is stable in urea whereas GuHCl-induced equilibrium unfolding was cooperative. A. niger RNase has little ANS binding even under neutral conditions. Multiple intermediates were populated during the pH-induced unfolding of A. niger RNase. Urea and temperature-induced unfolding of A. niger RNase into the molten globule-like state is non-cooperative, in contrast to the cooperativity seen with the native protein, suggesting the presence of two parts/domains, in the molecular structure of A. niger RNase, with different stability that unfolds in steps. Interestingly, the GuHCl-induced unfolding of the A state (molten globule state) of A. niger RNase is unique, because a low concentration of denaturant not only induces structural change but also facilitates transition from one molten globule like state (A(MG1)) into another (I(MG2)).

  9. Uncertainty of Wheat Water Use: Simulated Patterns and Sensitivity to Temperature and CO2

    Science.gov (United States)

    Cammarano, Davide; Roetter, Reimund P.; Asseng, Senthold; Ewert, Frank; Wallach, Daniel; Martre, Pierre; Hatfield, Jerry L.; Jones, James W.; Rosenzweig, Cynthia E.; Ruane, Alex C.; hide

    2016-01-01

    Projected global warming and population growth will reduce future water availability for agriculture. Thus, it is essential to increase the efficiency in using water to ensure crop productivity. Quantifying crop water use (WU; i.e. actual evapotranspiration) is a critical step towards this goal. Here, sixteen wheat simulation models were used to quantify sources of model uncertainty and to estimate the relative changes and variability between models for simulated WU, water use efficiency (WUE, WU per unit of grain dry mass produced), transpiration efficiency (Teff, transpiration per kg of unit of grain yield dry mass produced), grain yield, crop transpiration and soil evaporation at increased temperatures and elevated atmospheric carbon dioxide concentrations ([CO2]). The greatest uncertainty in simulating water use, potential evapotranspiration, crop transpiration and soil evaporation was due to differences in how crop transpiration was modelled and accounted for 50 of the total variability among models. The simulation results for the sensitivity to temperature indicated that crop WU will decline with increasing temperature due to reduced growing seasons. The uncertainties in simulated crop WU, and in particularly due to uncertainties in simulating crop transpiration, were greater under conditions of increased temperatures and with high temperatures in combination with elevated atmospheric [CO2] concentrations. Hence the simulation of crop WU, and in particularly crop transpiration under higher temperature, needs to be improved and evaluated with field measurements before models can be used to simulate climate change impacts on future crop water demand.

  10. Validation of gyrokinetic simulations with measurements of electron temperature fluctuations and density-temperature phase angles on ASDEX Upgrade

    Science.gov (United States)

    Freethy, S. J.; Görler, T.; Creely, A. J.; Conway, G. D.; Denk, S. S.; Happel, T.; Koenen, C.; Hennequin, P.; White, A. E.; ASDEX Upgrade Team

    2018-05-01

    Measurements of turbulent electron temperature fluctuation amplitudes, δTe ⊥/Te , frequency spectra, and radial correlation lengths, Lr(Te ⊥) , have been performed at ASDEX Upgrade using a newly upgraded Correlation ECE diagnostic in the range of scales k⊥scale non-linear gyrokinetic turbulence simulations of the outer core (ρtor = 0.75) of a low density, electron heated L-mode plasma, performed using the gyrokinetic simulation code, GENE. The ion and electron temperature gradients were scanned within uncertainties. It is found that gyrokinetic simulations are able to match simultaneously the electron and ion heat flux at this radius within the experimental uncertainties. The simulations were performed based on a reference discharge for which δTe ⊥/Te measurements were available, and Lr(Te ⊥) and αnT were then predicted using synthetic diagnostics prior to measurements in a repeat discharge. While temperature fluctuation amplitudes are overestimated by >50% for all simulations within the sensitivity scans performed, good quantitative agreement is found for Lr(Te ⊥) and αnT. A validation metric is used to quantify the level of agreement of individual simulations with experimental measurements, and the best agreement is found close to the experimental gradient values.

  11. A highly compliant protein native state with a spontaneous-like mechanical unfolding pathway

    DEFF Research Database (Denmark)

    Heiðarsson, Pétur Orri; Valpapuram, Immanuel; Camilloni, Carlo

    2012-01-01

    The mechanical properties of proteins and their force-induced structural changes play key roles in many biological processes. Previous studies have shown that natively folded proteins are brittle under tension, unfolding after small mechanical deformations, while partially folded intermediate...... states, such as molten globules, are compliant and can deform elastically a great amount before crossing the transition state barrier. Moreover, under tension proteins appear to unfold through a different sequence of events than during spontaneous unfolding. Here, we describe the response to force...... of the four-α-helix acyl-CoA binding protein (ACBP) in the low-force regime using optical tweezers and ratcheted molecular dynamics simulations. The results of our studies reveal an unprecedented mechanical behavior of a natively folded protein. ACBP displays an atypical compliance along two nearly orthogonal...

  12. TopSPICE Simulations for Temperature Compensation of ISFET/MEMFET Micro-Sensor

    Directory of Open Access Journals (Sweden)

    Sawsen AZZOUZI

    2014-05-01

    Full Text Available In this work, an ISFET (Ion Sensitive Field Effect Transistor/MEMFET (Membrane Field Effect Transistor interface circuit with temperature compensation has been successfully designed and simulated. In each interface, we used the macro-model of ISFET/MEMFET based chemical sensors simulated in TopSPICE. The simulation results of the different sensing circuits of ISFET/MEMFETs for temperature compensation show that the readout configuration for ISFET/MEMFET sensors based on Wheatstone-Bridge connection is the most effective with a temperature drift 5´10-6 mV/°C.

  13. Simulation of temperature conditions on APT of HMA mixes

    CSIR Research Space (South Africa)

    Steyn, WJVDM

    2008-10-01

    Full Text Available between these APT data and practical application of the outcomes of the tests. The paper starts with general background on the effect of temperature on the loading conditions and response of HMA materials, methods to manage it during APT testing...

  14. Native temperature regime influences soil response to simulated warming

    Science.gov (United States)

    Timothy G. Whitby; Michael D. Madritch

    2013-01-01

    Anthropogenic climate change is expected to increase global temperatures and potentially increase soil carbon (C) mineralization, which could lead to a positive feedback between global warming and soil respiration. However the magnitude and spatial variability of belowground responses to warming are not yet fully understood. Some of the variability may depend...

  15. 3-D Temperature and Stress Simulations of Hardening Concrete

    DEFF Research Database (Denmark)

    Jensen, Poul; Buhr, Birit; Thorborg, Jesper

    2003-01-01

    When concrete is cast, heat develops. When the concrete cools down there is a risk that thermal gradients induce cracks in the structure. In the Middle East this is especially important as extensive heat builds up due to the high ambient temperatures. Possible formed cracks will have a detrimenta...

  16. Simulation of the temperature distribution within a steel block cooled ...

    African Journals Online (AJOL)

    During the cooling stage, the metal structure and its properties may be adversely affected. The aim ... results are shown as illustrations of instantaneous temperature profiles which allow us to make a thermal diagnosis in order to optimise cooling systems and also to predict thermophysical behaviour of the studied material.

  17. Unfolding, aggregation, and seeded amyloid formation of lysine-58-cleaved beta(2)-microglobulin

    DEFF Research Database (Denmark)

    Heegaard, N.H.H.; Jørgensen, T.J.D.; Rozlosnik, N.

    2005-01-01

    . Using amide hydrogen/deuterium exchange monitored by mass spectrometry, we show that Delta K58-beta(2)m has increased unfolding rates compared to wt-beta(2)m and that unfolding is highly temperature dependent. The unfolding rate is I order of magnitude faster in Delta K58-beta(2)M than in wt-beta(2)m...... in the circulation of dialysis patients. This beta(2)M variant, Delta K58-beta(2)m, is a disulfide-linked two-chain molecule consisting of amino acid residues 1-57 and 59-99 of intact beta(2)m, and we here demonstrate and characterize its decreased conformational stability as compared to wild-type (wt) beta(2)M...

  18. Network Unfolding Map by Vertex-Edge Dynamics Modeling.

    Science.gov (United States)

    Verri, Filipe Alves Neto; Urio, Paulo Roberto; Zhao, Liang

    2018-02-01

    The emergence of collective dynamics in neural networks is a mechanism of the animal and human brain for information processing. In this paper, we develop a computational technique using distributed processing elements in a complex network, which are called particles, to solve semisupervised learning problems. Three actions govern the particles' dynamics: generation, walking, and absorption. Labeled vertices generate new particles that compete against rival particles for edge domination. Active particles randomly walk in the network until they are absorbed by either a rival vertex or an edge currently dominated by rival particles. The result from the model evolution consists of sets of edges arranged by the label dominance. Each set tends to form a connected subnetwork to represent a data class. Although the intrinsic dynamics of the model is a stochastic one, we prove that there exists a deterministic version with largely reduced computational complexity; specifically, with linear growth. Furthermore, the edge domination process corresponds to an unfolding map in such way that edges "stretch" and "shrink" according to the vertex-edge dynamics. Consequently, the unfolding effect summarizes the relevant relationships between vertices and the uncovered data classes. The proposed model captures important details of connectivity patterns over the vertex-edge dynamics evolution, in contrast to the previous approaches, which focused on only vertex or only edge dynamics. Computer simulations reveal that the new model can identify nonlinear features in both real and artificial data, including boundaries between distinct classes and overlapping structures of data.

  19. Reversible Unfolding of Rhomboid Intramembrane Proteases.

    Science.gov (United States)

    Panigrahi, Rashmi; Arutyunova, Elena; Panwar, Pankaj; Gimpl, Katharina; Keller, Sandro; Lemieux, M Joanne

    2016-03-29

    Denaturant-induced unfolding of helical membrane proteins provides insights into their mechanism of folding and domain organization, which take place in the chemically heterogeneous, anisotropic environment of a lipid membrane. Rhomboid proteases are intramembrane proteases that play key roles in various diseases. Crystal structures have revealed a compact helical bundle with a buried active site, which requires conformational changes for the cleavage of transmembrane substrates. A dimeric form of the rhomboid protease has been shown to be important for activity. In this study, we examine the mechanism of refolding for two distinct rhomboids to gain insight into their secondary structure-activity relationships. Although helicity is largely abolished in the unfolded states of both proteins, unfolding is completely reversible for HiGlpG but only partially reversible for PsAarA. Refolding of both proteins results in reassociation of the dimer, with a 90% regain of catalytic activity for HiGlpG but only a 70% regain for PsAarA. For both proteins, a broad, gradual transition from the native, folded state to the denatured, partly unfolded state was revealed with the aid of circular dichroism spectroscopy as a function of denaturant concentration, thus arguing against a classical two-state model as found for many globular soluble proteins. Thermal denaturation has irreversible destabilizing effects on both proteins, yet reveals important functional details regarding substrate accessibility to the buried active site. This concerted biophysical and functional analysis demonstrates that HiGlpG, with a simple six-transmembrane-segment organization, is more robust than PsAarA, which has seven predicted transmembrane segments, thus rendering HiGlpG amenable to in vitro studies of membrane-protein folding. Copyright © 2016 Biophysical Society. Published by Elsevier Inc. All rights reserved.

  20. Bosonic Fradkin-Tseytlin equations unfolded

    Energy Technology Data Exchange (ETDEWEB)

    Shaynkman, O.V. [I.E.Tamm Theory Department, Lebedev Physical Institute,Leninski prospect 53, 119991, Moscow (Russian Federation)

    2016-12-22

    We test infinite-dimensional extension of algebra su(k,k) proposed by Fradkin and Linetsky as the candidate for conformal higher spin algebra. Adjoint and twisted-adjoint representations of su(k,k) on the space of this algebra are carefully explored. For k=2 corresponding unfolded system is analyzed and it is shown to encode Fradkin-Tseytlin equations for the set of all integer spins 1,2,… with infinite multiplicity.

  1. Simulations of the Temperature Dependence of Amide I Vibration

    Czech Academy of Sciences Publication Activity Database

    Kaminský, Jakub; Bouř, Petr; Kubelka, J.

    2011-01-01

    Roč. 115, č. 1 (2011), s. 30-34 ISSN 1089-5639 R&D Projects: GA AV ČR IAA400550702; GA ČR GPP208/10/P356 Grant - others:AV ČR(CZ) M200550902; NSF(US) CAREER 0846140 Institutional research plan: CEZ:AV0Z40550506 Keywords : IR * peptides * simulations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.946, year: 2011

  2. Simulation of temperature distribution in cylindrical and prismatic lithium ion secondary batteries

    International Nuclear Information System (INIS)

    Inui, Y.; Kobayashi, Y.; Watanabe, Y.; Watase, Y.; Kitamura, Y.

    2007-01-01

    The authors develop two-dimensional and three-dimensional simulation codes of the transient response of the temperature distribution in the lithium ion secondary battery during a discharge cycle. At first, a two-dimensional simulation code for a cylindrical battery is developed, and the simulation results for a commercially available small size battery are compared with the corresponding experimental results. The simulation results of the transient temperature and voltage variations coincide very well with the experimental results. The simulation result of the temperature difference between the center of the battery body and the center of the battery side is also in reasonable agreement with the experimental result. Next, the authors develop a three-dimensional simulation code and perform numerical simulations for three large size prismatic batteries with the same capacity and different cross sectional shapes. It is made clear that selecting the battery with the laminated cross section has a remarkable effect on the suppression of the temperature rise in comparison with the battery with square cross section, whereas the effect of the lamination on the suppression of the temperature unevenness is unexpectedly small. These results indicate the accuracy and usefulness of the developed simulation codes

  3. Thermal, chemical and pH induced unfolding of turmeric root lectin: modes of denaturation.

    Directory of Open Access Journals (Sweden)

    Himadri Biswas

    Full Text Available Curcuma longa rhizome lectin, of non-seed origin having antifungal, antibacterial and α-glucosidase inhibitory activities, forms a homodimer with high thermal stability as well as acid tolerance. Size exclusion chromatography and dynamic light scattering show it to be a dimer at pH 7, but it converts to a monomer near pH 2. Circular dichroism spectra and fluorescence emission maxima are virtually indistinguishable from pH 7 to 2, indicating secondary and tertiary structures remain the same in dimer and monomer within experimental error. The tryptophan environment as probed by acrylamide quenching data yielded very similar data at pH 2 and pH 7, implying very similar folding for monomer and dimer. Differential scanning calorimetry shows a transition at 350.3 K for dimer and at 327.0 K for monomer. Thermal unfolding and chemical unfolding induced by guanidinium chloride for dimer are both reversible and can be described by two-state models. The temperatures and the denaturant concentrations at which one-half of the protein molecules are unfolded, are protein concentration-dependent for dimer but protein concentration-independent for monomer. The free energy of unfolding at 298 K was found to be 5.23 Kcal mol-1 and 14.90 Kcal mol-1 for the monomer and dimer respectively. The value of change in excess heat capacity upon protein denaturation (ΔCp is 3.42 Kcal mol-1 K-1 for dimer. The small ΔCp for unfolding of CLA reflects a buried hydrophobic core in the folded dimeric protein. These unfolding experiments, temperature dependent circular dichroism and dynamic light scattering for the dimer at pH 7 indicate its higher stability than for the monomer at pH 2. This difference in stability of dimeric and monomeric forms highlights the contribution of inter-subunit interactions in the former.

  4. Simulation of temperature distribution, BOD, and DO by thermal effluents of power plants

    International Nuclear Information System (INIS)

    Haeuser, J.

    1977-01-01

    A transient one, two, or three dimensional numerical model for simulation of heat load by power plants is presented. Water quality is determined by three parameters: temperature, biological oxygen demand (BOD), and disolved oxygen (DO). (orig.) [de

  5. Thermal Simulation of the Component Rework Profile Temperature

    OpenAIRE

    Nurminen, Janne

    2015-01-01

    The aim of this study was to clarify the possibilities and feasibility of the ther-mal simulation for the modeling of the rework process. The rework process modeling could enable an easy and fast access to the component and PWB level thermally critical effects like over and under heating of the component during the rework process. The modeling could also be used as a help of the real rework profile definition at an early phase of the electrical device development. The work includes a...

  6. Critical acceleration of finite temperature SU(2) gauge simulations

    International Nuclear Information System (INIS)

    Ben-Av, R.; Marcu, M.; Hamburg Univ.; Solomon, S.

    1991-04-01

    We present a cluster algorithm that strongly reduces critical slowing down for the SU(2) gauge theory on one time slice. The idea that underlies the new algorithm is to perform efficient flips for the signs of Polyakov loops. Ergodicity is ensured by combining it with a standard local algorithm. We show how to quantify critical slowing down for such a mixed algorithm. At the finite temperature transition, the dynamical critical exponent z is ≅0.5, whereas for the purely local algoirthm z ≅ 2. (orig.)

  7. Temperature Simulation of Greenhouse with CFD Methods and Optimal Sensor Placement

    Directory of Open Access Journals (Sweden)

    Yanzheng Liu

    2014-03-01

    Full Text Available The accuracy of information monitoring is significant to increase the effect of Greenhouse Environment Control. In this paper, by taking simulation for the temperature field in the greenhouse as an example, the CFD (Computational Fluid Dynamics simulation model for measuring the microclimate environment of greenhouse with the principle of thermal environment formation was established, and the temperature distributions under the condition of mechanical ventilation was also simulated. The results showed that the CFD model and its solution simulated for greenhouse thermal environment could describe the changing process of temperature environment within the greenhouse; the most suitable turbulent simulation model was the standard k?? model. Under the condition of mechanical ventilation, the average deviation between the simulated value and the measured value was 0.6, which was 4.5 percent of the measured value. The distribution of temperature filed had obvious layering structures, and the temperature in the greenhouse model decreased gradually from the periphery to the center. Based on these results, the sensor number and the optimal sensor placement were determined with CFD simulation method.

  8. Computer simulations of the restricted primitive model at very low temperature and density

    NARCIS (Netherlands)

    Valeriani, C.; Camp, P. J.; Zwanikken, J.W.; Van Roij, R.; Dijkstra, M.

    2010-01-01

    The problem of successfully simulating ionic fluids at low temperature and low density states is well known in the simulation literature: using conventional methods, the system is not able to equilibrate rapidly due to the presence of strongly associated cation–anion pairs. In this paper we present

  9. Fluid simulations of toroidal ion temperature gradient turbulence

    International Nuclear Information System (INIS)

    Sandberg, I.; Isliker, H.; Pavlenko, V.P.; Hizanidis, K.; Vlahos, L.

    2006-01-01

    The evolution of the toroidal ion temperature gradient mode instability is numerically studied by using the equations based on the standard reactive fluid model. The long-term dynamics of the instability are investigated using random-phase, small-amplitude fluctuations for initial conditions. The main events during the evolution of the instability that lead to the formation of large-scale coherent structures are described and the role of the dominant nonlinearities is clarified. The polarization drift nonlinearity leads to the inverse energy cascade while the convective ion heat nonlinearity is responsible for the saturation of the instability. Finally, the sensitivity of the saturated state to the initial plasma conditions is examined

  10. Neutron spectra unfolding with maximum entropy and maximum likelihood

    International Nuclear Information System (INIS)

    Itoh, Shikoh; Tsunoda, Toshiharu

    1989-01-01

    A new unfolding theory has been established on the basis of the maximum entropy principle and the maximum likelihood method. This theory correctly embodies the Poisson statistics of neutron detection, and always brings a positive solution over the whole energy range. Moreover, the theory unifies both problems of overdetermined and of underdetermined. For the latter, the ambiguity in assigning a prior probability, i.e. the initial guess in the Bayesian sense, has become extinct by virtue of the principle. An approximate expression of the covariance matrix for the resultant spectra is also presented. An efficient algorithm to solve the nonlinear system, which appears in the present study, has been established. Results of computer simulation showed the effectiveness of the present theory. (author)

  11. Declining global warming effects on the phenology of spring leaf unfolding.

    Science.gov (United States)

    Fu, Yongshuo H; Zhao, Hongfang; Piao, Shilong; Peaucelle, Marc; Peng, Shushi; Zhou, Guiyun; Ciais, Philippe; Huang, Mengtian; Menzel, Annette; Peñuelas, Josep; Song, Yang; Vitasse, Yann; Zeng, Zhenzhong; Janssens, Ivan A

    2015-10-01

    Earlier spring leaf unfolding is a frequently observed response of plants to climate warming. Many deciduous tree species require chilling for dormancy release, and warming-related reductions in chilling may counteract the advance of leaf unfolding in response to warming. Empirical evidence for this, however, is limited to saplings or twigs in climate-controlled chambers. Using long-term in situ observations of leaf unfolding for seven dominant European tree species at 1,245 sites, here we show that the apparent response of leaf unfolding to climate warming (ST, expressed in days advance of leaf unfolding per °C warming) has significantly decreased from 1980 to 2013 in all monitored tree species. Averaged across all species and sites, ST decreased by 40% from 4.0 ± 1.8 days °C(-1) during 1980-1994 to 2.3 ± 1.6 days °C(-1) during 1999-2013. The declining ST was also simulated by chilling-based phenology models, albeit with a weaker decline (24-30%) than observed in situ. The reduction in ST is likely to be partly attributable to reduced chilling. Nonetheless, other mechanisms may also have a role, such as 'photoperiod limitation' mechanisms that may become ultimately limiting when leaf unfolding dates occur too early in the season. Our results provide empirical evidence for a declining ST, but also suggest that the predicted strong winter warming in the future may further reduce ST and therefore result in a slowdown in the advance of tree spring phenology.

  12. Numerical simulations on a high-temperature particle moving in coolant

    International Nuclear Information System (INIS)

    Li Xiaoyan; Shang Zhi; Xu Jijun

    2006-01-01

    This study considers the coupling effect between film boiling heat transfer and evaporation drag around a hot-particle in cold liquid. Taking momentum and energy equations of the vapor film into account, a transient single particle model under FCI conditions has been established. The numerical simulations on a high-temperature particle moving in coolant have been performed using Gear algorithm. Adaptive dynamic boundary method is adopted during simulating to matching the dynamic boundary that is caused by vapor film changing. Based on the method presented above, the transient process of high-temperature particles moving in coolant can be simulated. The experimental results prove the validity of the HPMC model. (authors)

  13. Simulation tests for temperature mixing in a core bottom model of the HTR-module

    International Nuclear Information System (INIS)

    Damm, G.; Wehrlein, R.

    1992-01-01

    Interatom and Siemens are developing a helium-cooled Modular High Temperature Reactor. Under nominal operating conditions temperature differences of up to 120deg C will occur in the 700deg C hot helium flow leaving the core. In addition, cold gas leakages into the hot gas header can produce even higher temperature differences in the coolant flow. At the outlet of the reactor only a very low temperature difference of maximum ± 15deg C is allowed in order to avoid damages at the heat exchanging components due to alternating thermal loads. Since it is not possible to calculate the complex flow behaviour, experimental investigations of the temperature mixing in the core bottom had to be carried out in order to guarantee the necessary reduction of temperature differences in the helium. The presented air simulation tests in a 1:2.9 scaled plexiglas model of the core bottom showed an extremely high mixing rate of the hot gas header and the hot gas duct of the reactor. The temperature mixing of the simulated coolant flow as well as the leakage flows was larger than 95%. Transfered to reactor conditions this means a temperature difference of only ± 3deg C for the main flow at a quite resonable pressure drop. For the cold gas leakages temperature differences in the hot gas up to 400deg C proved to be permissible. The results of the simulation experiments in the Aerodynamic Test Facility of Interatom permitted to design a shorter bottom reflector of the core. (orig.)

  14. Solar cooker effect test and temperature field simulation of radio telescope subreflector

    International Nuclear Information System (INIS)

    Chen, Deshen; Wang, Huajie; Qian, Hongliang; Zhang, Gang; Shen, Shizhao

    2016-01-01

    Highlights: • Solar cooker effect test of a telescope subreflector is conducted for the first time. • The cause and temperature distribution regularities are analyzed contrastively. • Simulation methods are proposed using light beam segmentation and tracking methods. • The validity of simulation methods is evaluated using the test results. - Abstract: The solar cooker effect can cause a local high temperature of the subreflector and can directly affect the working performance of the radio telescope. To study the daily temperature field and solar cooker effect of a subreflector, experimental studies are carried out with a 3-m-diameter radio telescope model for the first time. Initially, the solar temperature distribution rules, especially the solar cooker effect, are summarized according to the field test results under the most unfavorable conditions. Then, a numerical simulation for the solar temperature field of the subreflector is studied by light beam segmentation and tracking methods. Finally, the validity of the simulation methods is evaluated using the test results. The experimental studies prove that the solar cooker effect really exists and should not be overlooked. In addition, simulation methods for the subreflector temperature field proposed in this paper are effective. The research methods and conclusions can provide valuable references for thermal design, monitoring and control of similar high-precision radio telescopes.

  15. Thermal unfolding of a Ca- and Lanthanide-binding protein

    Energy Technology Data Exchange (ETDEWEB)

    Fahmy, Karim [Helmholtz-Zentrum Dresden-Rossendorf e.V., Dresden (Germany). Biophysics; Goettfert, M. [Technische Univ. Dresden (Germany); Knoeppel, J.

    2017-06-01

    The MIIA (metal ion-induced autocleavage)-domain of the protein Vic001052 from the pathogen Vibrio coralliilyticus, comprises 173 amino acids and exhibits Ca-dependent autoproteolytic activity. It shows homology to nodulation proteins which are secreted by Rhizobiacea into plant host cells where they exert Ca-dependent functions. We have studied the structural and energetic aspects of metal protein interactions of the MIIA domain which appear attractive for engineering metal-binding synthetic peptides. Using a non-cleavable MIIA domain construct, we detected very similar structural changes upon binding to Ca{sup 2+} and Eu{sup 3+}. The thermal denaturation of the Ca-bound state was studied by circular dichroism spectroscopy. The metal-bound folded state unfolds reversibly into an unstructured metal-free state similar to the metal-free state at room temperature.

  16. Temperature dependence of creep compliance of highly cross-linked epoxy: A molecular simulation study

    International Nuclear Information System (INIS)

    Khabaz, Fardin; Khare, Ketan S.; Khare, Rajesh

    2014-01-01

    We have used molecular dynamics (MD) simulations to study the effect of temperature on the creep compliance of neat cross-linked epoxy. Experimental studies of mechanical behavior of cross-linked epoxy in literature commonly report creep compliance values, whereas molecular simulations of these systems have primarily focused on the Young’s modulus. In this work, in order to obtain a more direct comparison between experiments and simulations, atomistically detailed models of the cross-linked epoxy are used to study their creep compliance as a function of temperature using MD simulations. The creep tests are performed by applying a constant tensile stress and monitoring the resulting strain in the system. Our results show that simulated values of creep compliance increase with an increase in both time and temperature. We believe that such calculations of the creep compliance, along with the use of time temperature superposition, hold great promise in connecting the molecular insight obtained from molecular simulation at small length- and time-scales with the experimental behavior of such materials. To the best of our knowledge, this work is the first reported effort that investigates the creep compliance behavior of cross-linked epoxy using MD simulations

  17. Thermophysical properties of liquid Ni around the melting temperature from molecular dynamics simulation

    Energy Technology Data Exchange (ETDEWEB)

    Rozas, R. E. [Institut für Theoretische Physik II: Soft Matter, Heinrich Heine-Universität Düsseldorf, Universitätsstraße 1, 40225 Düsseldorf (Germany); Department of Physics, University of Bío-Bío, Av. Collao 1202, P.O. Box 5C, Concepción (Chile); Demiraǧ, A. D.; Horbach, J. [Institut für Theoretische Physik II: Soft Matter, Heinrich Heine-Universität Düsseldorf, Universitätsstraße 1, 40225 Düsseldorf (Germany); Toledo, P. G. [Chemical Engineering Department and Surface Analysis Laboratory (ASIF), University of Concepción, P.O. Box 160-C, Correo 3, Concepción (Chile)

    2016-08-14

    Thermophysical properties of liquid nickel (Ni) around the melting temperature are investigated by means of classical molecular dynamics (MD) simulation, using three different embedded atom method potentials to model the interactions between the Ni atoms. Melting temperature, enthalpy, static structure factor, self-diffusion coefficient, shear viscosity, and thermal diffusivity are compared to recent experimental results. Using ab initio MD simulation, we also determine the static structure factor and the mean-squared displacement at the experimental melting point. For most of the properties, excellent agreement is found between experiment and simulation, provided the comparison relative to the corresponding melting temperature. We discuss the validity of the Hansen-Verlet criterion for the static structure factor as well as the Stokes-Einstein relation between self-diffusion coefficient and shear viscosity. The thermal diffusivity is extracted from the autocorrelation function of a wavenumber-dependent temperature fluctuation variable.

  18. Melting Penetration Simulation of Fe-U System at High Temperature Using MPS-LER

    International Nuclear Information System (INIS)

    Mustari, A P A; Irwanto, Dwi; Yamaji, A

    2016-01-01

    Melting penetration information of Fe-U system is necessary for simulating the molten core behavior during severe accident in nuclear power plants. For Fe-U system, the information is mainly obtained from experiment, i.e. TREAT experiment. However, there is no reported data on SS304 at temperature above 1350°C. The MPS-LER has been developed and validated to simulate melting penetration on Fe-U system. The MPS-LER modelled the eutectic phenomenon by solving the diffusion process and by applying the binary phase diagram criteria. This study simulates the melting penetration of the system at higher temperature using MPS-LER. Simulations were conducted on SS304 at 1400, 1450 and 1500°C. The simulation results show rapid increase of melting penetration rate. (paper)

  19. Simulation study of temperature-dependent diffusion behaviors of Ag/Ag(001) at low substrate temperature

    Energy Technology Data Exchange (ETDEWEB)

    Cai, Danyun; Mo, Yunjie [State Key Laboratory of Optoelectronic Materials and Technologies, School of Electronics and Information Technology, Sun Yat-sen University, Guangzhou, 510275 (China); Feng, Xiaofang [State Key Laboratory of Optoelectronic Materials and Technologies, School of Physics, Sun Yat-sen University, Guangzhou, 510275 (China); He, Yingyou [State Key Laboratory of Optoelectronic Materials and Technologies, School of Electronics and Information Technology, Sun Yat-sen University, Guangzhou, 510275 (China); Jiang, Shaoji, E-mail: stsjsj@mail.sysu.edu.cn [State Key Laboratory of Optoelectronic Materials and Technologies, School of Physics, Sun Yat-sen University, Guangzhou, 510275 (China)

    2017-06-01

    Highlights: • The model of combinations of nearest-neighbor atoms of adatom was built to calculate the diffusion barrier of every configuration for Ag/Ag(001). • The complete potential energy curve of a specific diffusion path on the surface was worked out with the help of elementary diffusion behaviors. • The non-monotonic relation between the surface roughness and the substrate temperature (decreasing from 300 K to 100 K) was demonstrated. • A theoretical explanation of diffusion mechanism for the non-monotonic variation of roughness at low substrate temperature was presented. - Abstract: In this study, a model based on the First Principles calculations and Kinetic Monte Carlo simulation were established to study the growth characteristic of Ag thin film at low substrate temperature. On the basis of the interaction between the adatom and nearest-neighbor atoms, some simplifications and assumptions were made to categorize the diffusion behaviors of Ag adatoms on Ag(001). Then the barriers of all possible diffusion behaviors were calculated using the Climbing Image Nudged Elastic Band method (CI-NEB). Based on the Arrhenius formula, the morphology variation, which is attributed to the surface diffusion behaviors during the growth, was simulated with a temperature-dependent KMC model. With this model, a non-monotonic relation between the surface roughness and the substrate temperature (decreasing from 300 K to 100 K) were discovered. The analysis of the temperature dependence on diffusion behaviors presents a theoretical explanation of diffusion mechanism for the non-monotonic variation of roughness at low substrate temperature.

  20. Simulation study of temperature-dependent diffusion behaviors of Ag/Ag(001) at low substrate temperature

    International Nuclear Information System (INIS)

    Cai, Danyun; Mo, Yunjie; Feng, Xiaofang; He, Yingyou; Jiang, Shaoji

    2017-01-01

    Highlights: • The model of combinations of nearest-neighbor atoms of adatom was built to calculate the diffusion barrier of every configuration for Ag/Ag(001). • The complete potential energy curve of a specific diffusion path on the surface was worked out with the help of elementary diffusion behaviors. • The non-monotonic relation between the surface roughness and the substrate temperature (decreasing from 300 K to 100 K) was demonstrated. • A theoretical explanation of diffusion mechanism for the non-monotonic variation of roughness at low substrate temperature was presented. - Abstract: In this study, a model based on the First Principles calculations and Kinetic Monte Carlo simulation were established to study the growth characteristic of Ag thin film at low substrate temperature. On the basis of the interaction between the adatom and nearest-neighbor atoms, some simplifications and assumptions were made to categorize the diffusion behaviors of Ag adatoms on Ag(001). Then the barriers of all possible diffusion behaviors were calculated using the Climbing Image Nudged Elastic Band method (CI-NEB). Based on the Arrhenius formula, the morphology variation, which is attributed to the surface diffusion behaviors during the growth, was simulated with a temperature-dependent KMC model. With this model, a non-monotonic relation between the surface roughness and the substrate temperature (decreasing from 300 K to 100 K) were discovered. The analysis of the temperature dependence on diffusion behaviors presents a theoretical explanation of diffusion mechanism for the non-monotonic variation of roughness at low substrate temperature.

  1. Comparison of Simulated Stem Temperatures and Observed Air Temperatures with Observed Stem Growth in Forest Openings

    Science.gov (United States)

    Brian E. Potter; Terry Strong

    2002-01-01

    Phenology, the study of how plant or animal developmental stages relate to the organism's surrounding climate, is a well established discipline with roots dating back more than 2000 years (Hopp and Blair, 1973). For example, correlations are often noted between budbreak or first blossom and integrated air temperature (commonly referred to as heat sums.) The...

  2. Identification of an Unfolding Intermediate for a DNA Lesion Bypass Polymerase

    Science.gov (United States)

    Sherrer, Shanen M.; Maxwell, Brian A.; Pack, Lindsey R.; Fiala, Kevin A.; Fowler, Jason D.; Zhang, Jun; Suo, Zucai

    2012-01-01

    Sulfolobus solfataricusDNA Polymerase IV (Dpo4), a prototype Y-family DNA polymerase, has been well characterized biochemically and biophysically at 37 °C or lower temperatures. However, the physiological temperature of the hyperthermophile S. solfataricus is approximately 80 °C. With such a large discrepancy in temperature, the in vivo relevance of these in vitro studies of Dpo4 has been questioned. Here, we employed circular dichroism spectroscopy and fluorescence-based thermal scanning to investigate the secondary structural changes of Dpo4 over a temperature range from 26 to 119 °C. Dpo4 was shown to display a high melting temperature characteristic of hyperthermophiles. Unexpectedly, the Little Finger domain of Dpo4, which is only found in the Y-family DNA polymerases, was shown to be more thermostable than the polymerase core. More interestingly, Dpo4 exhibited a three-state cooperative unfolding profile with an unfolding intermediate. The linker region between the Little Finger and Thumb domains of Dpo4 was found to be a source of structural instability. Through site-directed mutagenesis, the interactions between the residues in the linker region and the Palm domain were identified to play a critical role in the formation of the unfolding intermediate. Notably, the secondary structure of Dpo4 was not altered when the temperature was increased from 26 to 87.5 °C. Thus, in addition to providing structural insights into the thermal stability and an unfolding intermediate of Dpo4, our work also validated the relevance of the in vitro studies of Dpo4 performed at temperatures significantly lower than 80 °C. PMID:22667759

  3. Simulating the effect of climate change on stream temperature in the Trout Lake Watershed, Wisconsin

    Energy Technology Data Exchange (ETDEWEB)

    Selbig, William R., E-mail: wrselbig@usgs.gov

    2015-07-15

    The potential for increases in stream temperature across many spatial and temporal scales as a result of climate change can pose a difficult challenge for environmental managers, especially when addressing thermal requirements for sensitive aquatic species. This study evaluates simulated changes to the thermal regime of three northern Wisconsin streams in response to a projected changing climate using a modeling framework and considers implications of thermal stresses to the fish community. The Stream Network Temperature Model (SNTEMP) was used in combination with a coupled groundwater and surface water flow model to assess forecasts in climate from six global circulation models and three emission scenarios. Model results suggest that annual average stream temperature will steadily increase approximately 1.1 to 3.2 °C (varying by stream) by the year 2100 with differences in magnitude between emission scenarios. Daily mean stream temperature during the months of July and August, a period when cold-water fish communities are most sensitive, showed excursions from optimal temperatures with increased frequency compared to current conditions. Projections of daily mean stream temperature, in some cases, were no longer in the range necessary to sustain a cold water fishery. - Highlights: • A stream temperature model was calibrated for three streams in northern Wisconsin. • The effect of climate change on stream temperature was simulated in each stream. • Annual average stream temperature was projected to rise from 1 to 3 °C by 2100. • Forecasts of stream temperature exceeded optimal ranges for brook trout.

  4. The Role of E27-K31 and E56-K10 Salt-Bridge Pairs in the Unfolding Mechanism of the B1 Domain of Protein G

    Directory of Open Access Journals (Sweden)

    Tony Ibnu Sumaryada

    2018-02-01

    Full Text Available Molecular dynamics simulations of the B1 fragment of protein G (56 residues have been performed at 325, 350, 375, 400, 450 and 500 K for 10 ns. An analysis of its structural and energetic parameters has indicated that the unfolding process of the GB1 protein begins at 900 ps of a 500-K simulation. The unfolding process is initiated when hydrogen bonds in the hydrophobic core region are broken; it continues with the α-helix transformation into coils and turns and ends with the destruction of the β-hairpins. These unfolding events are consistent with the hybrid model of the protein folding/unfolding mechanism, which is a compromise between the hydrophobic core collapse model and the zipper model. Salt-bridge pairs were found to play an important role in the unfolding process by maintaining the integrity of the tertiary structure of the protein. The breaking (or disappearance of the salt-bridge pairs E27–K31 (in the α-helix and E56–K10 (connecting β4 and β1 has resulted in the destruction of secondary structures and indicates the beginning of the unfolding process. Our results also suggest that the unfolding process in this simulation was not a complete denaturation of the protein because some β-hairpins remained

  5. Simulations of the broad line region of NGC 5548 with CLOUDY code: Temperature determination

    Directory of Open Access Journals (Sweden)

    Ilić D.

    2007-01-01

    Full Text Available In this paper an analysis of the physical properties of the Broad Line Region (BLR of the active galaxy NGC 5548 is presented. Using the photoionization code CLOUDY and the measurements of Peterson et al. (2002, the physical conditions of the BLR are simulated and the BLR temperature is obtained. This temperature was compared to the temperature estimated with the Boltzmann-Plot (BP method (Popović et al. 2007. It was shown that the measured variability in the BLR temperature could be due to the change in the hydrogen density.

  6. Numerical simulation of the temperature effects on the performance of rotational supercavitating evaporator

    International Nuclear Information System (INIS)

    Zheng, Z Y; Cheng, J P; Li, F C; Zhang, M; Li, Q; Kulagin, V A

    2015-01-01

    With the application of supercavitation effect, a novel device named Rotational Supercavitating Evaporator (RSCE) has been designed for desalination. In order to study the effect of temperature on the performance of RSCE and then direct the experimental study on RSCE for the next step, numerical simulations are conducted on the supercavitating flows in RSCE under different temperatures and rotational speeds. The results show that the rotational speed, resistance moment and mechanical energy consumed by the rotational cavitator under the critical state with the largest supercavity, decrease with the increase of temperature. And the area and volume of the supercavity increase exponentially with the increase of temperature under the same rotational speed

  7. Simulated body temperature rhythms reveal the phase-shifting behavior and plasticity of mammalian circadian oscillators

    Science.gov (United States)

    Saini, Camille; Morf, Jörg; Stratmann, Markus; Gos, Pascal; Schibler, Ueli

    2012-01-01

    The circadian pacemaker in the suprachiasmatic nuclei (SCN) of the hypothalamus maintains phase coherence in peripheral cells through metabolic, neuronal, and humoral signaling pathways. Here, we investigated the role of daily body temperature fluctuations as possible systemic cues in the resetting of peripheral oscillators. Using precise temperature devices in conjunction with real-time monitoring of the bioluminescence produced by circadian luciferase reporter genes, we showed that simulated body temperature cycles of mice and even humans, with daily temperature differences of only 3°C and 1°C, respectively, could gradually synchronize circadian gene expression in cultured fibroblasts. The time required for establishing the new steady-state phase depended on the reporter gene, but after a few days, the expression of each gene oscillated with a precise phase relative to that of the temperature cycles. Smooth temperature oscillations with a very small amplitude could synchronize fibroblast clocks over a wide temperature range, and such temperature rhythms were also capable of entraining gene expression cycles to periods significantly longer or shorter than 24 h. As revealed by genetic loss-of-function experiments, heat-shock factor 1 (HSF1), but not HSF2, was required for the efficient synchronization of fibroblast oscillators to simulated body temperature cycles. PMID:22379191

  8. Simulated body temperature rhythms reveal the phase-shifting behavior and plasticity of mammalian circadian oscillators.

    Science.gov (United States)

    Saini, Camille; Morf, Jörg; Stratmann, Markus; Gos, Pascal; Schibler, Ueli

    2012-03-15

    The circadian pacemaker in the suprachiasmatic nuclei (SCN) of the hypothalamus maintains phase coherence in peripheral cells through metabolic, neuronal, and humoral signaling pathways. Here, we investigated the role of daily body temperature fluctuations as possible systemic cues in the resetting of peripheral oscillators. Using precise temperature devices in conjunction with real-time monitoring of the bioluminescence produced by circadian luciferase reporter genes, we showed that simulated body temperature cycles of mice and even humans, with daily temperature differences of only 3°C and 1°C, respectively, could gradually synchronize circadian gene expression in cultured fibroblasts. The time required for establishing the new steady-state phase depended on the reporter gene, but after a few days, the expression of each gene oscillated with a precise phase relative to that of the temperature cycles. Smooth temperature oscillations with a very small amplitude could synchronize fibroblast clocks over a wide temperature range, and such temperature rhythms were also capable of entraining gene expression cycles to periods significantly longer or shorter than 24 h. As revealed by genetic loss-of-function experiments, heat-shock factor 1 (HSF1), but not HSF2, was required for the efficient synchronization of fibroblast oscillators to simulated body temperature cycles.

  9. Simulation of temperature effect on microalgae culture in a tubular photo bioreactor for local solar irradiance

    Science.gov (United States)

    Shahriar, M.; Deb, Ujjwal Kumar; Rahman, Kazi Afzalur

    2017-06-01

    Microalgae based biofuel is now an emerging source of renewable energy alternative to the fossil fuel. This paper aims to present computational model of microalgae culture taking effect of solar irradiance and corresponding temperature in a photo bioreactor (PBR). As microalgae is a photosynthetic microorganism, so irradiance of sunlight is one of the important limiting factors for the proper growth of microalgae cells as temperature is associated with it. We consider the transient behaviour of temperature inside the photo bioreactor for a microalgae culture. The optimum range of temperature for outdoor cultivation of microalgae is about 16-35°c and out of this range the cell growth inhibits. Many correlations have already been established to investigate the heat transfer phenomena inside a tubular PBR. However, none of them are validated yet numerically by using a user defined function in a simulated model. A horizontal tubular PBR length 20.5m with radius 0.05m has taken account to investigate the temperature effect for the growth of microalgae cell. As the solar irradiance varies at any geographic latitude for a year so an empirical relation is established between local solar irradiance and temperature to simulate the effect. From our simulation, we observed that the growth of microalgae has a significant effect of temperature and the solar irradiance of our locality is suitable for the culture of microalgae.

  10. Computer simulations of the restricted primitive model at very low temperature and density

    International Nuclear Information System (INIS)

    Valeriani, Chantal; Camp, Philip J; Zwanikken, Jos W; Van Roij, Rene; Dijkstra, Marjolein

    2010-01-01

    The problem of successfully simulating ionic fluids at low temperature and low density states is well known in the simulation literature: using conventional methods, the system is not able to equilibrate rapidly due to the presence of strongly associated cation-anion pairs. In this paper we present a numerical method for speeding up computer simulations of the restricted primitive model (RPM) at low temperatures (around the critical temperature) and at very low densities (down to 10 -10 σ -3 , where σ is the ion diameter). Experimentally, this regime corresponds to typical concentrations of electrolytes in nonaqueous solvents. As far as we are aware, this is the first time that the RPM has been equilibrated at such extremely low concentrations. More generally, this method could be used to equilibrate other systems that form aggregates at low concentrations.

  11. In-flight thermal experiments for LISA Pathfinder: Simulating temperature noise at the Inertial Sensors

    International Nuclear Information System (INIS)

    Armano, M; Audley, H; Born, M; Danzmann, K; Diepholz, I; Auger, G; Binetruy, P; Baird, J; Bortoluzzi, D; Brandt, N; Fitzsimons, E; Bursi, A; Caleno, M; Cavalleri, A; Cesarini, A; Dolesi, R; Ferroni, V; Cruise, M; Dunbar, N; Ferraioli, L

    2015-01-01

    Thermal Diagnostics experiments to be carried out on board LISA Pathfinder (LPF) will yield a detailed characterisation of how temperature fluctuations affect the LTP (LISA Technology Package) instrument performance, a crucial information for future space based gravitational wave detectors as the proposed eLISA. Amongst them, the study of temperature gradient fluctuations around the test masses of the Inertial Sensors will provide as well information regarding the contribution of the Brownian noise, which is expected to limit the LTP sensitivity at frequencies close to 1 mHz during some LTP experiments. In this paper we report on how these kind of Thermal Diagnostics experiments were simulated in the last LPF Simulation Campaign (November, 2013) involving all the LPF Data Analysis team and using an end-to-end simulator of the whole spacecraft. Such simulation campaign was conducted under the framework of the preparation for LPF operations. (paper)

  12. Computational fluid dynamic on the temperature simulation of air preheat effect combustion in propane turbulent flame

    Science.gov (United States)

    Elwina; Yunardi; Bindar, Yazid

    2018-04-01

    this paper presents results obtained from the application of a computational fluid dynamics (CFD) code Fluent 6.3 to modelling of temperature in propane flames with and without air preheat. The study focuses to investigate the effect of air preheat temperature on the temperature of the flame. A standard k-ε model and Eddy Dissipation model are utilized to represent the flow field and combustion of the flame being investigated, respectively. The results of calculations are compared with experimental data of propane flame taken from literature. The results of the study show that a combination of the standard k-ε turbulence model and eddy dissipation model is capable of producing reasonable predictions of temperature, particularly in axial profile of all three flames. Both experimental works and numerical simulation showed that increasing the temperature of the combustion air significantly increases the flame temperature.

  13. An Exospheric Temperature Model Based On CHAMP Observations and TIEGCM Simulations

    Science.gov (United States)

    Ruan, Haibing; Lei, Jiuhou; Dou, Xiankang; Liu, Siqing; Aa, Ercha

    2018-02-01

    In this work, thermospheric densities from the accelerometer measurement on board the CHAMP satellite during 2002-2009 and the simulations from the National Center for Atmospheric Research Thermosphere Ionosphere Electrodynamics General Circulation Model (NCAR-TIEGCM) are employed to develop an empirical exospheric temperature model (ETM). The two-dimensional basis functions of the ETM are first provided from the principal component analysis of the TIEGCM simulations. Based on the exospheric temperatures derived from CHAMP thermospheric densities, a global distribution of the exospheric temperatures is reconstructed. A parameterization is conducted for each basis function amplitude as a function of solar-geophysical and seasonal conditions. Thus, the ETM can be utilized to model the thermospheric temperature and mass density under a specified condition. Our results showed that the averaged standard deviation of the ETM is generally less than 10% than approximately 30% in the MSIS model. Besides, the ETM reproduces the global thermospheric evolutions including the equatorial thermosphere anomaly.

  14. Prediction method for the lubricating oil temperature of manual transaxle; Manual transaxle no yuon yosoku simulation

    Energy Technology Data Exchange (ETDEWEB)

    Iritani, M; Kaneda, K; Ibaraki, K [Toyota Central Research and Development Labs., Inc., Aichi (Japan); Suzuki, K; Morita, Y [Toyota Motor Corp., Aichi (Japan)

    1997-10-01

    Heat transfer and flow characteristics in manual transaxle (MT) are not clear. The measurement of the heat flux and the heat generations and the flow visualization were conducted for quantitative analysis of the heat transfer phenomena in the MT. A simulating technique for the lubricant temperature was developed with these experimental data and the prediction accuracy was within 3degC under the various operating conditions. The simulation was verified to be useful for estimating the lubricant temperature reduction by the lubricant volume reduction, air flow improvement around MT, etc. 7 refs., 8 figs.

  15. Exploring the Unfolding Pathway of Maltose Binding Proteins: An Integrated Computational Approach

    KAUST Repository

    Guardiani, Carlo; Marino, Daniele Di; Tramontano, Anna; Chinappi, Mauro; Cecconi, Fabio

    2014-01-01

    © 2014 American Chemical Society. Recent single-molecule force spectroscopy experiments on the Maltose Binding Proteins (MBPs) identified four stable structural units, termed unfoldons, that resist mechanical stress and determine the intermediates of the unfolding pathway. In this work, we analyze the topological origin and the dynamical role of the unfoldons using an integrated approach which combines a graph-theoretical analysis of the interaction network of the MBP native-state with steered molecular dynamics simulations. The topological analysis of the native state, while revealing the structural nature of the unfoldons, provides a framework to interpret the MBP mechanical unfolding pathway. Indeed, the experimental pathway can be effectively predicted by means of molecular dynamics simulations with a simple topology-based and low-resolution model of the MBP. The results obtained from the coarse-grained approach are confirmed and further refined by all-atom molecular dynamics.

  16. Exploring the Unfolding Pathway of Maltose Binding Proteins: An Integrated Computational Approach

    KAUST Repository

    Guardiani, Carlo

    2014-09-09

    © 2014 American Chemical Society. Recent single-molecule force spectroscopy experiments on the Maltose Binding Proteins (MBPs) identified four stable structural units, termed unfoldons, that resist mechanical stress and determine the intermediates of the unfolding pathway. In this work, we analyze the topological origin and the dynamical role of the unfoldons using an integrated approach which combines a graph-theoretical analysis of the interaction network of the MBP native-state with steered molecular dynamics simulations. The topological analysis of the native state, while revealing the structural nature of the unfoldons, provides a framework to interpret the MBP mechanical unfolding pathway. Indeed, the experimental pathway can be effectively predicted by means of molecular dynamics simulations with a simple topology-based and low-resolution model of the MBP. The results obtained from the coarse-grained approach are confirmed and further refined by all-atom molecular dynamics.

  17. Performance of the general circulation models in simulating temperature and precipitation over Iran

    Science.gov (United States)

    Abbasian, Mohammadsadegh; Moghim, Sanaz; Abrishamchi, Ahmad

    2018-03-01

    General Circulation Models (GCMs) are advanced tools for impact assessment and climate change studies. Previous studies show that the performance of the GCMs in simulating climate variables varies significantly over different regions. This study intends to evaluate the performance of the Coupled Model Intercomparison Project phase 5 (CMIP5) GCMs in simulating temperature and precipitation over Iran. Simulations from 37 GCMs and observations from the Climatic Research Unit (CRU) were obtained for the period of 1901-2005. Six measures of performance including mean bias, root mean square error (RMSE), Nash-Sutcliffe efficiency (NSE), linear correlation coefficient (r), Kolmogorov-Smirnov statistic (KS), Sen's slope estimator, and the Taylor diagram are used for the evaluation. GCMs are ranked based on each statistic at seasonal and annual time scales. Results show that most GCMs perform reasonably well in simulating the annual and seasonal temperature over Iran. The majority of the GCMs have a poor skill to simulate precipitation, particularly at seasonal scale. Based on the results, the best GCMs to represent temperature and precipitation simulations over Iran are the CMCC-CMS (Euro-Mediterranean Center on Climate Change) and the MRI-CGCM3 (Meteorological Research Institute), respectively. The results are valuable for climate and hydrometeorological studies and can help water resources planners and managers to choose the proper GCM based on their criteria.

  18. Turbulent flow and temperature noise simulation by a multiparticle Monte Carlo method

    International Nuclear Information System (INIS)

    Hughes, G.; Overton, R.S.

    1980-10-01

    A statistical method of simulating real-time temperature fluctuations in liquid sodium pipe flow, for potential application to the estimation of temperature signals generated by subassembly blockages in LMFBRs is described. The method is based on the empirical characterisation of the flow by turbulence intensity and macroscale, radial velocity correlations and spectral form. These are used to produce realisations of the correlated motion of successive batches of representative 'marker particles' released at discrete time intervals into the flow. Temperature noise is generated by the radial mixing of the particles as they move downstream from an assumed mean temperature profile, where they acquire defined temperatures. By employing multi-particle batches, it is possible to perform radial heat transfer calculations, resulting in axial dissipation of the temperature noise levels. A simulated temperature-time signal is built up by recording the temperature at a given point in the flow as each batch of particles reaches the radial measurement plane. This is an advantage over conventional techniques which can usually only predict time-averaged parameters. (U.K.)

  19. Temperature distribution analysis of tissue water vaporization during microwave ablation: experiments and simulations.

    Science.gov (United States)

    Ai, Haiming; Wu, Shuicai; Gao, Hongjian; Zhao, Lei; Yang, Chunlan; Zeng, Yi

    2012-01-01

    The temperature distribution in the region near a microwave antenna is a critical factor that affects the entire temperature field during microwave ablation of tissue. It is challenging to predict this distribution precisely, because the temperature in the near-antenna region varies greatly. The effects of water vaporisation and subsequent tissue carbonisation in an ex vivo porcine liver were therefore studied experimentally and in simulations. The enthalpy and high-temperature specific absorption rate (SAR) of liver tissues were calculated and incorporated into the simulation process. The accuracy of predictions for near-field temperatures in our simulations has reached the level where the average maximum error is less than 5°C. In addition, a modified thermal model that accounts for water vaporisation and the change in the SAR distribution pattern is proposed and validated with experiment. The results from this study may be useful in the clinical practice of microwave ablation and can be applied to predict the temperature field in surgical planning.

  20. Temperature specification in atomistic molecular dynamics and its impact on simulation efficacy

    Science.gov (United States)

    Ocaya, R. O.; Terblans, J. J.

    2017-10-01

    Temperature is a vital thermodynamical function for physical systems. Knowledge of system temperature permits assessment of system ergodicity, entropy, system state and stability. Rapid theoretical and computational developments in the fields of condensed matter physics, chemistry, material science, molecular biology, nanotechnology and others necessitate clarity in the temperature specification. Temperature-based materials simulations, both standalone and distributed computing, are projected to grow in prominence over diverse research fields. In this article we discuss the apparent variability of temperature modeling formalisms used currently in atomistic molecular dynamics simulations, with respect to system energetics,dynamics and structural evolution. Commercial simulation programs, which by nature are heuristic, do not openly discuss this fundamental question. We address temperature specification in the context of atomistic molecular dynamics. We define a thermostat at 400K relative to a heat bath at 300K firstly using a modified ab-initio Newtonian method, and secondly using a Monte-Carlo method. The thermostatic vacancy formation and cohesion energies, equilibrium lattice constant for FCC copper is then calculated. Finally we compare and contrast the results.

  1. CFD Simulation of Temperature Variation in Carboniferous Rock Strata During UCG

    Directory of Open Access Journals (Sweden)

    Tomasz Janoszek

    2013-01-01

    Full Text Available The numerical simulation was based on the computational fluid dynamics formalism in order to identify the change of temperature in rock strata during underground coal gasification (UCG. The calculations simulated the coal gasification process using oxygen and water vapour as a gasification agent in 120 hours. Based on the selected software (Ansys-Fluent a model of underground coal gasification (UCG process was developed. The flow of the gasification agent, the description of the turbulence model, the heat-exchange model and the method of simulation of chemical reactions of gasification are presented herein.

  2. Neutron spectrum unfolding using computer code SAIPS

    International Nuclear Information System (INIS)

    Karim, S.

    1999-01-01

    The main objective of this project was to study the neutron energy spectrum at rabbit station-1 in Pakistan Research Reactor (PARR-I). To do so, multiple foils activation method was used to get the saturated activities. The computer code SAIPS was used to unfold the neutron spectra from the measured reaction rates. Of the three built in codes in SAIPS, only SANDI and WINDOWS were used. Contribution of thermal part of the spectra was observed to be higher than the fast one. It was found that the WINDOWS gave smooth spectra while SANDII spectra have violet oscillations in the resonance region. The uncertainties in the WINDOWS results are higher than those of SANDII. The results show reasonable agreement with the published results. (author)

  3. Kinetics of protein unfolding at interfaces

    International Nuclear Information System (INIS)

    Yano, Yohko F

    2012-01-01

    The conformation of protein molecules is determined by a balance of various forces, including van der Waals attraction, electrostatic interaction, hydrogen bonding, and conformational entropy. When protein molecules encounter an interface, they are often adsorbed on the interface. The conformation of an adsorbed protein molecule strongly depends on the interaction between the protein and the interface. Recent time-resolved investigations have revealed that protein conformation changes during the adsorption process due to the protein-protein interaction increasing with increasing interface coverage. External conditions also affect the protein conformation. This review considers recent dynamic observations of protein adsorption at various interfaces and their implications for the kinetics of protein unfolding at interfaces. (topical review)

  4. The l z ( p ) * Person-Fit Statistic in an Unfolding Model Context.

    Science.gov (United States)

    Tendeiro, Jorge N

    2017-01-01

    Although person-fit analysis has a long-standing tradition within item response theory, it has been applied in combination with dominance response models almost exclusively. In this article, a popular log likelihood-based parametric person-fit statistic under the framework of the generalized graded unfolding model is used. Results from a simulation study indicate that the person-fit statistic performed relatively well in detecting midpoint response style patterns and not so well in detecting extreme response style patterns.

  5. Comparison between kinetic and fluid simulations of slab ion temperature gradient driven turbulence

    Energy Technology Data Exchange (ETDEWEB)

    Sugama, H.; Watanabe, T.-H. [National Inst. for Fusion Science, Toki, Gifu (Japan); Horton, W. [University of Texas at Austin, Institute for Fusion Studies, Austin, Texas (United States)

    2002-10-01

    A detailed comparison between kinetic and fluid simulations of collisionless slab ion temperature gradient (ITG) driven turbulence is made. The nondissipative closure model (NCM) for linearly unstable modes, which is presented by Sugama, Watanabe, and Horton [Phys. Plasmas 8, 2617 (2001)], and the dissipative closure model by Hammett and Perkins (HP) [Phys. Rev. Lett. 64, 3019 (1990)] are used in separate fluid simulations. The validity of these closure models for quantitative prediction of the turbulent thermal transport is examined by comparing nonlinear results of the fluid simulations with those of the collisionless kinetic simulation of high accuracy. Simulation results show that, in the saturated turbulent state, the turbulent thermal diffusivity {chi} obtained from the HP model is significantly larger than the {chi} given by the NCM which is closer to {chi} measured in the kinetic simulation. Contrary to the dissipative form of the parallel heat flux closure relation assumed in the HP model, the NCM describes well the exact kinetic simulation, in which for some unstable wave numbers k, the imaginary part of the ratio of the parallel heat flux q{sub k} to the temperature fluctuation T{sub k} is a oscillatory function of time and sometimes takes positive values. The positive values of Im(q{sub k}/T{sub k}), imply the negative parallel heat diffusivity, correlate with the occasional inward heat flux occurring for the wave numbers k, and reduce the total {chi}. (author)

  6. Comparison between kinetic and fluid simulations of slab ion temperature gradient driven turbulence

    International Nuclear Information System (INIS)

    Sugama, H.; Watanabe, T.-H.; Horton, W.

    2002-10-01

    A detailed comparison between kinetic and fluid simulations of collisionless slab ion temperature gradient (ITG) driven turbulence is made. The nondissipative closure model (NCM) for linearly unstable modes, which is presented by Sugama, Watanabe, and Horton [Phys. Plasmas 8, 2617 (2001)], and the dissipative closure model by Hammett and Perkins (HP) [Phys. Rev. Lett. 64, 3019 (1990)] are used in separate fluid simulations. The validity of these closure models for quantitative prediction of the turbulent thermal transport is examined by comparing nonlinear results of the fluid simulations with those of the collisionless kinetic simulation of high accuracy. Simulation results show that, in the saturated turbulent state, the turbulent thermal diffusivity χ obtained from the HP model is significantly larger than the χ given by the NCM which is closer to χ measured in the kinetic simulation. Contrary to the dissipative form of the parallel heat flux closure relation assumed in the HP model, the NCM describes well the exact kinetic simulation, in which for some unstable wave numbers k, the imaginary part of the ratio of the parallel heat flux q k to the temperature fluctuation T k is a oscillatory function of time and sometimes takes positive values. The positive values of Im(q k /T k ), imply the negative parallel heat diffusivity, correlate with the occasional inward heat flux occurring for the wave numbers k, and reduce the total χ. (author)

  7. Unfolding in particle physics: A window on solving inverse problems

    International Nuclear Information System (INIS)

    Spano, F.

    2013-01-01

    Unfolding is the ensemble of techniques aimed at resolving inverse, ill-posed problems. A pedagogical introduction to the origin and main problems related to unfolding is presented and used as the the stepping stone towards the illustration of some of the most common techniques that are currently used in particle physics experiments. (authors)

  8. Review of unfolding methods for neutron flux dosimetry

    International Nuclear Information System (INIS)

    Stallmann, F.W.; Kam, F.B.K.

    1975-01-01

    The primary method in reactor dosimetry is the foil activation technique. To translate the activation measurements into neutron fluxes, a special data processing technique called unfolding is needed. Some general observations about the problems and the reliability of this approach to reactor dosimetry are presented. Current unfolding methods are reviewed. 12 references. (auth)

  9. Determination of the bulk melting temperature of nickel using Monte Carlo simulations: Inaccuracy of extrapolation from cluster melting temperatures

    Science.gov (United States)

    Los, J. H.; Pellenq, R. J. M.

    2010-02-01

    We have determined the bulk melting temperature Tm of nickel according to a recent interatomic interaction model via Monte Carlo simulation by two methods: extrapolation from cluster melting temperatures based on the Pavlov model (a variant of the Gibbs-Thompson model) and by calculation of the liquid and solid Gibbs free energies via thermodynamic integration. The result of the latter, which is the most reliable method, gives Tm=2010±35K , to be compared to the experimental value of 1726 K. The cluster extrapolation method, however, gives a 325° higher value of Tm=2335K . This remarkable result is shown to be due to a barrier for melting, which is associated with a nonwetting behavior.

  10. Processing of high-temperature simulated waste glass in a continuous ceramic melter

    International Nuclear Information System (INIS)

    Barnes, S.M.; Brouns, R.A.; Hanson, M.S.

    1980-01-01

    Recent operations have demonstrated that high-melting-point glasses and glass-ceramics can be successfully processed in joule-heated, ceramic-lined melters with minor modifications to the existing technology. Over 500 kg of simulated waste glasses have been processed at temperatures up to 1410 0 C. The processability of the two high-temperature waste forms tested is similar to existing borosilicate waste glasses. High-temperature waste glass formulations produced in the bench-scale melter exhibit quality comparing favorably to standard waste glass formulations

  11. Simulation of a coupled dynamic system of temperature and density in a fusion plasma

    International Nuclear Information System (INIS)

    Le Roux, M.N.; Weiland, J.; Wilhelmsson, H.

    1992-01-01

    Simulation studies of a coupled system of equations for the evolution of temperature and density have been performed. The results are presented in graphs displaying the evolution in time of the temperature and density profiles, as well as in phase-plane plots, relating the central values of temperature and density. Particular emphasis is devoted to the particle and heat pinch effects, which tend to counter-balance the ordinary diffusion, and to co-operate with the alpha particle heating in sustaining plasma equilibrium. Oscillatory approaches to equilibria are recorded. 28 refs., 20 figs

  12. Defining a methodology for benchmarking spectrum unfolding codes

    International Nuclear Information System (INIS)

    Meyer, W.; Kirmser, P.G.; Miller, W.H.; Hu, K.K.

    1976-01-01

    It has long been recognized that different neutron spectrum unfolding codes will produce significantly different results when unfolding the same measured data. In reviewing the results of such analyses it has been difficult to determine which result if any is the best representation of what was measured by the spectrometer detector. A proposal to develop a benchmarking procedure for spectrum unfolding codes is presented. The objective of the procedure will be to begin to develop a methodology and a set of data with a well established and documented result that could be used to benchmark and standardize the various unfolding methods and codes. It is further recognized that development of such a benchmark must involve a consensus of the technical community interested in neutron spectrum unfolding

  13. Computer Simulation of Temperature Parameter for Diamond Formation by Using Hot-Filament Chemical Vapor Deposition

    Directory of Open Access Journals (Sweden)

    Chang Weon Song

    2017-12-01

    Full Text Available To optimize the deposition parameters of diamond films, the temperature, pressure, and distance between the filament and the susceptor need to be considered. However, it is difficult to precisely measure and predict the filament and susceptor temperature in relation to the applied power in a hot filament chemical vapor deposition (HF-CVD system. In this study, the temperature distribution inside the system was numerically calculated for the applied powers of 12, 14, 16, and 18 kW. The applied power needed to achieve the appropriate temperature at a constant pressure and other conditions was deduced, and applied to actual experimental depositions. The numerical simulation was conducted using the commercial computational fluent dynamics software ANSYS-FLUENT. To account for radiative heat-transfer in the HF-CVD reactor, the discrete ordinate (DO model was used. The temperatures of the filament surface and the susceptor at different power levels were predicted to be 2512–2802 K and 1076–1198 K, respectively. Based on the numerical calculations, experiments were performed. The simulated temperatures for the filament surface were in good agreement with the experimental temperatures measured using a two-color pyrometer. The results showed that the highest deposition rate and the lowest deposition of non-diamond was obtained at a power of 16 kW.

  14. Integrated heat transport simulation of high ion temperature plasma of LHD

    International Nuclear Information System (INIS)

    Murakami, S.; Yamaguchi, H.; Sakai, A.

    2014-10-01

    A first dynamical simulation of high ion temperature plasma with carbon pellet injection of LHD is performed by the integrated simulation GNET-TD + TASK3D. NBI heating deposition of time evolving plasma is evaluated by the 5D drift kinetic equation solver, GNET-TD and the heat transport of multi-ion species plasma (e, H, He, C) is studied by the integrated transport simulation code, TASK3D. Achievement of high ion temperature plasma is attributed to the 1) increase of heating power per ion due to the temporal increase of effective charge, 2) reduction of effective neoclassical transport with impurities, 3) reduction of turbulence transport. The reduction of turbulence transport is most significant contribution to achieve the high ion temperature and the reduction of the turbulent transport from the L-mode plasma (normal hydrogen plasma) is evaluated to be a factor about five by using integrated heat transport simulation code. Applying the Z effective dependent turbulent reduction model we obtain a similar time behavior of ion temperature after the C pellet injection with the experimental results. (author)

  15. Molecular dynamics simulations to calculate glass transition temperature and elastic constants of novel polyethers.

    Science.gov (United States)

    Sarangapani, Radhakrishnan; Reddy, Sreekantha T; Sikder, Arun K

    2015-04-01

    Molecular dynamics simulations studies are carried out on hydroxyl terminated polyethers that are useful in energetic polymeric binder applications. Energetic polymers derived from oxetanes with heterocyclic side chains with different energetic substituents are designed and simulated under the ensembles of constant particle number, pressure, temperature (NPT) and constant particle number, volume, temperature (NVT). Specific volume of different amorphous polymeric models is predicted using NPT-MD simulations as a function of temperature. Plots of specific volume versus temperature exhibited a characteristic change in slope when amorphous systems change from glassy to rubbery state. Several material properties such as Young's, shear, and bulk modulus, Poisson's ratio, etc. are predicted from equilibrated structures and established the structure-property relations among designed polymers. Energetic performance parameters of these polymers are calculated and results reveal that the performance of the designed polymers is comparable to the benchmark energetic polymers like polyNIMMO, polyAMMO and polyBAMO. Overall, it is worthy remark that this molecular simulations study on novel energetic polyethers provides a good guidance on mastering the design principles and allows us to design novel polymers of tailored properties. Copyright © 2015 Elsevier Inc. All rights reserved.

  16. Evaluation of stratospheric temperature simulation results by the global GRAPES model

    Science.gov (United States)

    Liu, Ningwei; Wang, Yangfeng; Ma, Xiaogang; Zhang, Yunhai

    2017-12-01

    Global final analysis (FNL) products and the general circulation spectral model (ECHAM) were used to evaluate the simulation of stratospheric temperature by the global assimilation and prediction system (GRAPES). Through a series of comparisons, it was shown that the temperature variations at 50 hPa simulated by GRAPES were significantly elevated in the southern hemisphere, whereas simulations by ECHAM and FNL varied little over time. The regional warming predicted by GRAPES seemed to be too distinct and uncontrolled to be reasonable. The temperature difference between GRAPES and FNL (GRAPES minus FNL) was small at the start time on the global scale. Over time, the positive values became larger in more locations, especially in parts of the southern hemisphere, where the warming predicted by GRAPES was dominant, with a maximal value larger than 24 K. To determine the reasons for the stratospheric warming, we considered the model initial conditions and ozone data to be possible factors; however, a comparison and sensitivity test indicated that the errors produced by GRAPES were not significantly related to either factor. Further research focusing on the impact of factors such as vapor, heating rate, and the temperature tendency on GRAPES simulations will be conducted.

  17. Simulation of simultaneously obtaining ocean temperature and salinity using dual-wavelength Brillouin lidar

    International Nuclear Information System (INIS)

    Yu, Yin; Ma, Yong; Li, Hao; Huang, Jun; Fang, Yu; Liang, Kun; Zhou, Bo

    2014-01-01

    A method for simultaneously obtaining the ocean temperature and salinity based on dual-wavelength Brillouin lidar is proposed in this letter. On the basis of the relationships between the temperature and salinity and the Brillouin shifts, a retrieval model for retrieving the temperature and salinity is established. By using the retrieval model, the ocean temperature and salinity can be simultaneously obtained through the Brillouin shifts. Simulation based on dual-wavelength Brillouin lidar is also carried out for verification of the accuracy of the retrieval model. Results show that the errors of the retrieval model for temperature and salinity are ±0.27 °C and ±0.33‰. (letter)

  18. Simulation of Temperature Field Distribution for Cutting the Temperated Glass by Ultraviolet Laser

    Science.gov (United States)

    Yang, B. J.; He, Y. C.; Dai, F.; Lin, X. C.

    2017-03-01

    The finite element software ANSYS was adopted to simulate the temperature field distribution for laser cutting tempered glass, and the influence of different process parameters, including laser power, glass thickness and cutting speed, on temperature field distribution was studied in detail. The results show that the laser power has a greater influence on temperature field distribution than other paremeters, and when the laser power gets to 60W, the highest temperature reaches 749°C, which is higher than the glass softening temperature. It reflects the material near the laser spot is melted and the molten slag is removed by the high-energy water beam quickly. Finally, through the water guided laser cutting tempered glass experiment the FEM theoretical analysis was verified.

  19. Mathematical Simulation of Temperature Profiles within Microwave Heated Wood Made for Wood-Based Nano composites

    International Nuclear Information System (INIS)

    Li, X.; He, X.; Lv, J.; Wu, Y.; Luo, Y.; Chen, H.

    2013-01-01

    High intensive microwave pretreatment is a new method to modify wood for the fabrication of wood-based nano composites. Based on the physical law on heat transfer, a mathematical model to describe the temperature profiles within wood heated by high intensive microwave was established and simulated in this research. The results showed that the temperature profiles within wood were related to microwave heating methods; The temperature inside wood firstly increased and then gradually decreased along the direction of microwave transmission when the unilateral microwave heating was applied, and the temperature difference along the thickness direction of wood was very significant; The temperature with wood firstly increased and then gradually decreased from the wood surface to interior when the bilateral microwave heating was applied. Compared with the unilateral microwave heating, bilateral microwave heating is a better microwave heating method for the more uniform wood microwave pretreatment.

  20. Unfolding study of a trimeric membrane protein AcrB.

    Science.gov (United States)

    Ye, Cui; Wang, Zhaoshuai; Lu, Wei; Wei, Yinan

    2014-07-01

    The folding of a multi-domain trimeric α-helical membrane protein, Escherichia coli inner membrane protein AcrB, was investigated. AcrB contains both a transmembrane domain and a large periplasmic domain. Protein unfolding in sodium dodecyl sulfate (SDS) and urea was monitored using the intrinsic fluorescence and circular dichroism spectroscopy. The SDS denaturation curve displayed a sigmoidal profile, which could be fitted with a two-state unfolding model. To investigate the unfolding of separate domains, a triple mutant was created, in which all three Trp residues in the transmembrane domain were replaced with Phe. The SDS unfolding profile of the mutant was comparable to that of the wild type AcrB, suggesting that the observed signal change was largely originated from the unfolding of the soluble domain. Strengthening of trimer association through the introduction of an inter-subunit disulfide bond had little effect on the unfolding profile, suggesting that trimer dissociation was not the rate-limiting step in unfolding monitored by fluorescence emission. Under our experimental condition, AcrB unfolding was not reversible. Furthermore, we experimented with the refolding of a monomeric mutant, AcrBΔloop , from the SDS unfolded state. The CD spectrum of the refolded AcrBΔloop superimposed well onto the spectra of the original folded protein, while the fluorescence spectrum was not fully recovered. In summary, our results suggested that the unfolding of the trimeric AcrB started with a local structural rearrangement. While the refolding of secondary structure in individual monomers could be achieved, the re-association of the trimer might be the limiting factor to obtain folded wild-type AcrB. © 2014 The Protein Society.

  1. Case study of low-temperature heating in an existing single-family house-A test of methods for simulation of heating system temperatures

    DEFF Research Database (Denmark)

    Østergaard, Dorte Skaarup; Svendsen, Svend

    2016-01-01

    and the calculated indoor temperatures and radiator return temperatures were compared to temperatures measured in the case house. The results showed that the detail of the simulation model has a large influence on the results obtained. The estimated return temperatures from the radiators varied by up to 16 degrees C...... depending on the assumptions made in the simulation model. The results indicated that a detailed building simulation model can provide a good estimate of the actual heating system operation, provided that actual radiators and realistic indoor temperatures are taken into account in the model. (C) 2016......Low-temperature heating provides an efficient way of heating our buildings. To obtain a high efficiency it is important that the heating systems in the buildings are operated with both low supply and return temperatures. This study set out to investigate how typical assumptions in the modelling...

  2. Dominant factors affecting temperature rise in simulations of human thermoregulation during RF exposure

    International Nuclear Information System (INIS)

    Laakso, Ilkka; Hirata, Akimasa

    2011-01-01

    Numerical models of the human thermoregulatory system can be used together with realistic voxel models of the human anatomy to simulate the body temperature increases caused by the power absorption from radio-frequency electromagnetic fields. In this paper, the Pennes bioheat equation with a thermoregulatory model is used for calculating local peak temperatures as well as the body-core-temperature elevation in a realistic human body model for grounded plane-wave exposures at frequencies 39, 800 and 2400 MHz. The electromagnetic power loss is solved by the finite-difference time-domain (FDTD) method, and the discretized bioheat equation is solved by the geometric multigrid method. Human thermoregulatory models contain numerous thermophysiological and computational parameters—some of which may be subject to considerable uncertainty—that affect the simulated core and local temperature elevations. The goal of this paper is to find how greatly the computed temperature is influenced by changes in various modelling parameters, such as the skin blood flow rate, models for vasodilation and sweating, and clothing and air movement. The results show that the peak temperature rises are most strongly affected by the modelling of tissue blood flow and its temperature dependence, and mostly unaffected by the central control mechanism for vasodilation and sweating. Almost the opposite is true for the body-core-temperature rise, which is however typically greatly lower than the peak temperature rise. It also seems that ignoring the thermoregulation and the blood temperature increase is a good approximation when the local 10 g averaged specific absorption rate is smaller than 10 W kg −1 .

  3. Molecular dynamics simulation on double-elastic deformation of zigzag graphene nanoribbons at low temperature

    International Nuclear Information System (INIS)

    Sun, Y.J.; Huang, Y.H.; Ma, F.; Ma, D.Y.; Hu, T.W.; Xu, K.W.

    2014-01-01

    Highlights: • Molecular dynamics simulation was performed to study the deformation behaviors of Zigzag Graphene Nano-Ribbons (ZGNRs). • The “phase transformation” from hexagonal to quasi-rectangular and the subsequent second elastic deformation were observed. • Related thermal effects model was built to predict fracture strain of ZGNRs, and was consistent with simulation results. -- Abstract: Molecular dynamics simulation was performed to study the deformation behaviors of Zigzag Graphene Nano-Ribbons (ZGNRs) 150 Å × 150 Å in size, and double-elastic deformation was observed at temperatures lower than 90 K. Essentially, at such a low temperature, the lattice vibration was significantly weakened and thus the lifetime of C-C bonds was prolonged considerably. Moreover, it was difficult for broken bonds to accumulate and resulted in the destructive fracture of ZGNRs at low temperature. As a result, the “phase transformation” from hexagonal to quasi-rectangular and subsequently the second elastic deformation took place. However, at higher temperatures, says, 300 K, brittle fracture was observed and the fracture strength decreased with temperature, which was consistent with previously reported results. Additionally at higher strain rate, the atoms could not respond to the external loading in time, the fracture strain and fracture strength were enhanced

  4. Direct Numerical Simulations of Concentration and Temperature Polarization in Direct Contact Membrane Distillation

    Science.gov (United States)

    Lou, Jincheng; Tilton, Nils

    2017-11-01

    Membrane distillation (MD) is a method of desalination with boundary layers that are challenging to simulate. MD is a thermal process in which warm feed and cool distilled water flow on opposite sides of a hydrophobic membrane. The temperature difference causes water to evaporate from the feed, travel through the membrane, and condense in the distillate. Two challenges to MD are temperature and concentration polarization. Temperature polarization represents a reduction in the transmembrane temperature difference due to heat transfer through the membrane. Concentration polarization describes the accumulation of solutes near the membrane. These phenomena reduce filtration and lead to membrane fouling. They are difficult to simulate due to the coupling between the velocity, temperature, and concentration fields on the membrane. Unsteady regimes are particularly challenging because noise at the outlets can pollute the near-membrane flow fields. We present the development of a finite-volume method for the simulation of fluid flow, heat, and mass transport in MD systems. Using the method, we perform a parametric study of the polarization boundary layers, and show that the concentration boundary layer shows self-similar behavior that satisfies power laws for the downstream growth. Funded by the U.S. Bureau of Reclamation.

  5. Prediction and analysis of structure, stability and unfolding of thermolysin-like proteases

    Science.gov (United States)

    Vriend, Gert; Eijsink, Vincent

    1993-08-01

    Bacillus neutral proteases (NPs) form a group of well-characterized homologous enzymes, that exhibit large differences in thermostability. The three-dimensional (3D) structures of several of these enzymes have been modelled on the basis of the crystal structures of the NPs of B. thermoproteolyticus (thermolysin) and B. cercus. Several new techniques have been developed to improve the model-building procedures. Also a model-building by mutagenesis' strategy was used, in which mutants were designed just to shed light on parts of the structures that were particularly hard to model. The NP models have been used for the prediction of site-directed mutations aimed at improving the thermostability of the enzymes. Predictions were made using several novel computational techniques, such as position-specific rotamer searching, packing quality analysis and property-profile database searches. Many stabilizing mutations were predicted and produced: improvement of hydrogen bonding, exclusion of buried water molecules, capping helices, improvement of hydrophobic interactions and entropic stabilization have been applied successfully. At elevated temperatures NPs are irreversibly inactivated as a result of autolysis. It has been shown that this denaturation process is independent of the protease activity and concentration and that the inactivation follows first-order kinetics. From this it has been conjectured that local unfolding of (surface) loops, which renders the protein susceptible to autolysis, is the rate-limiting step. Despite the particular nature of the thermal denaturation process, normal rules for protein stability can be applied to NPs. However, rather than stabilizing the whole protein against global unfolding, only a small region has to be protected against local unfolding. In contrast to proteins in general, mutational effects in proteases are not additive and their magnitude is strongly dependent on the location of the mutation. Mutations that alter the stability

  6. Temperature evolution in a magnetohydrodynamics simulation of a reversed-field pinch

    International Nuclear Information System (INIS)

    Onofri, M.; Malara, F.; Veltri, P.

    2010-01-01

    The temperature evolution in a magnetohydrodynamics (MHD) simulation of a reversed-field pinch (RFP) is investigated including thermal conductivity. For numerical reasons, an isotropic thermal conductivity is used, even though in a RFP plasma the parallel conductivity is much larger than the perpendicular one so that magnetic field lines tend to become isothermal. The system shows alternating multiple helicity states and quasi-single helicity states. Single-helical-axis states are formed when the amplitude of the dominant mode is above a determined threshold, as observed in experiments. The relation between heat transport and magnetic field topology that is observed in RFP experiments cannot be found in the simulation, since thermal conductivity is independent of the magnetic field. This difficulty should be taken into account in the numerical investigation of the RFP dynamics. In this paper, the first description of the temperature evolution in a compressible MHD simulation of a RFP is given.

  7. Steel billet reheat simulation with growth of oxide layer and investigation on zone temperature sensitivity

    International Nuclear Information System (INIS)

    Dubey, Satish Kumar; Srinivasan, P.

    2014-01-01

    This paper presents a three-dimensional heat conduction numerical model and simulation of steel billet reheating in a reheat furnace. The model considers the growth of oxide scale on the billet surfaces. Control-volume approach and implicit scheme of finite difference method are used to discretize the transient heat conduction equation. The model is validated with analytical results subject to limited conditions. Simulations are carried out for predictions of three-dimensional temperature filed in the billet and oxide scale growth on the billet surfaces. The model predictions are in agreement with expected trends. It was found that the effect of oxide scale on billet heating is considerable. In order to investigate the effect of zone temperatures on the responses, a parametric sensitivity subject to six responses of interest are carried out using analysis of mean approach. The simulation approach and parametric study presented will be useful and applicable to the steel industry.

  8. Theory-based transport simulations of TFTR L-mode temperature profiles

    International Nuclear Information System (INIS)

    Bateman, G.

    1991-01-01

    The temperature profiles from a selection of TFTR L-mode discharges are simulated with the 1-1/2-D BALDUR transport code using a combination of theoretically derived transport models, called the Multi-Mode Model. The present version of the Multi-Mode Model consists of effective thermal diffusivities resulting from trapped electron modes and ion temperature gradient (η i ) modes, which dominate in the core of the plasma, together with resistive ballooning modes, which dominate in the periphery. Within the context of this transport model and the TFTR simulations reported here, the scaling of confinement with heating power comes from the temperature dependence of the η i and trapped electron modes, while the scaling with current comes mostly from resistive ballooning modes. 24 refs., 16 figs., 3 tabs

  9. Temperature-dependent mechanical properties of single-layer molybdenum disulphide: Molecular dynamics nanoindentation simulations

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Junhua, E-mail: junhua.zhao@uni-weimar.de [Jiangsu Province Key Laboratory of Advanced Manufacturing Equipment and Technology of Food, Jiangnan University, 214122 Wuxi (China); Institute of Structural Mechanics, Bauhaus-University Weimar, 99423 Weimar (Germany); Jiang, Jin-Wu, E-mail: jwjiang5918@hotmail.com [Institute of Structural Mechanics, Bauhaus-University Weimar, 99423 Weimar (Germany); Rabczuk, Timon, E-mail: timon.rabczuk@uni-weimar.de [Institute of Structural Mechanics, Bauhaus-University Weimar, 99423 Weimar (Germany); School of Civil, Environmental and Architectural Engineering, Korea University, 136-701 Seoul (Korea, Republic of)

    2013-12-02

    The temperature-dependent mechanical properties of single-layer molybdenum disulphide (MoS{sub 2}) are obtained using molecular dynamics (MD) nanoindentation simulations. The Young's moduli, maximum load stress, and maximum loading strain decrease with increasing temperature from 4.2 K to 500 K. The obtained Young's moduli are in good agreement with those using our MD uniaxial tension simulations and the available experimental results. The tendency of maximum loading strain with different temperature is opposite with that of metal materials due to the short range Stillinger-Weber potentials in MoS{sub 2}. Furthermore, the indenter tip radius and fitting strain effect on the mechanical properties are also discussed.

  10. Temperature elevation by HIFU in ex vivo porcine muscle: MRI measurement and simulation study

    Energy Technology Data Exchange (ETDEWEB)

    Solovchuk, Maxim A., E-mail: solovchuk@gmail.com [Center for Advanced Study in Theoretical Sciences (CASTS), National Taiwan University, Taipei 10617, Taiwan (China); Hwang, San Chao; Chang, Hsu [Medical Engineering Research Division, National Health Research Institute, Miaoli 35053, Taiwan (China); Thiriet, Marc [Sorbonne Universités, UPMC Univ Paris 06, UMR 7598, Laboratoire Jacques-Louis Lions, F-75005, Paris (France); Sheu, Tony W. H., E-mail: twhsheu@ntu.edu.tw [Department of Engineering Science and Ocean Engineering, National Taiwan University, No. 1, Sec. 4, Roosevelt Road, Taipei 10617, Taiwan, Republic of China and Center for Advanced Study in Theoretical Sciences (CASTS), National Taiwan University, Taipei 10617, Taiwan (China)

    2014-05-15

    Purpose: High-intensity focused ultrasound is a rapidly developing medical technology with a large number of potential clinical applications. Computational model can play a pivotal role in the planning and optimization of the treatment based on the patient's image. Nonlinear propagation effects can significantly affect the temperature elevation and should be taken into account. In order to investigate the importance of nonlinear propagation effects, nonlinear Westervelt equation was solved. Weak nonlinear propagation effects were studied. The purpose of this study was to investigate the correlation between the predicted and measured temperature elevations and lesion in a porcine muscle. Methods: The investigated single-element transducer has a focal length of 12 cm, an aperture of 8 cm, and frequency of 1.08 MHz. Porcine muscle was heated for 30 s by focused ultrasound transducer with an acoustic power in the range of 24–56 W. The theoretical model consists of nonlinear Westervelt equation with relaxation effects being taken into account and Pennes bioheat equation. Results: Excellent agreement between the measured and simulated temperature rises was found. For peak temperatures above 85–90 °C “preboiling” or cavitation activity appears and lesion distortion starts, causing small discrepancy between the measured and simulated temperature rises. From the measurements and simulations, it was shown that distortion of the lesion was caused by the “preboiling” activity. Conclusions: The present study demonstrated that for peak temperatures below 85–90 °C numerical simulation results are in excellent agreement with the experimental data in three dimensions. Both temperature rise and lesion size can be well predicted. Due to nonlinear effect the temperature in the focal region can be increased compared with the linear case. The current magnetic resonance imaging (MRI) resolution is not sufficient. Due to the inevitable averaging the measured

  11. Simulation on Temperature Field of Radiofrequency Lesions System Based on Finite Element Method

    International Nuclear Information System (INIS)

    Xiao, D; Qian, Z; Li, W; Qian, L

    2011-01-01

    This paper mainly describes the way to get the volume model of damaged region according to the simulation on temperature field of radiofrequency ablation lesion system in curing Parkinson's disease based on finite element method. This volume model reflects, to some degree, the shape and size of the damaged tissue during the treatment with all tendencies in different time or core temperature. By using Pennes equation as heat conduction equation of radiofrequency ablation of biological tissue, the author obtains the temperature distribution field of biological tissue in the method of finite element for solving equations. In order to establish damage models at temperature points of 60 deg. C, 65 deg. C, 70 deg. C, 75 deg. C, 80 deg. C, 85 deg. C and 90 deg. C while the time points are 30s, 60s, 90s and 120s, Parkinson's disease model of nuclei is reduced to uniform, infinite model with RF pin at the origin. Theoretical simulations of these models are displayed, focusing on a variety of conditions about the effective lesion size on horizontal and vertical. The results show the binary complete quadratic non-linear joint temperature-time models of the maximum damage diameter and maximum height. The models can comprehensively reflect the degeneration of target tissue caused by radio frequency temperature and duration. This lay the foundation for accurately monitor of clinical RF treatment of Parkinson's disease in the future.

  12. Theoretical simulation of the dual-heat-flux method in deep body temperature measurements.

    Science.gov (United States)

    Huang, Ming; Chen, Wenxi

    2010-01-01

    Deep body temperature reveals individual physiological states, and is important in patient monitoring and chronobiological studies. An innovative dual-heat-flux method has been shown experimentally to be competitive with the conventional zero-heat-flow method in its performance, in terms of measurement accuracy and step response to changes in the deep temperature. We have utilized a finite element method to model and simulate the dynamic process of a dual-heat-flux probe in deep body temperature measurements to validate the fundamental principles of the dual-heat-flux method theoretically, and to acquire a detailed quantitative description of the thermal profile of the dual-heat-flux probe. The simulation results show that the estimated deep body temperature is influenced by the ambient temperature (linearly, at a maximum rate of 0.03 °C/°C) and the blood perfusion rate. The corresponding depth of the estimated temperature in the skin and subcutaneous tissue layer is consistent when using the dual-heat-flux probe. Insights in improving the performance of the dual-heat-flux method were discussed for further studies of dual-heat-flux probes, taking into account structural and geometric considerations.

  13. In-the-loop simulation of electronic automatic temperature control systems: HVAC modeling

    Energy Technology Data Exchange (ETDEWEB)

    Domschke, R.; Matthes, M. [Visteon Deutschland GmbH, Kerpen (Germany)

    2006-07-01

    The Electronic Automatic Temperature Control (EATC) ensures the occupant comfort and provides safety features like rapid defrost and demist protection. Doing this, the EATC controller provides a direct interface to the end consumer and has a considerable impact on customer satisfaction. The In-the-loop (IL) simulation process is an integral part of Visteons model-based development process. It helps to design and calibrate the EATC controller. It consists of several IL simulation techniques like Model-in-the-loop (MIL), Software-in-the-loop (SIL) and Hardware-in-the-loop (HIL). In this article, we will focus on MIL/SIL Simulations. MIL/SIL allows simulation of the EATC controller in a virtual vehicle environment from the early states of and throughout the development process. This ensures a rapid, high quality and robust development process. The MIL/SIL model contains a thermal vehicle model, a heating, ventilation and air conditioning (HVAC) unit model and a model of the EATC controller itself. The thermal vehicle model simulates transient temperature and humidity conditions in the passenger compartment of a vehicle, settings from the controller, heat fluxes through the vehicle shell and windows, solar load and several further boundary conditions. Whereas the thermal vehicle model of a specific vehicle can be adapted from a default data base, one has to pay special attention to the HVAC unit model. Visteon has developed a special, physically based HVAC unit model to be adapted and implemented into the MIL/SIL simulation. This HVAC model enables a straightforward implementation of different HVAC architectures into the MIL/SIL simulation. Moreover, changes in the HVAC settings (i.e. different blower/scroll assemblies) can be assessed and the influence on passenger comfort can be quantified. Examples of the MIL/SIL simulation demonstrate the benefits of this approach. Results are discussed and a further outlook provided. (orig.)

  14. Osmolyte Effects on the Unfolding Pathway of β-Lactoglobulin

    International Nuclear Information System (INIS)

    Meng Wei; Pan Hai; Qin Meng; Cao Yi; Wang Wei

    2013-01-01

    There are large amounts of osmolytes inside cells, which impact many physiological processes by complicated mechanisms. The osmolyte effects on the stability and folding of proteins have been studied in detail using simple two-state folding proteins. However, many important functional proteins fold in complex pathways involving various intermediates. Little is known about the osmolyte effects on the folding and unfolding of these proteins. It is noted that β-lactoglobulin (BLG) is an example of such proteins, whose unfolding involves an obvious intermediate state. Using equilibrium chemical denaturation and stopped-flow kinetics, we investigate the unfolding of BLG in the presence of different osmolytes, e.g., glycerol, ethylene glycol (EG) and poly(ethylene glycol)400 (PEG400). It is found that all these osmolytes can stabilize the unfolding intermediate by modulating the relative unfolding kinetics of the native and the intermediate states. The stabilization effects are similar for EG and PEG400 but distinct for glycerol. Since the unfolding intermediates of many proteins are directly related to protein misfolding diseases, evaluation of the osmolyte effects for the unfolding of these proteins in vitro should be beneficial for the understanding of the occurrence of the related diseases in vivo

  15. Can climate models be tuned to simulate the global mean absolute temperature correctly?

    Science.gov (United States)

    Duan, Q.; Shi, Y.; Gong, W.

    2016-12-01

    The Inter-government Panel on Climate Change (IPCC) has already issued five assessment reports (ARs), which include the simulation of the past climate and the projection of the future climate under various scenarios. The participating models can simulate reasonably well the trend in global mean temperature change, especially of the last 150 years. However, there is a large, constant discrepancy in terms of global mean absolute temperature simulations over this period. This discrepancy remained in the same range between IPCC-AR4 and IPCC-AR5, which amounts to about 3oC between the coldest model and the warmest model. This discrepancy has great implications to the land processes, particularly the processes related to the cryosphere, and casts doubts over if land-atmosphere-ocean interactions are correctly considered in those models. This presentation aims to explore if this discrepancy can be reduced through model tuning. We present an automatic model calibration strategy to tune the parameters of a climate model so the simulated global mean absolute temperature would match the observed data over the last 150 years. An intermediate complexity model known as LOVECLIM is used in the study. This presentation will show the preliminary results.

  16. Multistage unfolding of an SH3 domain: an initial urea-filled dry molten globule precedes a wet molten globule with non-native structure.

    Science.gov (United States)

    Dasgupta, Amrita; Udgaonkar, Jayant B; Das, Payel

    2014-06-19

    The unfolding of the SH3 domain of the PI3 kinase in aqueous urea has been studied using a synergistic experiment-simulation approach. The experimental observation of a transient wet molten globule intermediate, IU, with an unusual non-native burial of the sole Trp residue, W53, provides the benchmark for the unfolding simulations performed (eight in total, each at least 0.5 μs long). The simulations reveal that the partially unfolded IU ensemble is preceded by an early native-like molten globule intermediate ensemble I*. In the very initial stage of unfolding, dry globule conformations with the protein core filled with urea instead of water are transiently observed within the I* ensemble. Water penetration into the urea-filled core of dry globule conformations is frequently accompanied by very transient burial of W53. Later during gradual unfolding, W53 is seen to again become transiently buried in the IU ensemble for a much longer time. In the structurally heterogeneous IU ensemble, conformational flexibility of the C-terminal β-strands enables W53 burial by the formation of non-native, tertiary contacts with hydrophobic residues, which could serve to protect the protein from aggregation during unfolding.

  17. SIMULATION OF A MATHEMATICAL MODEL FOR THE TEMPERATURE PROFILE IN A SILO BAG FOR BEAN

    Directory of Open Access Journals (Sweden)

    M. R. Hauth

    2015-02-01

    Full Text Available The problems encountered with storage of agricultural products has warranted studies related to finding alternative methods of grain storage, thereby avoiding unnecessary losses. Stored grain deteriorates quickly at high temperatures. The moisture content of the grain influences the respiratory process; therefore, when at the recommended humidity of between 11 and 13%, this rate remains low, it prolongs maintenance of the product quality. The silo bag being airtight enables the grain mass to consume the entire internal O2 purse within it, and in that low or absent oxygen environment the grain mass saturates the CO2 atmosphere, inhibiting the multiplication of insects and fungi, thus providing a controlled environment. This study aims at simulating, using Computational Fluid Dynamics (CFD, the time it would take for the entire grain mass contained in a silo bag to reach thermal equilibrium with the environment and analyzes the feasibility of the technique employed here. The simulations were performed based on the data of the average air temperature in the region at each harvest time and the average storage temperature of the bean mass (60°C. The results obtained from the simulations reveal that after one month of silo storage the entire bag remains in thermal stabilization, and four months later when it hits the entire mass, all the beans are in thermal equilibrium. Therefore, maintaining stable temperature and humidity within the recommended silo bag preserves the grain quality well.

  18. A p-version embedded model for simulation of concrete temperature fields with cooling pipes

    Directory of Open Access Journals (Sweden)

    Sheng Qiang

    2015-07-01

    Full Text Available Pipe cooling is an effective method of mass concrete temperature control, but its accurate and convenient numerical simulation is still a cumbersome problem. An improved embedded model, considering the water temperature variation along the pipe, was proposed for simulating the temperature field of early-age concrete structures containing cooling pipes. The improved model was verified with an engineering example. Then, the p-version self-adaption algorithm for the improved embedded model was deduced, and the initial values and boundary conditions were examined. Comparison of some numerical samples shows that the proposed model can provide satisfying precision and a higher efficiency. The analysis efficiency can be doubled at the same precision, even for a large-scale element. The p-version algorithm can fit grids of different sizes for the temperature field simulation. The convenience of the proposed algorithm lies in the possibility of locating more pipe segments in one element without the need of so regular a shape as in the explicit model.

  19. Characterizing high-temperature deformation of internally heated nuclear fuel element simulators

    Energy Technology Data Exchange (ETDEWEB)

    Belov, A.I.; Fong, R.W.L.; Leitch, B.W.; Nitheanandan, T.; Williams, A., E-mail: alexander.belov@cnl.ca [Canadian Nuclear Laboratories, Chalk River, Ontario (Canada)

    2016-06-15

    The sag behaviour of a simulated nuclear fuel element during high-temperature transients has been investigated in an experiment utilizing an internal indirect heating method. The major motivation of the experiment was to improve understanding of the dominant mechanisms underlying the element thermo-mechanical response under loss-of-coolant accident conditions and to obtain accurate experimental data to support development of 3-D computational fuel element models. The experiment was conducted using an electrically heated CANDU fuel element simulator. Three consecutive thermal cycles with peak temperatures up to ≈1000 {sup o}C were applied to the element. The element sag deflections and sheath temperatures were measured. On heating up to 600 {sup o}C, only minor lateral deflections of the element were observed. Further heating to above 700 {sup o}C resulted in an element multi-rate creep and significant permanent bow. Post-test visual and X-ray examinations revealed a pronounced necking of the sheath at the pellet-to-pellet interface locations. A wall thickness reduction was detected in the necked region that is interpreted as a sheath longitudinal strain localization effect. The sheath cross-sectioning showed signs of a 'hard' pellet-cladding interaction due to the applied cycles. A 3-D model of the experiment was generated using the ANSYS finite element code. As a fully coupled thermal mechanical simulation is computationally expensive, it was deemed sufficient to use the measured sheath temperatures as a boundary condition, and thus an uncoupled mechanical simulation only was conducted. The ANSYS simulation results match the experiment sag observations well up to the point at which the fuel element started cooling down. (author)

  20. Graphene on Cu(111) at the nonzero temperatures: Molecular dynamic simulation

    Science.gov (United States)

    Sidorenkov, A. V.; Kolesnikov, S. V.; Saletsky, A. M.

    2017-11-01

    We present results of molecular dynamic simulation of continuous graphene monolayer on Cu(111). In this paper, we investigate the dependencies of the average binding energy and the average binding distance on the temperature. The interaction between carbon and copper atoms was described by Lennard-Jones potential. It is shown that the binding energy practically remains constant in a wide range of temperatures 0-800 K. However, in the same temperature range, the binding distance of graphene on Cu(111) surface has a linear dependence on temperature. The dependence of the linear thermal expansion coefficient of the binding distance on Lennard-Jones parameters has been calculated. We suggest a simple theoretical model to explain this dependence qualitatively.

  1. β-sheet-like formation during the mechanical unfolding of prion protein

    International Nuclear Information System (INIS)

    Tao, Weiwei; Cao, Penghui; Park, Harold S.; Yoon, Gwonchan; Eom, Kilho

    2015-01-01

    Single molecule experiments and simulations have been widely used to characterize the unfolding and folding pathways of different proteins. However, with few exceptions, these tools have not been applied to study prion protein, PrP C , whose misfolded form PrP Sc can induce a group of fatal neurodegenerative diseases. Here, we apply novel atomistic modeling based on potential energy surface exploration to study the constant force unfolding of human PrP at time scales inaccessible with standard molecular dynamics. We demonstrate for forces around 100 pN, prion forms a stable, three-stranded β-sheet-like intermediate configuration containing residues 155-214 with a lifetime exceeding hundreds of nanoseconds. A mutant without the disulfide bridge shows lower stability during the unfolding process but still forms the three-stranded structure. The simulations thus not only show the atomistic details of the mechanically induced structural conversion from the native α-helical structure to the β-rich-like form but also lend support to the structural theory that there is a core of the recombinant PrP amyloid, a misfolded form reported to induce transmissible disease, mapping to C-terminal residues ≈160-220

  2. β-sheet-like formation during the mechanical unfolding of prion protein

    Energy Technology Data Exchange (ETDEWEB)

    Tao, Weiwei; Cao, Penghui; Park, Harold S., E-mail: parkhs@bu.edu [Department of Mechanical Engineering, Boston University, Boston, Massachusetts 02215 (United States); Yoon, Gwonchan [Department of Mechanical Engineering, Boston University, Boston, Massachusetts 02215 (United States); Department of Mechanical Engineering, Korea University, Seoul 136-701 (Korea, Republic of); Eom, Kilho [Biomechanics Laboratory, College of Sport Science, Sungkyunkwan University, Suwon 16419 (Korea, Republic of)

    2015-09-28

    Single molecule experiments and simulations have been widely used to characterize the unfolding and folding pathways of different proteins. However, with few exceptions, these tools have not been applied to study prion protein, PrP{sup C}, whose misfolded form PrP{sup Sc} can induce a group of fatal neurodegenerative diseases. Here, we apply novel atomistic modeling based on potential energy surface exploration to study the constant force unfolding of human PrP at time scales inaccessible with standard molecular dynamics. We demonstrate for forces around 100 pN, prion forms a stable, three-stranded β-sheet-like intermediate configuration containing residues 155-214 with a lifetime exceeding hundreds of nanoseconds. A mutant without the disulfide bridge shows lower stability during the unfolding process but still forms the three-stranded structure. The simulations thus not only show the atomistic details of the mechanically induced structural conversion from the native α-helical structure to the β-rich-like form but also lend support to the structural theory that there is a core of the recombinant PrP amyloid, a misfolded form reported to induce transmissible disease, mapping to C-terminal residues ≈160-220.

  3. β-sheet-like formation during the mechanical unfolding of prion protein

    Science.gov (United States)

    Tao, Weiwei; Yoon, Gwonchan; Cao, Penghui; Eom, Kilho; Park, Harold S.

    2015-09-01

    Single molecule experiments and simulations have been widely used to characterize the unfolding and folding pathways of different proteins. However, with few exceptions, these tools have not been applied to study prion protein, PrPC, whose misfolded form PrPSc can induce a group of fatal neurodegenerative diseases. Here, we apply novel atomistic modeling based on potential energy surface exploration to study the constant force unfolding of human PrP at time scales inaccessible with standard molecular dynamics. We demonstrate for forces around 100 pN, prion forms a stable, three-stranded β-sheet-like intermediate configuration containing residues 155-214 with a lifetime exceeding hundreds of nanoseconds. A mutant without the disulfide bridge shows lower stability during the unfolding process but still forms the three-stranded structure. The simulations thus not only show the atomistic details of the mechanically induced structural conversion from the native α-helical structure to the β-rich-like form but also lend support to the structural theory that there is a core of the recombinant PrP amyloid, a misfolded form reported to induce transmissible disease, mapping to C-terminal residues ≈160-220.

  4. A broadband gamma-ray spectrometry using novel unfolding algorithms for characterization of laser wakefield-generated betatron radiation

    Energy Technology Data Exchange (ETDEWEB)

    Jeon, Jong Ho, E-mail: jhjeon07@ibs.re.kr; Nakajima, Kazuhisa, E-mail: naka115@dia-net.ne.jp; Pathak, Vishwa Bandhu; Cho, Myung Hoon; Yoo, Byung Ju; Shin, Kang Woo [Center for Relativistic Laser Science, Institute for Basic Science (IBS), Gwangju 500-712 (Korea, Republic of); Kim, Hyung Taek; Sung, Jae Hee; Lee, Seung Ku; Choi, Il Woo [Center for Relativistic Laser Science, Institute for Basic Science (IBS), Gwangju 500-712 (Korea, Republic of); Advanced Photonics Research Institute, GIST, Gwangju 500-712 (Korea, Republic of); Rhee, Yong Joo [Nuclear Data Center, Korea Atomic Energy Research Institute, Daejeon 305-353 (Korea, Republic of); Shin, Jung Hun; Jo, Sung Ha [Advanced Photonics Research Institute, GIST, Gwangju 500-712 (Korea, Republic of); Hojbota, Calin; Cho, Byeoung Ick; Nam, Chang Hee [Center for Relativistic Laser Science, Institute for Basic Science (IBS), Gwangju 500-712 (Korea, Republic of); Department of Physics and Photon Science, GIST, Gwangju 500-712 (Korea, Republic of)

    2015-12-15

    We present a high-flux, broadband gamma-ray spectrometry capable of characterizing the betatron radiation spectrum over the photon energy range from 10 keV to 20 MeV with respect to the peak photon energy, spectral bandwidth, and unique discrimination from background radiations, using a differential filtering spectrometer and the unfolding procedure based on the Monte Carlo code GEANT4. These properties are experimentally verified by measuring betatron radiation from a cm-scale laser wakefield accelerator (LWFA) driven by a 1-PW laser, using a differential filtering spectrometer consisting of a 15-filter and image plate stack. The gamma-ray spectra were derived by unfolding the photostimulated luminescence (PSL) values recorded on the image plates, using the spectrometer response matrix modeled with the Monte Carlo code GEANT4. The accuracy of unfolded betatron radiation spectra was assessed by unfolding the test PSL data simulated with GEANT4, showing an ambiguity of less than 20% and clear discrimination from the background radiation with less than 10%. The spectral analysis of betatron radiation from laser wakefield-accelerated electron beams with energies up to 3 GeV revealed radiation spectra characterized by synchrotron radiation with the critical photon energy up to 7 MeV. The gamma-ray spectrometer and unfolding method presented here facilitate an in-depth understanding of betatron radiation from LWFA process and a novel radiation source of high-quality photon beams in the MeV regime.

  5. Molecular origin of urea driven hydrophobic polymer collapse and unfolding depending on side chain chemistry.

    Science.gov (United States)

    Nayar, Divya; Folberth, Angelina; van der Vegt, Nico F A

    2017-07-19

    Osmolytes affect hydrophobic collapse and protein folding equilibria. The underlying mechanisms are, however, not well understood. We report large-scale conformational sampling of two hydrophobic polymers with secondary and tertiary amide side chains using extensive molecular dynamics simulations. The calculated free energy of unfolding increases with urea for the secondary amide, yet decreases for the tertiary amide, in agreement with experiment. The underlying mechanism is rooted in opposing entropic driving forces: while urea screens the hydrophobic macromolecular interface and drives unfolding of the tertiary amide, urea's concomitant loss in configurational entropy drives collapse of the secondary amide. Only at sufficiently high urea concentrations bivalent urea hydrogen bonding interactions with the secondary amide lead to further stabilisation of its collapsed state. The observations provide a new angle on the interplay between side chain chemistry, urea hydrogen bonding, and the role of urea in attenuating or strengthening the hydrophobic effect.

  6. A heat conduction simulator to estimate lung temperature distribution during percutaneous transthoracic cryoablation for lung cancer

    International Nuclear Information System (INIS)

    Futami, Hikaru; Arai, Tsunenori; Yashiro, Hideki; Nakatsuka, Seishi; Kuribayashi, Sachio; Izumi, Youtaro; Tsukada, Norimasa; Kawamura, Masafumi

    2006-01-01

    To develop an evaluation method for the curative field when using X-ray CT imaging during percutaneous transthoracic cryoablation for lung cancer, we constructed a finite-element heat conduction simulator to estimate temperature distribution in the lung during cryo-treatment. We calculated temperature distribution using a simple two-dimensional finite element model, although the actual temperature distribution spreads in three dimensions. Temperature time-histories were measured within 10 minutes using experimental ex vivo and in vivo lung cryoablation conditions. We adjusted specific heat and thermal conductivity in the heat conduction calculation and compared them with measured temperature time-histories ex vivo. Adjusted lung specific heat was 3.7 J/ (g·deg C) for unfrozen lung and 1.8 J/ (g·deg C) for frozen lung. Adjusted lung thermal conductivity in our finite element model fitted proportionally to the exponential function of lung density. We considered the heat input by blood flow circulation and metabolic heat when we calculated the temperature time-histories during in vivo cryoablation of the lung. We assumed that the blood flow varies in inverse proportion to the change in blood viscosity up to the maximum blood flow predicted from cardiac output. Metabolic heat was set as heat generation in the calculation. The measured temperature time-histories of in vivo cryoablation were then estimated with an accuracy of ±3 deg C when calculated based on this assumption. Therefore, we successfully constructed a two-dimensional heat conduction simulator that is capable of estimating temperature distribution in the lung at the time of first freezing during cryoablation. (author)

  7. Neutron spectrum unfolding using neural networks

    International Nuclear Information System (INIS)

    Vega C, H.R.; Hernandez D, V.M.; Manzanares A, E.

    2004-01-01

    An artificial neural network has been designed to obtain the neutron spectra from the Bonner spheres spectrometer's count rates. The neural network was trained using a large set of neutron spectra compiled by the International Atomic Energy Agency. These include spectra from iso- topic neutron sources, reference and operational neutron spectra obtained from accelerators and nuclear reactors. The spectra were transformed from lethargy to energy distribution and were re-binned to 31 energy groups using the MCNP 4C code. Re-binned spectra and UTA4 matrix were used to calculate the expected count rates in Bonner spheres spectrometer. These count rates were used as input and correspondent spectrum was used as output during neural network training. The network has 7 input nodes, 56 neurons as hidden layer and 31 neurons in the output layer. After training the network was tested with the Bonner spheres count rates produced by twelve neutron spectra. The network allows unfolding the neutron spectrum from count rates measured with Bonner spheres. Good results are obtained when testing count rates belong to neutron spectra used during training, acceptable results are obtained for count rates obtained from actual neutron fields; however the network fails when count rates belong to monoenergetic neutron sources. (Author)

  8. Folding and unfolding phylogenetic trees and networks.

    Science.gov (United States)

    Huber, Katharina T; Moulton, Vincent; Steel, Mike; Wu, Taoyang

    2016-12-01

    Phylogenetic networks are rooted, labelled directed acyclic graphswhich are commonly used to represent reticulate evolution. There is a close relationship between phylogenetic networks and multi-labelled trees (MUL-trees). Indeed, any phylogenetic network N can be "unfolded" to obtain a MUL-tree U(N) and, conversely, a MUL-tree T can in certain circumstances be "folded" to obtain aphylogenetic network F(T) that exhibits T. In this paper, we study properties of the operations U and F in more detail. In particular, we introduce the class of stable networks, phylogenetic networks N for which F(U(N)) is isomorphic to N, characterise such networks, and show that they are related to the well-known class of tree-sibling networks. We also explore how the concept of displaying a tree in a network N can be related to displaying the tree in the MUL-tree U(N). To do this, we develop aphylogenetic analogue of graph fibrations. This allows us to view U(N) as the analogue of the universal cover of a digraph, and to establish a close connection between displaying trees in U(N) and reconciling phylogenetic trees with networks.

  9. Unfolding Visual Lexical Decision in Time

    Science.gov (United States)

    Barca, Laura; Pezzulo, Giovanni

    2012-01-01

    Visual lexical decision is a classical paradigm in psycholinguistics, and numerous studies have assessed the so-called “lexicality effect" (i.e., better performance with lexical than non-lexical stimuli). Far less is known about the dynamics of choice, because many studies measured overall reaction times, which are not informative about underlying processes. To unfold visual lexical decision in (over) time, we measured participants' hand movements toward one of two item alternatives by recording the streaming x,y coordinates of the computer mouse. Participants categorized four kinds of stimuli as “lexical" or “non-lexical:" high and low frequency words, pseudowords, and letter strings. Spatial attraction toward the opposite category was present for low frequency words and pseudowords. Increasing the ambiguity of the stimuli led to greater movement complexity and trajectory attraction to competitors, whereas no such effect was present for high frequency words and letter strings. Results fit well with dynamic models of perceptual decision-making, which describe the process as a competition between alternatives guided by the continuous accumulation of evidence. More broadly, our results point to a key role of statistical decision theory in studying linguistic processing in terms of dynamic and non-modular mechanisms. PMID:22563419

  10. The identification of unfolding facial expressions.

    Science.gov (United States)

    Fiorentini, Chiara; Schmidt, Susanna; Viviani, Paolo

    2012-01-01

    We asked whether the identification of emotional facial expressions (FEs) involves the simultaneous perception of the facial configuration or the detection of emotion-specific diagnostic cues. We recorded at high speed (500 frames s-1) the unfolding of the FE in five actors, each expressing six emotions (anger, surprise, happiness, disgust, fear, sadness). Recordings were coded every 10 frames (20 ms of real time) with the Facial Action Coding System (FACS, Ekman et al 2002, Salt Lake City, UT: Research Nexus eBook) to identify the facial actions contributing to each expression, and their intensity changes over time. Recordings were shown in slow motion (1/20 of recording speed) to one hundred observers in a forced-choice identification task. Participants were asked to identify the emotion during the presentation as soon as they felt confident to do so. Responses were recorded along with the associated response times (RTs). The RT probability density functions for both correct and incorrect responses were correlated with the facial activity during the presentation. There were systematic correlations between facial activities, response probabilities, and RT peaks, and significant differences in RT distributions for correct and incorrect answers. The results show that a reliable response is possible long before the full FE configuration is reached. This suggests that identification is reached by integrating in time individual diagnostic facial actions, and does not require perceiving the full apex configuration.

  11. Monte Carlo simulations of the NJL model near the nonzero temperature phase transition

    International Nuclear Information System (INIS)

    Strouthos, Costas; Christofi, Stavros

    2005-01-01

    We present results from numerical simulations of the Nambu-Jona-Lasinio model with an SU(2)xSU(2) chiral symmetry and N c = 4,8, and 16 quark colors at nonzero temperature. We performed the simulations by utilizing the hybrid Monte Carlo and hybrid Molecular Dynamics algorithms. We show that the model undergoes a second order phase transition. The critical exponents measured are consistent with the classical 3d O(4) universality class and hence in accordance with the dimensional reduction scenario. We also show that the Ginzburg region is suppressed by a factor of 1/N c in accordance with previous analytical predictions. (author)

  12. Effects of land cover change on temperature and rainfall extremes in multi-model ensemble simulations

    Directory of Open Access Journals (Sweden)

    A. J. Pitman

    2012-11-01

    Full Text Available The impact of historical land use induced land cover change (LULCC on regional-scale climate extremes is examined using four climate models within the Land Use and Climate, IDentification of robust impacts project. To assess those impacts, multiple indices based on daily maximum and minimum temperatures and daily precipitation were used. We contrast the impact of LULCC on extremes with the impact of an increase in atmospheric CO2 from 280 ppmv to 375 ppmv. In general, consistent changes in both high and low temperature extremes are similar to the simulated change in mean temperature caused by LULCC and are restricted to regions of intense modification. The impact of LULCC on both means and on most temperature extremes is statistically significant. While the magnitude of the LULCC-induced change in the extremes can be of similar magnitude to the response to the change in CO2, the impacts of LULCC are much more geographically isolated. For most models, the impacts of LULCC oppose the impact of the increase in CO2 except for one model where the CO2-caused changes in the extremes are amplified. While we find some evidence that individual models respond consistently to LULCC in the simulation of changes in rainfall and rainfall extremes, LULCC's role in affecting rainfall is much less clear and less commonly statistically significant, with the exception of a consistent impact over South East Asia. Since the simulated response of mean and extreme temperatures to LULCC is relatively large, we conclude that unless this forcing is included, we risk erroneous conclusions regarding the drivers of temperature changes over regions of intense LULCC.

  13. Simulation of changes in temperature and pressure fields during high speed projectiles forming by explosion

    Directory of Open Access Journals (Sweden)

    Marković Miloš D.

    2016-01-01

    Full Text Available The Research in this paper considered the temperatures fields as the consequently influenced effects appeared by plastic deformation, in the explosively forming process aimed to design Explosively Formed Projectiles (henceforth EFP. As the special payloads of the missiles, used projectiles are packaged as the metal liners, joined with explosive charges, to design explosive propulsion effect. Their final form and velocity during shaping depend on distributed temperatures in explosively driven plastic deformation process. Developed simulation model consider forming process without metal cover of explosive charge, in aim to discover liner’s dynamical correlations of effective plastic strains and temperatures in the unconstrained detonation environment made by payload construction. The temperature fields of the liner’s copper material are considered in time, as the consequence of strain/stress displacements driven by explosion environmental thermodynamically fields of pressures and temperatures. Achieved final velocities and mass loses as the expected EFP performances are estimated regarding their dynamical shaping and thermal gradients behavior vs. effective plastic strains. Performances and parameters are presented vs. process time, numerically simulated by the Autodyne software package. [Projekat Ministarstva nauke Republike Srbije, br. III-47029

  14. Simulating daily water temperatures of the Klamath River under dam removal and climate change scenarios

    Science.gov (United States)

    Perry, Russell W.; Risley, John C.; Brewer, Scott J.; Jones, Edward C.; Rondorf, Dennis W.

    2011-01-01

    A one-dimensional daily averaged water temperature model was used to simulate Klamath River temperatures for two management alternatives under historical climate conditions and six future climate scenarios. The analysis was conducted for the Secretarial Determination on removal of four hydroelectric dams on the Klamath River. In 2012, the Secretary of the Interior will determine if dam removal and implementation of the Klamath Basin Restoration Agreement (KBRA) (Klamath Basin Restoration Agreement, 2010) will advance restoration of salmonid fisheries and is in the public interest. If the Secretary decides dam removal is appropriate, then the four dams are scheduled for removal in 2020.

  15. IMPROVED SIMULATION OF NON-GAUSSIAN TEMPERATURE AND POLARIZATION COSMIC MICROWAVE BACKGROUND MAPS

    International Nuclear Information System (INIS)

    Elsner, Franz; Wandelt, Benjamin D.

    2009-01-01

    We describe an algorithm to generate temperature and polarization maps of the cosmic microwave background (CMB) radiation containing non-Gaussianity of arbitrary local type. We apply an optimized quadrature scheme that allows us to predict and control integration accuracy, speed up the calculations, and reduce memory consumption by an order of magnitude. We generate 1000 non-Gaussian CMB temperature and polarization maps up to a multipole moment of l max = 1024. We validate the method and code using the power spectrum and the fast cubic (bispectrum) estimator and find consistent results. The simulations are provided to the community.

  16. Application and Simulation of Fuzzy Neural Network PID Controller in the Aircraft Cabin Temperature

    Directory of Open Access Journals (Sweden)

    Ding Fang

    2013-06-01

    Full Text Available Considering complex factors of affecting ambient temperature in Aircraft cabin, and some shortages of traditional PID control like the parameters difficult to be tuned and control ineffective, this paper puts forward the intelligent PID algorithm that makes fuzzy logic method and neural network together, scheming out the fuzzy neural net PID controller. After the correction of the fuzzy inference and dynamic learning of neural network, PID parameters of the controller get the optimal parameters. MATLAB simulation results of the cabin temperature control model show that the performance of the fuzzy neural network PID controller has been greatly improved, with faster response, smaller overshoot and better adaptability.

  17. The determination of temperature stability of silver nanotubes by the molecular dynamics simulation

    Science.gov (United States)

    Filatov, O.; Soldatenko, S.; Soldatenko, O.

    2018-04-01

    Molecular dynamics simulation using the embedded-atom method is applied to study thermal stability of silver nanotubes and its coefficient of linear thermal expansion. The correspondence of face centered cubic structure potential for this task is tested. Three types of nanotubes are modelled: scrolled from graphene-like plane, scrolled from plane with cubic structure and cut from cylinder. It is established that only the last two of them are stable. The last one describes in details. There is critical temperature when free ends of the nanotube close but the interior surface retains. At higher temperatures, the interior surface collapses and the nanotube is unstable.

  18. Temperature distribution of a hot water storage tank in a simulated solar heating and cooling system

    Science.gov (United States)

    Namkoong, D.

    1976-01-01

    A 2,300-liter hot water storage tank was studied under conditions simulating a solar heating and cooling system. The initial condition of the tank, ranging from 37 C at the bottom to 94 C at the top, represented a condition midway through the start-up period of the system. During the five-day test period, the water in the tank gradually rose in temperature but in a manner that diminished its temperature stratification. Stratification was found not to be an important factor in the operation of the particular solar system studied.

  19. Simulation of the fuzzy-smith control system for the high temperature gas cooled reactor

    International Nuclear Information System (INIS)

    Li Deheng; Xu Xiaolin; Zheng Jie; Guo Renjun; Zhang Guifen

    1997-01-01

    The Fuzzy-Smith pre-estimate controller to solve the control of the big delay system is developed, accompanied with the development of the mathematical model of the 10 MW high temperature gas cooled test reactor (HTR-10) and the design of its control system. The simulation results show the Fuzzy-Smith pre-estimate controller has the advantages of both fuzzy control and Smith pre-estimate controller; it has better compensation to the delay and better adaptability to the parameter change of the control object. So it is applicable to the design of the control system for the high temperature gas cooled reactor

  20. Solvent-Exposed Salt Bridges Influence the Kinetics of α-Helix Folding and Unfolding.

    Science.gov (United States)

    Meuzelaar, Heleen; Tros, Martijn; Huerta-Viga, Adriana; van Dijk, Chris N; Vreede, Jocelyne; Woutersen, Sander

    2014-03-06

    Salt bridges are known to play an essential role in the thermodynamic stability of the folded conformation of many proteins, but their influence on the kinetics of folding remains largely unknown. Here, we investigate the effect of Glu-Arg salt bridges on the kinetics of α-helix folding using temperature-jump transient-infrared spectroscopy and steady-state UV circular dichroism. We find that geometrically optimized salt bridges (Glu - and Arg + are spaced four peptide units apart, and the Glu/Arg order is such that the side-chain rotameric preferences favor salt-bridge formation) significantly speed up folding and slow down unfolding, whereas salt bridges with unfavorable geometry slow down folding and slightly speed up unfolding. Our observations suggest a possible explanation for the surprising fact that many biologically active proteins contain salt bridges that do not stabilize the native conformation: these salt bridges might have a kinetic rather than a thermodynamic function.

  1. Investigation on the hot melting temperature field simulation of HDPE water supply pipeline in gymnasium pool

    Science.gov (United States)

    Cai, Zhiqiang; Dai, Hongbin; Fu, Xibin

    2018-06-01

    In view of the special needs of the water supply and drainage system of swimming pool in gymnasium, the correlation of high density polyethylene (HDPE) pipe and the temperature field distribution during welding was investigated. It showed that the temperature field distribution has significant influence on the quality of welding. Moreover, the mechanical properties of the welded joint were analyzed by the bending test of the weld joint, and the micro-structure of the welded joint was evaluated by scanning electron microscope (SEM). The one-dimensional unsteady heat transfer model of polyethylene pipe welding joints was established by MARC. The temperature field distribution during welding process was simulated, and the temperature field changes during welding were also detected and compared by the thermo-couple temperature automatic acquisition system. Results indicated that the temperature of the end surface of the pipe does not reach the maximum value, when it is at the end of welding heating. Instead, it reaches the maximum value at 300 sand latent heat occurs during the welding process. It concludes that the weld quality is the highest when the welding pressure is 0.2 MPa, and the heating temperature of HDPE heat fusion welding is in the range of 210 °C-230 °C.

  2. Simulation of leaf photosynthesis of C3 plants under fluctuating light and different temperatures

    DEFF Research Database (Denmark)

    Öztürk, Isik; Holst, Niels; Ottosen, Carl-Otto

    2012-01-01

    An induction-dependent empirical model was developed to simulate the C3 leaf photosynthesis under fluctuating light and different temperatures. The model also takes into account the stomatal conductance when the light intensity just exceeds the compensation point after a prolonged period...... of darkness (initial stomatal conductance, ). The model was parameterized for both Chrysanthemum morifolium and Spinacia oleracea by artificially changing the induction states of the leaves in the climate chamber. The model was tested under natural conditions that were including frequent light flecks due...... to partial cloud cover and varying temperatures. The temporal course of observed photosynthesis rate and the carbon gain was compared to the simulation. The ability of the current model to predict the carbon assimilation rate was assessed using different statistical indexes. The model predictions were...

  3. Computer simulation of the optical properties of high-temperature cermet solar selective coatings

    Energy Technology Data Exchange (ETDEWEB)

    Nejati, M. Reza [K.N. Toosi Univ. of Technology, Dept. of Mechanical Engineering, Tehran (Iran); Fathollahi, V.; Asadi, M. Khalaji [AEOI, Center for Renewable Energy Research and Applications (CRERA), Tehran (Iran)

    2005-02-01

    A computer simulation is developed to calculate the solar absorptance and thermal emittance of various configurations of cermet solar selective coatings. Special attention has been paid to those material combinations, which are commonly used in high-temperature solar thermal applications. Moreover, other material combinations such as two-, three- and four-cermet-layer structures as solar selective coatings have been theoretically analyzed by computer simulation using three distinct physical models of Ping Sheng, Maxwell-Garnett and Bruggeman. The novel case of two-cermet-layer structure with different cermet components has also been investigated. The results were optimized by allowing the program to manipulate the metal volume fraction and thickness of each layer and the results compared to choose the best possible configuration. The calculated results are within the range of 0.91-0.97 for solar absorptance and 0.02-0.07 for thermal emittance at room temperature. (Author)

  4. A Water Temperature Simulation Model for Rice Paddies With Variable Water Depths

    Science.gov (United States)

    Maruyama, Atsushi; Nemoto, Manabu; Hamasaki, Takahiro; Ishida, Sachinobu; Kuwagata, Tsuneo

    2017-12-01

    A water temperature simulation model was developed to estimate the effects of water management on the thermal environment in rice paddies. The model was based on two energy balance equations: for the ground and for the vegetation, and considered the water layer and changes in the aerodynamic properties of its surface with water depth. The model was examined with field experiments for water depths of 0 mm (drained conditions) and 100 mm (flooded condition) at two locations. Daily mean water temperatures in the flooded condition were mostly higher than in the drained condition in both locations, and the maximum difference reached 2.6°C. This difference was mainly caused by the difference in surface roughness of the ground. Heat exchange by free convection played an important role in determining water temperature. From the model simulation, the temperature difference between drained and flooded conditions was more apparent under low air temperature and small leaf area index conditions; the maximum difference reached 3°C. Most of this difference occurred when the range of water depth was lower than 50 mm. The season-long variation in modeled water temperature showed good agreement with an observation data set from rice paddies with various rice-growing seasons, for a diverse range of water depths (root mean square error of 0.8-1.0°C). The proposed model can estimate water temperature for a given water depth, irrigation, and drainage conditions, which will improve our understanding of the effect of water management on plant growth and greenhouse gas emissions through the thermal environment of rice paddies.

  5. Towards Molecular Dynamics Simulations of Chiral Room-Temperature Ionic Liquids

    Czech Academy of Sciences Publication Activity Database

    Lísal, Martin; Chval, Z.; Storch, Jan; Izák, Pavel

    2014-01-01

    Roč. 189, SI (2014), s. 85-94 ISSN 0167-7322 R&D Projects: GA ČR(CZ) GAP106/12/0569; GA MŠk LH12020 Institutional support: RVO:67985858 Keywords : chiral room-temperature ionic liquid * molecular dynamics simulation * non-polarizable fully flexible all-atom force field Subject RIV: CI - Industrial Chemistry, Chemical Engineering Impact factor: 2.515, year: 2014

  6. Simulation of spatio-temporal variability of temperature in the Taganrog Bay with MITgcm model

    Directory of Open Access Journals (Sweden)

    Zaporozhtsev I. F.

    2017-03-01

    Full Text Available The goal of the paper is to analyze efficiency of MITgcm in simulation of temperature fields' variability in the Taganrog Bay. Authors are the first to consider hydrodynamic modeling approach based on MITgcm for this bay. In situ temperature values to be compared with the model data have been obtained during two Murmansk Marine Biological Institute Kola Scientific Center RAS and Southern Scientific Center RAS coupled expeditions in summer and autumn of 2005. The step of calculation grid is agreed with the step of direct measurements stations grid. The obtained during cruises temperature and salinity data cover the Taganrog Bay with 2' latitude and 3' longitude steps (and with 4' latitude and 6' longitude steps correspondingly for thermohaline homogeneous areas. Depth step is 0.5 m. Data for initialization and atmospheric forcing have been taken from public reanalysis databases and atlases, datasets limitations are discussed. To simplify boundary conditions simulation has been carried out for the whole Azov Sea. Numerical experiments series has been fulfilled to determine the optimal start date of simulation and initial constant temperature field. In view of significant experiment time cost optimization task has been solved for restricted parameters values set and with doubled grid steps (4' latitude and 6' longitude steps. The determined values have been used to solve original task of model data verification with the measured ones. As far as the results obtained by the authors with the particular workstation PC are concerned, the conclusion about possibility of MITgcm simulation in real areas without specialized highperformance computers has been given.

  7. Nonlinear δf Simulation Studies of Intense Charged Particle Beams with Large Temperature Anisotropy

    International Nuclear Information System (INIS)

    Startsev, Edward A.; Davidson, Ronald C.; Qin, Hong

    2002-01-01

    In this paper, a 3-D nonlinear perturbative particle simulation code (BEST) [H. Qin, R.C. Davidson and W.W. Lee, Physical Review Special Topics on Accelerators and Beams 3 (2000) 084401] is used to systematically study the stability properties of intense nonneutral charged particle beams with large temperature anisotropy (T perpendicularb >> T parallelb ). The most unstable modes are identified, and their eigenfrequencies, radial mode structure, and nonlinear dynamics are determined for axisymmetric perturbations with ∂/∂θ = 0

  8. Numerical simulation of heat fluxes in a two-temperature plasma at shock tube walls

    International Nuclear Information System (INIS)

    Kuznetsov, E A; Poniaev, S A

    2015-01-01

    Numerical simulation of a two-temperature three-component Xenon plasma flow is presented. A solver based on the OpenFOAM CFD software package is developed. The heat flux at the shock tube end wall is calculated and compared with experimental data. It is shown that the heat flux due to electrons can be as high as 14% of the total heat flux. (paper)

  9. Numerical simulation of heat fluxes in a two-temperature plasma at shock tube walls

    Science.gov (United States)

    Kuznetsov, E. A.; Poniaev, S. A.

    2015-12-01

    Numerical simulation of a two-temperature three-component Xenon plasma flow is presented. A solver based on the OpenFOAM CFD software package is developed. The heat flux at the shock tube end wall is calculated and compared with experimental data. It is shown that the heat flux due to electrons can be as high as 14% of the total heat flux.

  10. Numerical simulation of moderator flow and temperature distributions in a CANDU reactor vessel

    International Nuclear Information System (INIS)

    Carlucci, L.N.

    1982-10-01

    This paper describes numerical predictions of the two-dimensional flow and temperature fields of an internally-heated liquid in a typical CANDU reactor vessel. Turbulence momentum and energy transport are simulated using the k-epsilon model. Both steady-state and transient results are discussed. The finite control volume analogues of the conservation equations are solved using a modified version of the TEACH code

  11. Heat, Acid and Chemically Induced Unfolding Pathways, Conformational Stability and Structure-Function Relationship in Wheat α-Amylase.

    Directory of Open Access Journals (Sweden)

    Kritika Singh

    Full Text Available Wheat α-amylase, a multi-domain protein with immense industrial applications, belongs to α+β class of proteins with native molecular mass of 32 kDa. In the present study, the pathways leading to denaturation and the relevant unfolded states of this multi-domain, robust enzyme from wheat were discerned under the influence of temperature, pH and chemical denaturants. The structural and functional aspects along with thermodynamic parameters for α-amylase unfolding were probed and analyzed using fluorescence, circular dichroism and enzyme assay methods. The enzyme exhibited remarkable stability up to 70°C with tendency to aggregate at higher temperature. Acid induced unfolding was also incomplete with respect to the structural content of the enzyme. Strong ANS binding at pH 2.0 suggested the existence of a partially unfolded intermediate state. The enzyme was structurally and functionally stable in the pH range 4.0-9.0 with 88% recovery of hydrolytic activity. Careful examination of biophysical properties of intermediate states populated in urea and GdHCl induced denaturation suggests that α-amylase unfolding undergoes irreversible and non-coincidental cooperative transitions, as opposed to previous reports of two-state unfolding. Our investigation highlights several structural features of the enzyme in relation to its catalytic activity. Since, α-amylase has been comprehensively exploited for use in a range of starch-based industries, in addition to its physiological significance in plants and animals, knowledge regarding its stability and folding aspects will promote its biotechnological applications.

  12. Quasi-direct numerical simulation of a pebble bed configuration, Part-II: Temperature field analysis

    International Nuclear Information System (INIS)

    Shams, A.; Roelofs, F.; Komen, E.M.J.; Baglietto, E.

    2013-01-01

    Highlights: ► Quasi direct numerical simulations (q-DNSs) of a pebble bed configuration have been performed. ► This q-DNS database may serve as a reference for the validation of different turbulence modeling approaches. ► A wide range of qualitative and quantitative data throughout the computational domain has been generated. ► Results for mean, RMS of temperature and respective turbulent heat fluxes are extensively reported in this paper. -- Abstract: Good prediction of the flow and heat transfer phenomena in the pebble bed core of a high temperature reactor (HTR) is a challenge for available turbulence models, which still require to be validated. While experimental data are generally desirable in this validation process, due to the complex geometric configuration and measurement difficulties, a very limited amount of data is currently available. On the other hand, direct numerical simulation (DNS) is considered an accurate simulation technique, which may serve as an alternative for validating turbulence models. In the framework of the present study, quasi-direct numerical simulation (q-DNS) of a single face cubic centered pebble bed is performed, which will serve as a reference for the validation of different turbulence modeling approaches in order to perform calculations for a randomly arranged pebble bed. These simulations were performed at a Reynolds number of 3088, based on pebble diameter, with a porosity level of 0.42. Results related to flow field (mean, RMS and covariance of velocity) have been presented in Part-I, whereas, in the present article, we focus our attention to the analysis of the temperature field. A wide range of qualitative and quantitative data for the thermal field (mean, RMS and turbulent heat flux) has been generated

  13. Empirically Derived and Simulated Sensitivity of Vegetation to Climate Across Global Gradients of Temperature and Precipitation

    Science.gov (United States)

    Quetin, G. R.; Swann, A. L. S.

    2017-12-01

    Successfully predicting the state of vegetation in a novel environment is dependent on our process level understanding of the ecosystem and its interactions with the environment. We derive a global empirical map of the sensitivity of vegetation to climate using the response of satellite-observed greenness and leaf area to interannual variations in temperature and precipitation. Our analysis provides observations of ecosystem functioning; the vegetation interactions with the physical environment, across a wide range of climates and provide a functional constraint for hypotheses engendered in process-based models. We infer mechanisms constraining ecosystem functioning by contrasting how the observed and simulated sensitivity of vegetation to climate varies across climate space. Our analysis yields empirical evidence for multiple physical and biological mediators of the sensitivity of vegetation to climate as a systematic change across climate space. Our comparison of remote sensing-based vegetation sensitivity with modeled estimates provides evidence for which physiological mechanisms - photosynthetic efficiency, respiration, water supply, atmospheric water demand, and sunlight availability - dominate the ecosystem functioning in places with different climates. Earth system models are generally successful in reproducing the broad sign and shape of ecosystem functioning across climate space. However, this general agreement breaks down in hot wet climates where models simulate less leaf area during a warmer year, while observations show a mixed response but overall more leaf area during warmer years. In addition, simulated ecosystem interaction with temperature is generally larger and changes more rapidly across a gradient of temperature than is observed. We hypothesize that the amplified interaction and change are both due to a lack of adaptation and acclimation in simulations. This discrepancy with observations suggests that simulated responses of vegetation to

  14. The secondary structure and the thermal unfolding parameters of the S-layer protein from Lactobacillus salivarius.

    Science.gov (United States)

    Lighezan, Liliana; Georgieva, Ralitsa; Neagu, Adrian

    2016-09-01

    Surface layer (S-layer) proteins have been identified in the cell envelope of many organisms, such as bacteria and archaea. They self-assemble, forming monomolecular crystalline arrays. Isolated S-layer proteins are able to recrystallize into regular lattices, which proved useful in biotechnology. Here we investigate the structure and thermal unfolding of the S-layer protein isolated from Lactobacillus salivarius 16 strain of human origin. Using circular dichroism (CD) spectroscopy, and the software CDSSTR from DICHROWEB, CONTINLL from CDPro, as well as CDNN, we assess the fractions of the protein's secondary structural elements at temperatures ranging between 10 and 90 °C, and predict the tertiary class of the protein. To study the thermal unfolding of the protein, we analyze the temperature dependence of the CD signal in the far- and near-UV domains. Fitting the experimental data by two- and three-state models of thermal unfolding, we infer the midpoint temperatures, the temperature dependence of the changes in Gibbs free energy, enthalpy, and entropy of the unfolding transitions in standard conditions, and the temperature dependence of the equilibrium constant. We also estimate the changes in heat capacity at constant pressure in standard conditions. The results indicate that the thermal unfolding of the S-layer protein from L. salivarius is highly cooperative, since changes in the secondary and tertiary structures occur simultaneously. The thermodynamic analysis predicts a "cold" transition, at about -3 °C, of both the secondary and tertiary structures. Our findings may be important for the use of S-layer proteins in biotechnology and in biomedical applications.

  15. Catalogue to select the initial guess spectrum during unfolding

    CERN Document Server

    Vega-Carrillo, H R

    2002-01-01

    A new method to select the initial guess spectrum is presented. Neutron spectra unfolded from Bonner sphere data are dependent on the initial guess spectrum used in the unfolding code. The method is based on a catalogue of detector count rates calculated from a set of reported neutron spectra. The spectra of three isotopic neutron sources sup 2 sup 5 sup 2 Cf, sup 2 sup 3 sup 9 PuBe and sup 2 sup 5 sup 2 Cf/D sub 2 O, were measured to test the method. The unfolding was carried out using the three initial guess options included in the BUNKIUT code. Neutron spectra were also calculated using MCNP code. Unfolded spectra were compared with those calculated; in all the cases our method gives the best results.

  16. Brightness temperature simulation of snow cover based on snow grain size evolution using in situ data

    Science.gov (United States)

    Wu, Lili; Li, Xiaofeng; Zhao, Kai; Zheng, Xingming; Jiang, Tao

    2016-07-01

    Snow depth parameter inversion from passive microwave remote sensing is of great significance to hydrological process and climate systems. The Helsinki University of Technology (HUT) model is a commonly used snow emission model. Snow grain size (SGS) is one of the important input parameters, but SGS is difficult to obtain in broad areas. The time series of SGS are first evolved by an SGS evolution model (Jordan 91) using in situ data. A good linear relationship between the effective SGS in HUT and the evolution SGS was found. Then brightness temperature simulations are performed based on the effective SGS and evolution SGS. The results showed that the biases of the simulated brightness temperatures based on the effective SGS and evolution SGS were -6.5 and -3.6 K, respectively, for 18.7 GHz and -4.2 and -4.0 K for 36.5 GHz. Furthermore, the model is performed in six pixels with different land use/cover type in other areas. The results showed that the simulated brightness temperatures based on the evolution SGS were consistent with those from the satellite. Consequently, evolution SGS appears to be a simple method to obtain an appropriate SGS for the HUT model.

  17. Process Simulation of Aluminium Sheet Metal Deep Drawing at Elevated Temperatures

    International Nuclear Information System (INIS)

    Winklhofer, Johannes; Trattnig, Gernot; Lind, Christoph; Sommitsch, Christof; Feuerhuber, Hannes

    2010-01-01

    Lightweight design is essential for an economic and environmentally friendly vehicle. Aluminium sheet metal is well known for its ability to improve the strength to weight ratio of lightweight structures. One disadvantage of aluminium is that it is less formable than steel. Therefore complex part geometries can only be realized by expensive multi-step production processes. One method for overcoming this disadvantage is deep drawing at elevated temperatures. In this way the formability of aluminium sheet metal can be improved significantly, and the number of necessary production steps can thereby be reduced. This paper introduces deep drawing of aluminium sheet metal at elevated temperatures, a corresponding simulation method, a characteristic process and its optimization. The temperature and strain rate dependent material properties of a 5xxx series alloy and their modelling are discussed. A three dimensional thermomechanically coupled finite element deep drawing simulation model and its validation are presented. Based on the validated simulation model an optimised process strategy regarding formability, time and cost is introduced.

  18. Stratospheric temperatures and tracer transport in a nudged 4-year middle atmosphere GCM simulation

    Science.gov (United States)

    van Aalst, M. K.; Lelieveld, J.; Steil, B.; Brühl, C.; Jöckel, P.; Giorgetta, M. A.; Roelofs, G.-J.

    2005-02-01

    We have performed a 4-year simulation with the Middle Atmosphere General Circulation Model MAECHAM5/MESSy, while slightly nudging the model's meteorology in the free troposphere (below 113 hPa) towards ECMWF analyses. We show that the nudging 5 technique, which leaves the middle atmosphere almost entirely free, enables comparisons with synoptic observations. The model successfully reproduces many specific features of the interannual variability, including details of the Antarctic vortex structure. In the Arctic, the model captures general features of the interannual variability, but falls short in reproducing the timing of sudden stratospheric warmings. A 10 detailed comparison of the nudged model simulations with ECMWF data shows that the model simulates realistic stratospheric temperature distributions and variabilities, including the temperature minima in the Antarctic vortex. Some small (a few K) model biases were also identified, including a summer cold bias at both poles, and a general cold bias in the lower stratosphere, most pronounced in midlatitudes. A comparison 15 of tracer distributions with HALOE observations shows that the model successfully reproduces specific aspects of the instantaneous circulation. The main tracer transport deficiencies occur in the polar lowermost stratosphere. These are related to the tropopause altitude as well as the tracer advection scheme and model resolution. The additional nudging of equatorial zonal winds, forcing the quasi-biennial oscillation, sig20 nificantly improves stratospheric temperatures and tracer distributions.

  19. Modular high-temperature gas-cooled reactor simulation using parallel processors

    International Nuclear Information System (INIS)

    Ball, S.J.; Conklin, J.C.

    1989-01-01

    The MHPP (Modular HTGR Parallel Processor) code has been developed to simulate modular high-temperature gas-cooled reactor (MHTGR) transients and accidents. MHPP incorporates a very detailed model for predicting the dynamics of the reactor core, vessel, and cooling systems over a wide variety of scenarios ranging from expected transients to very-low-probability severe accidents. The simulations routines, which had originally been developed entirely as serial code, were readily adapted to parallel processing Fortran. The resulting parallelized simulation speed was enhanced significantly. Workstation interfaces are being developed to provide for user (operator) interaction. In this paper the benefits realized by adapting previous MHTGR codes to run on a parallel processor are discussed, along with results of typical accident analyses

  20. Simulations of adaptive temperature control with self-focused hyperthermia system for tumor treatment.

    Science.gov (United States)

    Hu, Jiwen; Ding, Yajun; Qian, Shengyou; Tang, Xiangde

    2013-01-01

    The control problem in ultrasound therapy is to destroy the tumor tissue while not harming the intervening healthy tissue with a desired temperature elevation. The objective of this research is to present a robust and feasible method to control the temperature distribution and the temperature elevation in treatment region within the prescribed time, which can improve the curative effect and decrease the treatment time for heating large tumor (≥2.0cm in diameter). An adaptive self-tuning-regulator (STR) controller has been introduced into this control method by adding a time factor with a recursive algorithm, and the speed of sound and absorption coefficient of the medium is considered as a function of temperature during heating. The presented control method is tested for a self-focused concave spherical transducer (0.5MHz, 9cm aperture, 8.0cm focal length) through numerical simulations with three control temperatures of 43°C, 50°C and 55°C. The results suggest that this control system has adaptive ability for variable parameters and has a rapid response to the temperature and acoustic power output in the prescribed time for the hyperthermia interest. There is no overshoot during temperature elevation and no oscillation after reaching the desired temperatures. It is found that the same results can be obtained for different frequencies and temperature elevations. This method can obtain an ellipsoid-shaped ablation region, which is meaningful for the treatment of large tumor. Copyright © 2012 Elsevier B.V. All rights reserved.

  1. Salt bridge as a gatekeeper against partial unfolding.

    Science.gov (United States)

    Hinzman, Mark W; Essex, Morgan E; Park, Chiwook

    2016-05-01

    Salt bridges are frequently observed in protein structures. Because the energetic contribution of salt bridges is strongly dependent on the environmental context, salt bridges are believed to contribute to the structural specificity rather than the stability. To test the role of salt bridges in enhancing structural specificity, we investigated the contribution of a salt bridge to the energetics of native-state partial unfolding in a cysteine-free version of Escherichia coli ribonuclease H (RNase H*). Thermolysin cleaves a protruding loop of RNase H(*) through transient partial unfolding under native conditions. Lys86 and Asp108 in RNase H(*) form a partially buried salt bridge that tethers the protruding loop. Investigation of the global stability of K86Q/D108N RNase H(*) showed that the salt bridge does not significantly contribute to the global stability. However, K86Q/D108N RNase H(*) is greatly more susceptible to proteolysis by thermolysin than wild-type RNase H(*) is. The free energy for partial unfolding determined by native-state proteolysis indicates that the salt bridge significantly increases the energy for partial unfolding by destabilizing the partially unfolded form. Double mutant cycles with single and double mutations of the salt bridge suggest that the partially unfolded form is destabilized due to a significant decrease in the interaction energy between Lys86 and Asp108 upon partial unfolding. This study demonstrates that, even in the case that a salt bridge does not contribute to the global stability, the salt bridge may function as a gatekeeper against partial unfolding that disturbs the optimal geometry of the salt bridge. © 2016 The Protein Society.

  2. Unfolding methods in high-energy physics experiments

    International Nuclear Information System (INIS)

    Blobel, V.

    1985-01-01

    Distributions measured in high-energy physics experiments are often distorted or transformed by limited acceptance and finite resolution of the detectors. The unfolding of measured distributions is an important, but due to inherent instabilities a very difficult problem. Methods for unfolding, applicable for the analysis of high-energy physics experiments, and their properties are discussed. An introduction is given to the method of regularization. (orig.)

  3. Unfolding methods in high-energy physics experiments

    International Nuclear Information System (INIS)

    Blobel, V.

    1984-12-01

    Distributions measured in high-energy physics experiments are often distorted or transformed by limited acceptance and finite resolution of the detectors. The unfolding of measured distributions is an important, but due to inherent instabilities a very difficult problem. Methods for unfolding, applicable for the analysis of high-energy physics experiments, and their properties are discussed. An introduction is given to the method of regularization. (orig.)

  4. Effects of drilling parameters in numerical simulation to the bone temperature elevation

    Science.gov (United States)

    Akhbar, Mohd Faizal Ali; Malik, Mukhtar; Yusoff, Ahmad Razlan

    2018-04-01

    Drilling into the bone can produce significant amount of heat which can cause bone necrosis. Understanding the drilling parameters influence to the heat generation is necessary to prevent thermal necrosis to the bone. The aim of this study is to investigate the influence of drilling parameters on bone temperature elevation. Drilling simulations of various combinations of drill bit diameter, rotational speed and feed rate were performed using finite element software DEFORM-3D. Full-factorial design of experiments (DOE) and two way analysis of variance (ANOVA) were utilised to examine the effect of drilling parameters and their interaction influence on the bone temperature. The maximum bone temperature elevation of 58% was demonstrated within the range in this study. Feed rate was found to be the main parameter to influence the bone temperature elevation during the drilling process followed by drill diameter and rotational speed. The interaction between drill bit diameter and feed rate was found to be significantly influence the bone temperature. It is discovered that the use of low rotational speed, small drill bit diameter and high feed rate are able to minimize the elevation of bone temperature for safer surgical operations.

  5. Molecular dynamics for near melting temperatures simulations of metals using modified embedded-atom method

    Science.gov (United States)

    Etesami, S. Alireza; Asadi, Ebrahim

    2018-01-01

    Availability of a reliable interatomic potential is one of the major challenges in utilizing molecular dynamics (MD) for simulations of metals at near the melting temperatures and melting point (MP). Here, we propose a novel approach to address this challenge in the concept of modified-embedded-atom (MEAM) interatomic potential; also, we apply the approach on iron, nickel, copper, and aluminum as case studies. We propose adding experimentally available high temperature elastic constants and MP of the element to the list of typical low temperature properties used for the development of MD interatomic potential parameters. We show that the proposed approach results in a reasonable agreement between the MD calculations of melting properties such as latent heat, expansion in melting, liquid structure factor, and solid-liquid interface stiffness and their experimental/computational counterparts. Then, we present the physical properties of mentioned elements near melting temperatures using the new MEAM parameters. We observe that the behavior of elastic constants, heat capacity and thermal linear expansion coefficient at room temperature compared to MP follows an empirical linear relation (α±β × MP) for transition metals. Furthermore, a linear relation between the tetragonal shear modulus and the enthalpy change from room temperature to MP is observed for face-centered cubic materials.

  6. Thermoreflectance temperature imaging of integrated circuits: calibration technique and quantitative comparison with integrated sensors and simulations

    International Nuclear Information System (INIS)

    Tessier, G; Polignano, M-L; Pavageau, S; Filloy, C; Fournier, D; Cerutti, F; Mica, I

    2006-01-01

    Camera-based thermoreflectance microscopy is a unique tool for high spatial resolution thermal imaging of working integrated circuits. However, a calibration is necessary to obtain quantitative temperatures on the complex surface of integrated circuits. The spatial and temperature resolutions reached by thermoreflectance are excellent (360 nm and 2.5 x 10 -2 K in 1 min here), but the precision is more difficult to assess, notably due to the lack of comparable thermal techniques at submicron scales. We propose here a Peltier element control of the whole package temperature in order to obtain calibration coefficients simultaneously on several materials visible on the surface of the circuit. Under high magnifications, movements associated with thermal expansion are corrected using a piezo electric displacement and a software image shift. This calibration method has been validated by comparison with temperatures measured using integrated thermistors and diodes and by a finite volume simulation. We show that thermoreflectance measurements agree within a precision of ±2.3% with the on-chip sensors measurements. The diode temperature is found to underestimate the actual temperature of the active area by almost 70% due to the thermal contact of the diode with the substrate, acting as a heat sink

  7. Seed dormancy and germination of Halophila ovalis mediated by simulated seasonal temperature changes

    Science.gov (United States)

    Statton, John; Sellers, Robert; Dixon, Kingsley W.; Kilminster, Kieryn; Merritt, David J.; Kendrick, Gary A.

    2017-11-01

    The seagrass, Halophila ovalis plays an important ecological and sediment stability role in estuarine systems in Australia with the species in decline in many sites. Halophila ovalis is a facultative annual, relying mainly on recruitment from the sediment seed bank for the annual regeneration of meadows. Despite this, there is little understanding of seed dormancy releasing mechanisms and germination cues. Using H. ovalis seed from the warm temperate Swan River Estuary in Western Australia, the germination ecology of H. ovalis was investigated by simulating the natural seasonal variation in water temperatures. The proportion of germinating seeds was found to be significantly different among temperature treatments (p < 0.001). The treatment with the longest period of cold exposure at 15 °C followed by an increase in temperature to 20-25 °C (i.e. cold stratification) had the highest final mean germination of 32% and the fastest germination rate. Seeds exposed to constant mean winter temperatures of 15 °C had the slowest germination rate with less than two seeds germinating over 118 days. Thus temperature is a key germination cue for H. ovalis seeds and these data infer that cold stratification is an important dormancy releasing mechanism. This finding has implications for recruitment in facultative annual species like H. ovalis under global warming since the trend for increasing water temperatures in the region may limit seed-based recruitment in the future.

  8. Three dimensional numerical simulation of a full scale CANDU reactor moderator to study temperature fluctuations

    International Nuclear Information System (INIS)

    Sarchami, Araz; Ashgriz, Nasser; Kwee, Marc

    2014-01-01

    Highlights: • 3D model of a Candu reactor is modeled to investigate flow distribution. • The results show the temperature distribution is not symmetrical. • Temperature contours show the hot regions at the top left-hand side of the tank. • Interactions of momentum flows and buoyancy flows create circulation zones. • The results indicate that the moderator tank operates in the buoyancy driven mode. -- Abstract: Three dimensional numerical simulations are conducted on a full scale CANDU Moderator and transient variations of the temperature and velocity distributions inside the tank are determined. The results show that the flow and temperature distributions inside the moderator tank are three dimensional and no symmetry plane can be identified. Competition between the upward moving buoyancy driven flows and the downward moving momentum driven flows in the center region of the tank, results in the formation of circulation zones. The moderator tank operates in the buoyancy driven mode and any small disturbances in the flow or temperature makes the system unstable and asymmetric. Different types of temperature fluctuations are noted inside the tank: (i) large amplitude are at the boundaries between the hot and cold; (ii) low amplitude are in the core of the tank; (iii) high frequency fluctuations are in the regions with high velocities and (iv) low frequency fluctuations are in the regions with lower velocities

  9. Displacement rate and temperature equivalence in stochastic cluster dynamics simulations of irradiated pure α-Fe

    Energy Technology Data Exchange (ETDEWEB)

    Dunn, Aaron [Sandia National Laboratories, Albuquerque, 87185 NM (United States); George W. Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, 30332 GA (United States); Muntifering, Brittany [Sandia National Laboratories, Albuquerque, 87185 NM (United States); Northwestern University, Chicago, 60208 IL (United States); Dingreville, Rémi; Hattar, Khalid [Sandia National Laboratories, Albuquerque, 87185 NM (United States); Capolungo, Laurent, E-mail: laurent@lanl.gov [George W. Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, 30332 GA (United States); Material Science and Technology Division, MST-8, Los Alamos National Laboratory, Los Alamos, 87545 NM (United States)

    2016-11-15

    Charged particle irradiation is a frequently used experimental tool to study damage accumulation in metals expected during neutron irradiation. Understanding the correspondence between displacement rate and temperature during such studies is one of several factors that must be taken into account in order to design experiments that produce equivalent damage accumulation to neutron damage conditions. In this study, spatially resolved stochastic cluster dynamics (SRSCD) is used to simulate damage evolution in α-Fe and find displacement rate/temperature pairs under ‘target’ and ‘proxy’ conditions for which the local distribution of vacancies and vacancy clusters is the same as a function of displacement damage. The SRSCD methodology is chosen for this study due to its computational efficiency and ability to simulate damage accumulation in spatially inhomogeneous materials such as thin films. Results are presented for Frenkel pair irradiation and displacement cascade damage in thin films and bulk α-Fe. Holding all other material and irradiation conditions constant, temperature adjustments are shown to successfully make up for changes in displacement rate such that defect concentrations and cluster sizes remain relatively constant. The methodology presented in this study allows for a first-order prediction of the temperature at which ion irradiation experiments (‘proxy’ conditions) should take place in order to approximate neutron irradiation (‘target’ conditions).

  10. Molecular dynamics simulation of temperature effects on deposition of Cu film on Si by magnetron sputtering

    Science.gov (United States)

    Zhu, Guo; Sun, Jiangping; Zhang, Libin; Gan, Zhiyin

    2018-06-01

    The temperature effects on the growth of Cu thin film on Si (0 0 1) in the context of magnetron sputtering deposition were systematically studied using molecular dynamics (MD) method. To improve the comparability of simulation results at varying temperatures, the initial status data of incident Cu atoms used in all simulations were read from an identical file via LAMMPS-Python interface. In particular, crystalline microstructure, interface mixing and internal stress of Cu thin film deposited at different temperatures were investigated in detail. With raising the substrate temperature, the interspecies mixed volume and the proportion of face-centered cubic (fcc) structure in the deposited film both increased, while the internal compressive stress decreased. It was found that the fcc structure in the deposited Cu thin films was 〈1 1 1〉 oriented, which was reasonably explained by surface energy minimization and the selectivity of bombardment energy to the crystalline planes. The quantified analysis of interface mixing revealed that the diffusion of Cu atoms dominated the interface mixing, and the injection of incident Cu atoms resulted in the densification of phase near the film-substrate interface. More important, the distribution of atomic stress indicated that the compressive stress was mainly originated from the film-substrate interface, which might be attributed to the densification of interfacial phase at the initial stage of film deposition.

  11. Molecular-dynamics method for the simulation of bulk-solid interfaces at high temperatures

    International Nuclear Information System (INIS)

    Lutsko, J.F.; Wolf, D.; Yip, S.; Phillpot, S.R.; Nguyen, T.

    1988-01-01

    A new method for the molecular-dynamics simulation of bulk planar interfaces at high temperatures is presented. The method uses the basic Parrinello-Rahman (constant-stress) scheme, modified for the application to inhomogeneous systems. Since our computational cell contains only one interface with two-dimensional (2D) periodic border conditions, we are able to study isolated interfaces all the way up to melting. The interaction between boundaries which may lead to their annihilation at higher temperatures, which is a problem when 3D periodic borders are applied, is thus avoided. As an application, the method is used to study the stability of a grain boundary at high temperatures. Observations on a possible connection between grain-boundary migration and ''premelting'' are discussed

  12. Improvement of surface planarity measurements by temperature correction and structural simulations

    Energy Technology Data Exchange (ETDEWEB)

    Herrmann, Maximilian; Biebel, Otmar; Bortfeldt, Jonathan; Flierl, Bernhard; Hertenberger, Ralf; Loesel, Philipp; Mueller, Ralph [LMU Muenchen (Germany); Zibell, Andre [JMU Wuerzburg (Germany)

    2016-07-01

    Novel micro pattern gaseous detectors, like Micromegas, for particle physics experiments require precise flat active layers of 2-3 m{sup 2} in size. A construction procedure developed at LMU for 2 m{sup 2} sized Micromegas achieves surface planarities with a RMS below 30 μm. The measurements were performed using a laser distance sensor attached to a coordinate measurement machine. Studies were made to investigate the influence of temperature variations on these measurements. The temperature is monitored by several sensors. We present results containing corrections of the measurements in respect to temperature changes. In addition simulations with the FEM program ANSYS are compared to measured detector panel deformations introduced by forces, in order to study their effect on the surface planarity.

  13. Power-feedwater temperature operating domain for Sbwr applying Monte Carlo simulation

    Energy Technology Data Exchange (ETDEWEB)

    Aguilar M, L. A.; Quezada G, S.; Espinosa M, E. G.; Vazquez R, A.; Varela H, J. R.; Cazares R, R. I.; Espinosa P, G., E-mail: sequega@gmail.com [Universidad Autonoma Metropolitana, Unidad Iztapalapa, San Rafael Atlixco No. 186, Col. Vicentina, 09340 Mexico D. F. (Mexico)

    2014-10-15

    In this work the analyses of the feedwater temperature effects on reactor power in a simplified boiling water reactor (Sbwr) applying a methodology based on Monte Carlo simulation is presented. The Monte Carlo methodology was applied systematically to establish operating domain, due that the Sbwr are not yet in operation, the analysis of the nuclear and thermal-hydraulic processes must rely on numerical modeling, with the purpose of developing or confirming the design basis and qualifying the existing or new computer codes to enable reliable analyses. The results show that the reactor power is inversely proportional to the temperature of the feedwater, reactor power changes at 8% when the feed water temperature changes in 8%. (Author)

  14. Simulating the room-temperature dynamic motion of a ferromagnetic vortex in a bistable potential

    Science.gov (United States)

    Haber, E.; Badea, R.; Berezovsky, J.

    2018-05-01

    The ability to precisely and reliably control the dynamics of ferromagnetic (FM) vortices could lead to novel nonvolatile memory devices and logic gates. Intrinsic and fabricated defects in the FM material can pin vortices and complicate the dynamics. Here, we simulated switching a vortex between bistable pinning sites using magnetic field pulses. The dynamic motion was modeled with the Thiele equation for a massless, rigid vortex subject to room-temperature thermal noise. The dynamics were explored both when the system was at zero temperature and at room-temperature. The probability of switching for different pulses was calculated, and the major features are explained using the basins of attraction map of the two pinning sites.

  15. Power-feedwater temperature operating domain for Sbwr applying Monte Carlo simulation

    International Nuclear Information System (INIS)

    Aguilar M, L. A.; Quezada G, S.; Espinosa M, E. G.; Vazquez R, A.; Varela H, J. R.; Cazares R, R. I.; Espinosa P, G.

    2014-10-01

    In this work the analyses of the feedwater temperature effects on reactor power in a simplified boiling water reactor (Sbwr) applying a methodology based on Monte Carlo simulation is presented. The Monte Carlo methodology was applied systematically to establish operating domain, due that the Sbwr are not yet in operation, the analysis of the nuclear and thermal-hydraulic processes must rely on numerical modeling, with the purpose of developing or confirming the design basis and qualifying the existing or new computer codes to enable reliable analyses. The results show that the reactor power is inversely proportional to the temperature of the feedwater, reactor power changes at 8% when the feed water temperature changes in 8%. (Author)

  16. Branches of Triangulated Origami Near the Unfolded State

    Directory of Open Access Journals (Sweden)

    Bryan Gin-ge Chen

    2018-02-01

    Full Text Available Origami structures are characterized by a network of folds and vertices joining unbendable plates. For applications to mechanical design and self-folding structures, it is essential to understand the interplay between the set of folds in the unfolded origami and the possible 3D folded configurations. When deforming a structure that has been folded, one can often linearize the geometric constraints, but the degeneracy of the unfolded state makes a linear approach impossible there. We derive a theory for the second-order infinitesimal rigidity of an initially unfolded triangulated origami structure and use it to study the set of nearly unfolded configurations of origami with four boundary vertices. We find that locally, this set consists of a number of distinct “branches” which intersect at the unfolded state, and that the number of these branches is exponential in the number of vertices. We find numerical and analytical evidence that suggests that the branches are characterized by choosing each internal vertex to either “pop up” or “pop down.” The large number of pathways along which one can fold an initially unfolded origami structure strongly indicates that a generic structure is likely to become trapped in a “misfolded” state. Thus, new techniques for creating self-folding origami are likely necessary; controlling the popping state of the vertices may be one possibility.

  17. Branches of Triangulated Origami Near the Unfolded State

    Science.gov (United States)

    Chen, Bryan Gin-ge; Santangelo, Christian D.

    2018-01-01

    Origami structures are characterized by a network of folds and vertices joining unbendable plates. For applications to mechanical design and self-folding structures, it is essential to understand the interplay between the set of folds in the unfolded origami and the possible 3D folded configurations. When deforming a structure that has been folded, one can often linearize the geometric constraints, but the degeneracy of the unfolded state makes a linear approach impossible there. We derive a theory for the second-order infinitesimal rigidity of an initially unfolded triangulated origami structure and use it to study the set of nearly unfolded configurations of origami with four boundary vertices. We find that locally, this set consists of a number of distinct "branches" which intersect at the unfolded state, and that the number of these branches is exponential in the number of vertices. We find numerical and analytical evidence that suggests that the branches are characterized by choosing each internal vertex to either "pop up" or "pop down." The large number of pathways along which one can fold an initially unfolded origami structure strongly indicates that a generic structure is likely to become trapped in a "misfolded" state. Thus, new techniques for creating self-folding origami are likely necessary; controlling the popping state of the vertices may be one possibility.

  18. OPERATOR NORM INEQUALITIES BETWEEN TENSOR UNFOLDINGS ON THE PARTITION LATTICE.

    Science.gov (United States)

    Wang, Miaoyan; Duc, Khanh Dao; Fischer, Jonathan; Song, Yun S

    2017-05-01

    Interest in higher-order tensors has recently surged in data-intensive fields, with a wide range of applications including image processing, blind source separation, community detection, and feature extraction. A common paradigm in tensor-related algorithms advocates unfolding (or flattening) the tensor into a matrix and applying classical methods developed for matrices. Despite the popularity of such techniques, how the functional properties of a tensor changes upon unfolding is currently not well understood. In contrast to the body of existing work which has focused almost exclusively on matricizations, we here consider all possible unfoldings of an order- k tensor, which are in one-to-one correspondence with the set of partitions of {1, …, k }. We derive general inequalities between the l p -norms of arbitrary unfoldings defined on the partition lattice. In particular, we demonstrate how the spectral norm ( p = 2) of a tensor is bounded by that of its unfoldings, and obtain an improved upper bound on the ratio of the Frobenius norm to the spectral norm of an arbitrary tensor. For specially-structured tensors satisfying a generalized definition of orthogonal decomposability, we prove that the spectral norm remains invariant under specific subsets of unfolding operations.

  19. Modeling and simulation of high-temperature polymer electrolyte fuel cells; Modellierung und Simulation von Hochtemperatur-Polymerelektrolyt-Brennstoffzellen

    Energy Technology Data Exchange (ETDEWEB)

    Kvesic, Mirko

    2012-07-01

    Fuel cells are electrochemical energy converters that convert chemical energy of constantly fed reactants directly into electricity. The most commonly used fuel gas in this respect is hydrogen, which is either produced in pure form by electrolysis, for example, or as a hydrogen-rich gas mixture (reformate gas), produced by reforming diesel or kerosene e.g. However, a disadvantage of reformate gas is that it contains additional carbon monoxide (CO), which leads to catalyst poisoning in the fuel cell. Since higher operating temperatures also lead to a higher CO tolerance, the use of high-temperature Polymer-Electrolyte-Fuel-Cells (HT-PEFCs) is particularly suitable for reformate operation. The aim of the presented work is the modeling and CFD-simulation of HT-PEFC stacks with the intention of gaining a better understanding of multi-physical processes in the stack operation as well as the optimization and analysis of existing stack designs. The geometric modeling used is based on the Porous Volume Model, which significantly reduces the required number of computing elements. Furthermore, the electrochemical models for hydrogen / air and reformate / air operation, which were taking the CO poisoning effects into account, are developed in this work and implemented in the software ANSYS / Fluent. The resulting simulations indicated the optimal flow configuration for the stack operation in terms of the homogeneous current density distribution, which has a positive effect on the stack aging. Thus, the current densities showed a strong homogeneity regarding the stack configuration anode / cathode in counter-flow and anode / cooling in co-flow. The influence of cooling strategies was examined for the stack performance in a similar way. In the following, the local temperature distribution as well as temperature peaks within the stack could be predicted and validated with experimental measurements. Further on, the model scalability and thus the general validity of the developed

  20. Thermodynamics of low-temperature phyllosilicates: from a macroscopic perspective towards achieving atomistic simulation

    International Nuclear Information System (INIS)

    Dubacq, B.

    2008-12-01

    suggest several improvements to these methods. We used atomistic simulation to calculate the mixing enthalpy along two solid solutions binaries of interest in low-temperature petrology. Results are in agreement with observations in natural systems and confirm the importance of hydration in clay minerals stability. (author)

  1. The unfolding effects of transfer functions and processing of the pulse height distributions

    Directory of Open Access Journals (Sweden)

    Avdić Senada

    2010-01-01

    Full Text Available This paper deals with the improvements of the linear artificial neural network unfolding approach aimed at accurately determining the incident neutron spectrum. The effects of the transfer functions and pre-processing of the simulated pulse height distributions from liquid scintillation detectors on the artificial neural networks performance have been studied. A better energy resolution and higher reliability of the linear artificial neural network technique have been achieved after implementation of the results of this study. The optimized structure of the network was used to unfold both monoenergetic and continuous neutron energy spectra, such as the spectra of 252Cf and 241Am-Be sources, traditionally used in the nuclear safeguards experiments. We have demonstrated that the artificial neural network energy resolution of 0.1 MeV is comparable with the one obtained by the reference maximum likelihood expectation-maximization method which was implemented by using the one step late algorithm. Although the maximum likelihood algorithm provides the unfolded results of higher accuracy, especially for continuous neutron sources, the artificial neural network approach with the improved performances is more suitable for fast and robust determination of the neutron spectra with sufficient accuracy.

  2. Unfolding and smoothing applied to the quality enhancement of neutron tomographic images

    International Nuclear Information System (INIS)

    Almeida, Gevaldo L. de; Silvani, Maria I.; Lopes, Ricardo T.

    2008-01-01

    Resolution and contrast are the major parameters defining the quality of a computer-aided tomographic image. These parameters depend upon several features of the image acquisition system, such as detector resolution, geometrical arrangement of the source-object-detector, beam divergence, source strength, detector efficiency and counting time. Roughly, the detector finite resolution is the main source of systematic errors affecting the separation power of the image acquisition system, while the electronic noise and statistical fluctuation are responsible for the data dispersion, which spoils the contrast. An algorithm has been developed in this work aiming at the improvement of the image quality through the minimization of both types of errors. The systematic ones are reduced by a mathematical unfolding of the position spectra - used as projections to reconstruct the 2D-images - using the Line Spread Function - LSF of the neutron tomographic system. The principle behind this technique is that every single channel contains information about all channels of the spectrum, but it is concealed due to the automatic integration carried out by the detector. Therefore, knowing the shape of this curve, it is possible to retrieve the original spectra. These spectra are unfortunately corrupted by the unavoidable statistical fluctuation, and by oscillations arising from the unfolding process, which strongly affects the quality of the final unfolded image. In order to reduce this impact, the spectra have been filtered by a Fourier transform technique or smoothed with a least square fitting procedure. The algorithm has been applied to spectra of some test-bodies generated by an earlier developed tomographic simulator, which reproduces the spectra furnished by a thermal neutron tomographic system employing a position sensitive detector. The obtained results have shown that the unfolded spectra produce final images capable to resolve features otherwise not achievable with the

  3. OGCM Simulations of Equatorial Pacific Current and Temperature to ERS-1, FSU and NMC Surface Winds and to Assimilation of Subsurface Temperature Data

    Science.gov (United States)

    Halpern, David

    1995-01-01

    The relative accuracies of three surface wind data products for the tropical Pacific Ocean during April 1992 to March 1994 were examined by analyzing temperature and current fields along the equator, which were simulated with an ocean general circulation model. Simulations were made with and without assimilation of surface and subsurface temperature data. Simulated currents were compared with observations at three sites (170oW, 140oW, 110oW) at the equator. Model-generated currents and temperatures indicated that the ERS-1 westward wind speeds were low compared to the FSU and NMC winds. With data assimilation, the agreement between simulated and observed currents was highest at 170oW and lowest at 110oW.

  4. Effects of temperature in binary-collision simulations of high-energy displacement cascades

    International Nuclear Information System (INIS)

    Heinisch, H.L.

    1981-10-01

    Several hundred cascades ranging from 1 to 500 keV were generated using the binary collision code MARLOWE for primary knock-on atoms (PKAs) with randomly chosen directions in both a non-thermal copper lattice and one having atomic displacements representative of room temperature. To simulate the recombination occurring during localized quenching of the highly excited cascade region, an effective spontaneous recombination radius was applied to reduce the number of defect pairs to be consistent with values extracted from resistivity measurements at 4 0 K. At room temperature fewer widely separated pairs are produced, thus the recombination radius is smaller, however, the recombination radii were found to be independent of energy over the entire energy range investigated for both the cold and room temperature cases. The sizes and other features of the point defect distributions were determined as a function of energy. Differences between cold and room temperature cascade dimensions are small. The room temperature cascades tend to have a greater number of distinct damage regions per cascade, with about the same frequency of widely separated subcascades

  5. Time and temperature dependence of cascade induced defect production in in situ experiments and computer simulation

    International Nuclear Information System (INIS)

    Ishino, Shiori

    1993-01-01

    Understanding of the defect production and annihilation processes in a cascade is important in modelling of radiation damage for establishing irradiation correlation. In situ observation of heavy ion radiation damage has a great prospect in this respect. Time and temperature dependence of formation and annihilation of vacancy clusters in a cascade with a time resolution of 30 ms has been studied with a facility which comprises a heavy ion accelerator and an electron microscope. Formation and annihilation rates of defect clusters have been separately measured by this technique. The observed processes have been analysed by simple kinetic equations, taking into account the sink effect of surface and the defect clusters themselves together with the annihilation process due to thermal emission of vacancies from the defect clusters. Another tool to study time and temperature dependence of defect production in a cascade is computer simulation. Recent results of molecular dynamics calculations on the temperature dependence of cascade evolution are presented, including directional and temperature dependence of the lengths of replacement collision sequences, temperature dependence of the process to reach thermal equilibrium and so on. These results are discussed under general time frame of radiation damage evolution covering from 10 -15 to 10 9 s, and several important issues for the general understanding have been identified. (orig.)

  6. Numerical simulations and analyses of temperature control loop heat pipe for space CCD camera

    Science.gov (United States)

    Meng, Qingliang; Yang, Tao; Li, Chunlin

    2016-10-01

    As one of the key units of space CCD camera, the temperature range and stability of CCD components affect the image's indexes. Reasonable thermal design and robust thermal control devices are needed. One kind of temperature control loop heat pipe (TCLHP) is designed, which highly meets the thermal control requirements of CCD components. In order to study the dynamic behaviors of heat and mass transfer of TCLHP, particularly in the orbital flight case, a transient numerical model is developed by using the well-established empirical correlations for flow models within three dimensional thermal modeling. The temperature control principle and details of mathematical model are presented. The model is used to study operating state, flow and heat characteristics based upon the analyses of variations of temperature, pressure and quality under different operating modes and external heat flux variations. The results indicate that TCLHP can satisfy the thermal control requirements of CCD components well, and always ensure good temperature stability and uniformity. By comparison between flight data and simulated results, it is found that the model is to be accurate to within 1°C. The model can be better used for predicting and understanding the transient performance of TCLHP.

  7. Time, stress, and temperature-dependent deformation in nanostructured copper: Stress relaxation tests and simulations

    International Nuclear Information System (INIS)

    Yang, Xu-Sheng; Wang, Yun-Jiang; Wang, Guo-Yong; Zhai, Hui-Ru; Dai, L.H.; Zhang, Tong-Yi

    2016-01-01

    In the present work, stress relaxation tests, high-resolution transmission electron microscopy (HRTEM), and molecular dynamics (MD) simulations were conducted on coarse-grained (cg), nanograined (ng), and nanotwinned (nt) copper at temperatures of 22 °C (RT), 30 °C, 40 °C, 50 °C, and 75 °C. The comprehensive investigations provide sufficient information for the building-up of a formula to describe the time, stress, and temperature-dependent deformation and clarify the relationship among the strain rate sensitivity parameter, stress exponent, and activation volume. The typically experimental curves of logarithmic plastic strain rate versus stress exhibited a three staged relaxation process from a linear high stress relaxation region to a subsequent nonlinear stress relaxation region and finally to a linear low stress relaxation region, which only showed-up at the test temperatures higher than 22 °C, 22 °C, and 30 °C, respectively, in the tested cg-, ng-, and nt-Cu specimens. The values of stress exponent, stress-independent activation energy, and activation volume were determined from the experimental data in the two linear regions. The determined activation parameters, HRTEM images, and MD simulations consistently suggest that dislocation-mediated plastic deformation is predominant in all tested cg-, ng-, and nt-Cu specimens in the initial linear high stress relaxation region at the five relaxation temperatures, whereas in the linear low stress relaxation region, the grain boundary (GB) diffusion-associated deformation is dominant in the ng- and cg-Cu specimens, while twin boundary (TB) migration, i.e., twinning and detwinning with parallel partial dislocations, governs the time, stress, and temperature-dependent deformation in the nt-Cu specimens.

  8. A PC-based high temperature gas reactor simulator for Indonesian conceptual HTR reactor basic training

    Science.gov (United States)

    Syarip; Po, L. C. C.

    2018-05-01

    In planning for nuclear power plant construction in Indonesia, helium cooled high temperature reactor (HTR) is favorable for not relying upon water supply that might be interrupted by earthquake. In order to train its personnel, BATAN has cooperated with Micro-Simulation Technology of USA to develop a 200 MWt PC-based simulation model PCTRAN/HTR. It operates in Win10 environment with graphic user interface (GUI). Normal operation of startup, power maneuvering, shutdown and accidents including pipe breaks and complete loss of AC power have been conducted. A sample case of safety analysis simulation to demonstrate the inherent safety features of HTR was done for helium pipe break malfunction scenario. The analysis was done for the variation of primary coolant pipe break i.e. from 0,1% - 0,5 % and 1% - 10 % helium gas leakages, while the reactor was operated at the maximum constant power of 10 MWt. The result shows that the highest temperature of HTR fuel centerline and coolant were 1150 °C and 1296 °C respectively. With 10 kg/s of helium flow in the reactor core, the thermal power will back to the startup position after 1287 s of helium pipe break malfunction.

  9. Comprehensive device Simulation modeling of heavily irradiated silicon detectors at cryogenic temperatures

    CERN Document Server

    Moscatelli, F; MacEvoy, B; Hall, G; Passeri, D; Petasecca, M; Pignatel, Giogrio Umberto

    2004-01-01

    Radiation hardness is a critical design concern for present and future silicon detectors in high energy physics. Tracking systems at the CERN Large Hadron Collider (LHC) are expected to operate for ten years and to receive fast hadron fluences equivalent to 10/sup 15/cm /sup -2/ 1-MeV neutrons. Recently, low temperature operating conditions have been suggested as a means of suppressing the negative effects of radiation damage on detector charge collection properties. To investigate this effect, simulations have been carried out using the ISE-TCAD DESSIS device simulator. The so-called "three-level model" has been used. A comprehensive analysis of the influence of the V/sub 2/, C/sub i/O/sub i/ and V/sub 2/O capture cross sections on the effective doping concentration (N/sub eff/) as a function of temperature and fluence has been carried out. The capture cross sections have been varied in the range 10/sup -18/-10/sup -12/ cm/sup 2/. The simulated results are compared with charge collection spectra obtained wit...

  10. Simulated Effects of Soil Temperature and Salinity on Capacitance Sensor Measurements

    Directory of Open Access Journals (Sweden)

    Timothy R. Green

    2007-04-01

    Full Text Available Dielectric measurement techniques are used widely for estimation of water contentin environmental media. However, factors such as temperature and salinity affecting thereadings require further quantitative investigation and explanation. Theoretical sensitivities ofcapacitance sensors to liquid salinity and temperature of porous media were derived andcomputed using a revised electrical circuit analogue model in conjunction with a dielectricmixing model and a finite element model of Maxwell’s equation to compute electrical fielddistributions. The mixing model estimates the bulk effective complex permittivities of solid-water-air media. The real part of the permittivity values were used in electric field simulations,from which different components of capacitance were calculated via numerical integration forinput to the electrical circuit analogue. Circuit resistances representing the dielectric losses werecalculated from the complex permittivity of the bulk soil and from the modeled fields. Resonantfrequencies from the circuit analogue were used to update frequency-dependent variables in aniterative manner. Simulated resonant frequencies of the capacitance sensor display sensitivitiesto both temperature and salinity. The gradients in normalized frequency with temperatureranged from negative to positive values as salinity increased from 0 to 10 g L-1. The modeldevelopment and analyses improved our understanding of processes affecting the temperatureand salinity sensitivities of capacitance sensors in general. This study provides a foundation forfurther work on inference of soil water content under field conditions.

  11. Molecular Dynamics Simulations of Liquid Phosphorus at High Temperature and Pressure

    International Nuclear Information System (INIS)

    Wu Yanning; Zhao Gang; Liu Changsong; Zhu Zhengang

    2008-01-01

    By performing ab initio molecular dynamics simulations, we have investigated the microstructure, dynamical and electronic properties of liquid phosphorus (P) under high temperature and pressure. In our simulations, the calculated coordination number (CN) changes discontinuously with density, and seems to increase rapidly after liquid P is compressed to 2.5 g/cm 3 . Under compression, liquid P shows the first-order liquid-liquid phase transition from the molecular liquid composed of the tetrahedral P 4 molecules to complex polymeric form with three-dimensional network structure, accompanied by the nonmetal to metal transition of the electronic structure. The order parameters Q 6 and Q 4 are sensitive to the microstructural change of liquid P. By calculating diffusion coefficients, we show the dynamical anomaly of liquid P by compression. At lower temperatures, a maximum exists at the diffusion coefficients as a function of density; at higher temperatures, the anomalous behavior is weakened. The excess entropy shows the same phenomena as the diffusion coefficients. By analysis of the angle distribution functions and angular limited triplet correlation functions, we can clearly find that the Peierls distortion in polymeric form of liquid P is reduced by further compression

  12. Standard test method for determining liquidus temperature of immobilized waste glasses and simulated waste glasses

    CERN Document Server

    American Society for Testing and Materials. Philadelphia

    2011-01-01

    1.1 These practices cover procedures for determining the liquidus temperature (TL) of nuclear waste, mixed nuclear waste, simulated nuclear waste, or hazardous waste glass in the temperature range from 600°C to 1600°C. This method differs from Practice C829 in that it employs additional methods to determine TL. TL is useful in waste glass plant operation, glass formulation, and melter design to determine the minimum temperature that must be maintained in a waste glass melt to make sure that crystallization does not occur or is below a particular constraint, for example, 1 volume % crystallinity or T1%. As of now, many institutions studying waste and simulated waste vitrification are not in agreement regarding this constraint (1). 1.2 Three methods are included, differing in (1) the type of equipment available to the analyst (that is, type of furnace and characterization equipment), (2) the quantity of glass available to the analyst, (3) the precision and accuracy desired for the measurement, and (4) candi...

  13. Two-dimensional Nonlinear Simulations of Temperature-anisotropy Instabilities with a Proton-alpha Drift

    Science.gov (United States)

    Markovskii, S. A.; Chandran, Benjamin D. G.; Vasquez, Bernard J.

    2018-04-01

    We present two-dimensional hybrid simulations of proton-cyclotron and mirror instabilities in a proton-alpha plasma with particle-in-cell ions and a neutralizing electron fluid. The instabilities are driven by the protons with temperature perpendicular to the background magnetic field larger than the parallel temperature. The alpha particles with initially isotropic temperature have a nonzero drift speed with respect to the protons. The minor ions are known to influence the relative effect of the proton-cyclotron and mirror instabilities. In this paper, we show that the mirror mode can dominate the power spectrum at the nonlinear stage even if its linear growth rate is significantly lower than that of the proton-cyclotron mode. The proton-cyclotron instability combined with the alpha-proton drift is a possible cause of the nonzero magnetic helicity observed in the solar wind for fluctuations propagating nearly parallel to the magnetic field. Our simulations generally confirm this concept but reveal a complex helicity spectrum that is not anticipated from the linear theory of the instability.

  14. Biochar Preparation from Simulated Municipal Solid Waste Employing Low Temperature Carbonization Process

    Science.gov (United States)

    Areeprasert, C.; Leelachaikul, P.; Jangkobpattana, G.; Phumprasop, K.; Kiattiwat, T.

    2018-02-01

    This paper presents an investigation on carbonization process of simulated municipal solid waste (MSW). Simulated MSW consists of a representative of food residue (68%), plastic waste (20%), paper (8%), and textile (4%). Laboratory-scale carbonization was performed in this study using a vertical-type pyrolyzer varying carbonization temperature (300, 350, 400, and 450 °C) and heating rate (5, 10, 15, and 20 °C/min). Appearance of the biochar product was in black and the volume was significantly reduced. Low carbonization temperature (300 °C) might not completely decompose plastic materials in MSW. Results showed that the carbonization at the temperature of 400 °C with the heating rate of 5 °C/min was the optimal condition. The yield of biochar from the optimal process was 50.6% with the heating value of 26.85 MJ/kg. Energy input of the process was attributed to water evaporation and the decomposition of plastics and paper. Energy output of the process was highest at the optimal condition. Energy output and input ratio was around 1.3-1.7 showing the feasibility of the carbonization process in all heating rate condition.

  15. Rotating structures in low temperature magnetized plasmas - Insight from particle simulations

    Directory of Open Access Journals (Sweden)

    Jean-Pierre eBoeuf

    2014-12-01

    Full Text Available The EXB configuration of various low temperature plasma devices is often responsible for the formation of rotating structures and instabilities leading to anomalous electron transport across the magnetic field. In these devices, electrons are strongly magnetized while ions are weakly or not magnetized and this leads to specific physical phenomena that are not present in fusion plasmas where both electrons and ions are strongly magnetized. In this paper we describe basic phenomena involving rotating plasma structures in simple configurations of low temperature EXB plasma devices on the basis of PIC-MCC (Particle-In-Cell Monte Carlo Collisions simulations. We focus on three examples: rotating electron vortices and rotating spokes in cylindrical magnetrons, and azimuthal electron-cyclotron drift instability in Hall thrusters. The simulations are not intended to give definite answers to the many physics issues related to low temperature EXB plasma devices but are used to illustrate and discuss some of the basic questions that need further studies.

  16. Impact of Vegetation Cover Fraction Parameterization schemes on Land Surface Temperature Simulation in the Tibetan Plateau

    Science.gov (United States)

    Lv, M.; Li, C.; Lu, H.; Yang, K.; Chen, Y.

    2017-12-01

    The parameterization of vegetation cover fraction (VCF) is an important component of land surface models. This paper investigates the impacts of three VCF parameterization schemes on land surface temperature (LST) simulation by the Common Land Model (CoLM) in the Tibetan Plateau (TP). The first scheme is a simple land cover (LC) based method; the second one is based on remote sensing observation (hereafter named as RNVCF) , in which multi-year climatology VCFs is derived from Moderate-resolution Imaging Spectroradiometer (MODIS) NDVI (Normalized Difference Vegetation Index); the third VCF parameterization scheme derives VCF from the LAI simulated by LSM and clump index at every model time step (hereafter named as SMVCF). Simulated land surface temperature(LST) and soil temperature by CoLM with three VCF parameterization schemes were evaluated by using satellite LST observation and in situ soil temperature observation, respectively, during the period of 2010 to 2013. The comparison against MODIS Aqua LST indicates that (1) CTL produces large biases for both four seasons in early afternoon (about 13:30, local solar time), while the mean bias in spring reach to 12.14K; (2) RNVCF and SMVCF reduce the mean bias significantly, especially in spring as such reduce is about 6.5K. Surface soil temperature observed at 5 cm depth from three soil moisture and temperature monitoring networks is also employed to assess the skill of three VCF schemes. The three networks, crossing TP from West to East, have different climate and vegetation conditions. In the Ngari network, located in the Western TP with an arid climate, there are not obvious differences among three schemes. In Naqu network, located in central TP with a semi-arid climate condition, CTL shows a severe overestimates (12.1 K), but such overestimations can be reduced by 79% by RNVCF and 87% by SMVCF. In the third humid network (Maqu in eastern TP), CoLM performs similar to Naqu. However, at both Naqu and Maqu networks

  17. Focal Laser Ablation of Prostate Cancer: Numerical Simulation of Temperature and Damage Distribution

    Directory of Open Access Journals (Sweden)

    Nevoux Pierre

    2011-06-01

    Full Text Available Abstract Background The use of minimally invasive ablative techniques in the management of patients with low grade and localized prostate tumours could represent a treatment option between active surveillance and radical therapy. Focal laser ablation (FLA could be one of these treatment modalities. Dosimetry planning and conformation of the treated area to the tumor remain major issues, especially when, several fibers are required. An effective method to perform pre-treatment planning of this therapy is computer simulation. In this study we present an in vivo validation of a mathematical model. Methods The simulation model is based on finite elements method (FEM to solve the bio-heat and the thermal damage equations. Laser irradiation was performed with a 980 nm laser diode system (5 W, 75 s. Light was transmitted using a cylindrical diffusing fiber inserted inside a preclinical animal prostate cancer model induced in Copenhagen rats. Non-enhanced T2-weighted and dynamic gadolinium-enhanced T1-weighted MR imaging examinations were performed at baseline and 48 hours after the procedure. The model was validated by comparing the simulated necrosis volume to the results obtained in vivo on (MRI and by histological analysis. 3 iso-damage temperatures were considered 43° C, 45° C and 50° C. Results The mean volume of the tissue necrosis, estimated from the histological analyses was 0.974 ± 0.059 cc and 0.98 ± 0.052 cc on the 48 h MR images. For the simulation model, volumes were: 1.38 cc when T = 43° C, 1.1 cc for T = 45°C and 0.99 cc when T = 50 C°. Conclusions In this study, a clear correlation was established between simulation and in vivo experiments of FLA for prostate cancer. Simulation is a promising planning technique for this therapy. It needs further more evaluation to allow to FLA to become a widely applied surgical method.

  18. Application of assembly module to high-temperature gas-cooled reactor full-scope simulation system

    International Nuclear Information System (INIS)

    Li Sifeng; Li Fu; Ma Yuanle; Shi Lei

    2007-01-01

    According to the circumstances that exist in the reactor full-scope simulators development as long development cycle, very difficult upgrade and narrow range of applicability, a kind of new model was developed based on assembly module which root in Linux kernel and successfully applied to the design of high-temperature gas-cooled reactor full-scope simulator system. The simulation results are coincident with the experimental ones, and it indicates that the new model based on assembly module is feasible to design of high-temperature gas cooled reactor simulation system. (authors)

  19. SIMULATION TOOL OF VELOCITY AND TEMPERATURE PROFILES IN THE ACCELERATED COOLING PROCESS OF HEAVY PLATES

    Directory of Open Access Journals (Sweden)

    Antônio Adel dos Santos

    2014-10-01

    Full Text Available The aim of this paper was to develop and apply mathematical models for determining the velocity and temperature profiles of heavy plates processed by accelerated cooling at Usiminas’ Plate Mill in Ipatinga. The development was based on the mathematical/numerical representation of physical phenomena occurring in the processing line. Production data from 3334 plates processed in the Plate Mill were used for validating the models. A user-friendly simulation tool was developed within the Visual Basic framework, taking into account all steel grades produced, the configuration parameters of the production line and these models. With the aid of this tool the thermal profile through the plate thickness for any steel grade and dimensions can be generated, which allows the tuning of online process control models. The simulation tool has been very useful for the development of new steel grades, since the process variables can be related to the thermal profile, which affects the mechanical properties of the steels.

  20. Design and simulation of resistive SOI CMOS micro-heaters for high temperature gas sensors

    International Nuclear Information System (INIS)

    Iwaki, T; Covington, J A; Udrea, F; Ali, S Z; Guha, P K; Gardner, J W

    2005-01-01

    This paper describes the design of doped single crystal silicon (SCS) microhotplates for gas sensors. Resistive heaters are formed by an n+/p+ implantation into a Silicon-On-Insulator (SOI) wafer with a post-CMOS deep reactive ion etch to remove the silicon substrate. Hence they are fully compatible with CMOS technologies and allows for the integration of associated drive/detection circuitry. 2D electro-thermal models have been constructed and the results of numerical simulations using FEMLAB[reg] are given. Simulations show these micro-hotplates can operate at temperatures of 500 deg. C with a drive voltage of only 5 V and a power consumption of less than 100 mW

  1. Numerical Simulation on Smoke Spread and Temperature Distribution in a Corn Starch Explosion

    Science.gov (United States)

    Lin, CherngShing; Hsu, JuiPei

    2018-01-01

    It is discovered from dust explosion accidents in recent years that deep causes of the accidents lies in insufficient cognition of dust explosion danger, and no understanding on danger and information of the dust explosion. In the study, Fire Dynamics Simulator (FDS) evaluation tool is used aiming at Taiwan Formosa Fun Coast explosion accidents. The calculator is used for rebuilding the explosion situation. The factors affecting casualties under explosion are studied. The injured personnel participating in the party are evaluated according to smoke diffusion and temperature distribution for numerical simulation results. Some problems noted in the fire disaster after actual explosion are proposed, rational site analysis is given, thereby reducing dust explosion risk grade.

  2. An Updated Geophysical Model for AMSR-E and SSMIS Brightness Temperature Simulations over Oceans

    Directory of Open Access Journals (Sweden)

    Elizaveta Zabolotskikh

    2014-03-01

    Full Text Available In this study, we considered the geophysical model for microwave brightness temperature (BT simulation for the Atmosphere-Ocean System under non-precipitating conditions. The model is presented as a combination of atmospheric absorption and ocean emission models. We validated this model for two satellite instruments—for Advanced Microwave Sounding Radiometer-Earth Observing System (AMSR-E onboard Aqua satellite and for Special Sensor Microwave Imager/Sounder (SSMIS onboard F16 satellite of Defense Meteorological Satellite Program (DMSP series. We compared simulated BT values with satellite BT measurements for different combinations of various water vapor and oxygen absorption models and wind induced ocean emission models. A dataset of clear sky atmospheric and oceanic parameters, collocated in time and space with satellite measurements, was used for the comparison. We found the best model combination, providing the least root mean square error between calculations and measurements. A single combination of models ensured the best results for all considered radiometric channels. We also obtained the adjustments to simulated BT values, as averaged differences between the model simulations and satellite measurements. These adjustments can be used in any research based on modeling data for removing model/calibration inconsistencies. We demonstrated the application of the model by means of the development of the new algorithm for sea surface wind speed retrieval from AMSR-E data.

  3. Energy spectra unfolding of fast neutron sources using the group method of data handling and decision tree algorithms

    Energy Technology Data Exchange (ETDEWEB)

    Hosseini, Seyed Abolfazl, E-mail: sahosseini@sharif.edu [Department of Energy Engineering, Sharif University of Technology, Tehran 8639-11365 (Iran, Islamic Republic of); Afrakoti, Iman Esmaili Paeen [Faculty of Engineering & Technology, University of Mazandaran, Pasdaran Street, P.O. Box: 416, Babolsar 47415 (Iran, Islamic Republic of)

    2017-04-11

    Accurate unfolding of the energy spectrum of a neutron source gives important information about unknown neutron sources. The obtained information is useful in many areas like nuclear safeguards, nuclear nonproliferation, and homeland security. In the present study, the energy spectrum of a poly-energetic fast neutron source is reconstructed using the developed computational codes based on the Group Method of Data Handling (GMDH) and Decision Tree (DT) algorithms. The neutron pulse height distribution (neutron response function) in the considered NE-213 liquid organic scintillator has been simulated using the developed MCNPX-ESUT computational code (MCNPX-Energy engineering of Sharif University of Technology). The developed computational codes based on the GMDH and DT algorithms use some data for training, testing and validation steps. In order to prepare the required data, 4000 randomly generated energy spectra distributed over 52 bins are used. The randomly generated energy spectra and the simulated neutron pulse height distributions by MCNPX-ESUT for each energy spectrum are used as the output and input data. Since there is no need to solve the inverse problem with an ill-conditioned response matrix, the unfolded energy spectrum has the highest accuracy. The {sup 241}Am-{sup 9}Be and {sup 252}Cf neutron sources are used in the validation step of the calculation. The unfolded energy spectra for the used fast neutron sources have an excellent agreement with the reference ones. Also, the accuracy of the unfolded energy spectra obtained using the GMDH is slightly better than those obtained from the DT. The results obtained in the present study have good accuracy in comparison with the previously published paper based on the logsig and tansig transfer functions. - Highlights: • The neutron pulse height distribution was simulated using MCNPX-ESUT. • The energy spectrum of the neutron source was unfolded using GMDH. • The energy spectrum of the neutron source was

  4. Numerical simulation of severe water ingress accidents in a modular high temperature gas cooled reactor

    International Nuclear Information System (INIS)

    Zhang Zuoyi; Scherer, W.

    1996-01-01

    This report analyzes reverse water ingress accidents in the SIEMENS 200 MW Modular Pebble-Bed High Temperature Gas Cooled Reactor (HTR-MODULE) under the assumption of no active safety protection systems in order to find the safety margins of the current HTR-MODULE design and to realize a catastrophe-free nuclear technology. A water, steam and helium multi-phase cavity model is developed and implemented in the DSNP simulation system. The DSNP system is then used to simulate the primary and secondary circuit of a HTR-MODULE power plant. Comparisons of the model with experiments and with TINTE calculations serve as validation of the simulation. The analysis of the primary circuit tries to answer the question how fast the water enters the reactor core. It was found that the maximum H 2 O concentration increase in the reactor core is smaller than 0.3 kg/(m 3 s). The liquid water vaporization in the steam generator and H 2 O transport from the steam generator to the reactor core reduce the ingress velocity of the H 2 O into the reactor core. In order to answer the question how much water enters the primary circuit, the full cavitation of the feed water pumps is analyzed. It is found that if the secondary circuit is depressurized enough, the feed water pumps will be inherently stopped by the full cavitation. This limits the water to be pumped from the deaerator to the steam generator. A comprehensive simulation of the MODUL-HTR power plant then shows that the H 2 O inventory in the primary circuit can be limited to about 3000 kg. The nuclear reactivity increase caused by the water ingress leads to a fast power excursion, which, however, is inherently counterbalanced by negative feedback effects. Concerning the integrity of the fuel elements, the safety relevant temperature limit of 1600 C was not reached in any case. (orig.) [de

  5. A Method for more specific Simulation of Operative Temperature in Thermal Analysis Programmes

    DEFF Research Database (Denmark)

    Christensen, Jørgen Erik

    2008-01-01

    and the relative air velocity. However, in many programs the model for calculating the mean radiant temperature has traditionally been based on the calculation of an area weighted mean value independently of the location in the room. In practice the location of the person in the room has a significant influence...... and inhomogeneous radiation plays an important role for the usability and functionality of the room. In order to calculate the mean radiant temperature as function of the person´s location in the room one needs to calculate the angular factor between the person and the surfaces. The angular factor between surfaces...... can easily be calculated; however the angular factor between a person and a surface cannot be found directly from a formula, but needs to be approximated in order to be used in computer simulations. The paper describes different kinds of validations that have been done to compare different models...

  6. Fluid simulation of tokamak ion temperature gradient turbulence with zonal flow closure model

    Energy Technology Data Exchange (ETDEWEB)

    Yamagishi, Osamu, E-mail: yamagisi@nifs.ac.jp; Sugama, Hideo [National Institute for Fusion Science, Toki, Gifu 509-5292 (Japan)

    2016-03-15

    Nonlinear fluid simulation of turbulence driven by ion temperature gradient modes in the tokamak fluxtube configuration is performed by combining two different closure models. One model is a gyrofluid model by Beer and Hammett [Phys. Plasmas 3, 4046 (1996)], and the other is a closure model to reproduce the kinetic zonal flow response [Sugama et al., Phys. Plasmas 14, 022502 (2007)]. By including the zonal flow closure, generation of zonal flows, significant reduction in energy transport, reproduction of the gyrokinetic transport level, and nonlinear upshift on the critical value of gradient scale length are observed.

  7. Finite temperature simulation studies of spin-flop magnetic random access memory devices

    International Nuclear Information System (INIS)

    Chui, S.T.; Chang, C.-R.

    2006-01-01

    Spin-flop structures are currently being developed for magnetic random access memory devices. We report simulation studies of this system. We found the switching involves an intermediate edge-pinned domain state, similar to that observed in the single layer case. This switching scenario is quite different from that based on the coherent rotation picture. A significant temperature dependence of the switching field is observed. Our result suggests that the interplane coupling and thus the switching field has to be above a finite threshold for the spin-flop switching to be better than conventional switching methods

  8. Fluid simulation of tokamak ion temperature gradient turbulence with zonal flow closure model

    Science.gov (United States)

    Yamagishi, Osamu; Sugama, Hideo

    2016-03-01

    Nonlinear fluid simulation of turbulence driven by ion temperature gradient modes in the tokamak fluxtube configuration is performed by combining two different closure models. One model is a gyrofluid model by Beer and Hammett [Phys. Plasmas 3, 4046 (1996)], and the other is a closure model to reproduce the kinetic zonal flow response [Sugama et al., Phys. Plasmas 14, 022502 (2007)]. By including the zonal flow closure, generation of zonal flows, significant reduction in energy transport, reproduction of the gyrokinetic transport level, and nonlinear upshift on the critical value of gradient scale length are observed.

  9. Direct numerical simulation of turbulent velocity-, pressure- and temperature-fields in channel flows

    International Nuclear Information System (INIS)

    Goetzbach, G.

    1977-10-01

    For the simulation of non stationary, three-dimensional, turbulent flow- and temperature-fields in channel flows with constant properties a method is presented which is based on a finite difference scheme of the complete conservation equations for mass, momentum and enthalpie. The fluxes of momentum and heat within the grid cells are described by sub-grid scale models. The sub-grid scale model for momentum introduced here is for the first time applicable to small Reynolds-numbers, rather coarse grids, and channels with space dependent roughness distributions. (orig.) [de

  10. High temperature corrosion under conditions simulating biomass firing: depth-resolved phase identification

    DEFF Research Database (Denmark)

    Okoro, Sunday Chukwudi; Montgomery, Melanie; Jappe Frandsen, Flemming

    2014-01-01

    ) were coated with KCl and is o-thermally exposed at 560 o C for 168 h under a flue gas corresponding to straw firing. Scanning Electron Microscopy (SEM), Energy Dispersive Spectroscopy (EDS), and X-ray Diffraction (XRD) characterization techniques were employed for comprehensive characterization......Both cross-sectional and plan view, ‘top-down’ characterization methods were employed , for a depth-resolved characterization of corrosion products resulting from high temperature corrosion under laboratory conditions simulating biomass firing. Samples of an austenitic stainless steel (TP 347H FG...... of the corrosion product. Results from this comprehensive characterization revealed more details on the morphology and composition of the corrosion product....

  11. The Fuel Accident Condition Simulator (FACS) furnace system for high temperature performance testing of VHTR fuel

    Energy Technology Data Exchange (ETDEWEB)

    Demkowicz, Paul A., E-mail: paul.demkowicz@inl.gov [Idaho National Laboratory, 2525 Fremont Avenue, MS 3860, Idaho Falls, ID 83415-3860 (United States); Laug, David V.; Scates, Dawn M.; Reber, Edward L.; Roybal, Lyle G.; Walter, John B.; Harp, Jason M. [Idaho National Laboratory, 2525 Fremont Avenue, MS 3860, Idaho Falls, ID 83415-3860 (United States); Morris, Robert N. [Oak Ridge National Laboratory, 1 Bethel Valley Road, Oak Ridge, TN 37831 (United States)

    2012-10-15

    Highlights: Black-Right-Pointing-Pointer A system has been developed for safety testing of irradiated coated particle fuel. Black-Right-Pointing-Pointer FACS system is designed to facilitate remote operation in a shielded hot cell. Black-Right-Pointing-Pointer System will measure release of fission gases and condensable fission products. Black-Right-Pointing-Pointer Fuel performance can be evaluated at temperatures as high as 2000 Degree-Sign C in flowing helium. - Abstract: The AGR-1 irradiation of TRISO-coated particle fuel specimens was recently completed and represents the most successful such irradiation in US history, reaching peak burnups of greater than 19% FIMA with zero failures out of 300,000 particles. An extensive post-irradiation examination (PIE) campaign will be conducted on the AGR-1 fuel in order to characterize the irradiated fuel properties, assess the in-pile fuel performance in terms of coating integrity and fission metals release, and determine the fission product retention behavior during high temperature safety testing. A new furnace system has been designed, built, and tested to perform high temperature accident tests. The Fuel Accident Condition Simulator furnace system is designed to heat fuel specimens at temperatures up to 2000 Degree-Sign C in helium while monitoring the release of volatile fission metals (e.g. Cs, Ag, Sr, and Eu), iodine, and fission gases (Kr, Xe). Fission gases released from the fuel to the sweep gas are monitored in real time using dual cryogenic traps fitted with high purity germanium detectors. Condensable fission products are collected on a plate attached to a water-cooled cold finger that can be exchanged periodically without interrupting the test. Analysis of fission products on the condensation plates involves dry gamma counting followed by chemical analysis of selected isotopes. This paper will describe design and operational details of the Fuel Accident Condition Simulator furnace system and the associated

  12. A new method to determine oxidative stability of vegetable fats and oils at simulated frying temperature

    Directory of Open Access Journals (Sweden)

    Gertz Christian

    2001-01-01

    Full Text Available A new procedure at simulated frying conditions in our laboratory was developed to monitor frying stability of fats and oils. Water-conditioned silica was prepared and added to the fresh vegetable oil, which was heated for two hours at 170°C. The oil stability at frying temperature was then evaluated by determining the amount of formed dimeric triglycerides The results obtained showed that the stability of the vegetable oils at frying temperature could not be explained by the fatty acid composition alone. Corn oil was observed to be more stable than soybean oil, and rapeseed oil was better than olive oil. It was also observed that crude, non-refined oils were found to have a better heat stability than refin-ed oils. To estimate the effectiveness of synthetic and naturally occurring antioxidants, namely various tocopherols, tocopherol acetate and phytosterol fractions, phenolic compounds like quercetin, oryzanol, ferulic acid, gallates, BHT, BHA and other compounds like ascorbic acid 6-palmitate and squalene were added to refined sunflower and rape seed oil, and their oxidative stability at elevated temperature (OSET values determined. Both linoleic and oleic rich oils gave comparable results for the activity of the various compounds. alpha-tocopherol, tocopherol esters and BHA had low effects on oil stability at frying temperature, while ascorbyl palmitate and some phytosterol fractions were found to have the most stabilizing activity under frying conditions.

  13. Characterization of ash melting behaviour at high temperatures under conditions simulating combustible solid waste gasification.

    Science.gov (United States)

    Niu, Miaomiao; Dong, Qing; Huang, Yaji; Jin, Baosheng; Wang, Hongyan; Gu, Haiming

    2018-05-01

    To achieve high-temperature gasification-melting of combustible solid waste, ash melting behaviour under conditions simulating high-temperature gasification were studied. Raw ash (RA) and gasified ash (GA) were prepared respectively by waste ashing and fluidized bed gasification. Results of microstructure and composition of the two-ash indicated that GA showed a more porous structure and higher content of alkali and alkali earth metals among metallic elements. Higher temperature promoted GA melting and could reach a complete flowing state at about 1250°C. The order of melting rate of GA under different atmospheres was reducing condition > inert condition > oxidizing condition, which might be related to different existing forms of iron during melting and different flux content with atmosphere. Compared to RA, GA showed lower melting activity at the same condition due to the existence of an unconverted carbon and hollow structure. The melting temperature for sufficient melting and separation of GA should be at least 1250°C in this work.

  14. Unfolding code for neutron spectrometry based on neural nets technology

    International Nuclear Information System (INIS)

    Ortiz R, J. M.; Vega C, H. R.

    2012-10-01

    The most delicate part of neutron spectrometry, is the unfolding process. The derivation of the spectral information is not simple because the unknown is not given directly as a result of the measurements. The drawbacks associated with traditional unfolding procedures have motivated the need of complementary approaches. Novel methods based on Artificial Neural Networks have been widely investigated. In this work, a neutron spectrum unfolding code based on neural nets technology is presented. This unfolding code called Neutron Spectrometry and Dosimetry by means of Artificial Neural Networks was designed in a graphical interface under LabVIEW programming environment. The core of the code is an embedded neural network architecture, previously optimized by the R obust Design of Artificial Neural Networks Methodology . The main features of the code are: is easy to use, friendly and intuitive to the user. This code was designed for a Bonner Sphere System based on a 6 Lil(Eu) neutron detector and a response matrix expressed in 60 energy bins taken from an International Atomic Energy Agency compilation. The main feature of the code is that as entrance data, only seven rate counts measurement with a Bonner spheres spectrometer are required for simultaneously unfold the 60 energy bins of the neutron spectrum and to calculate 15 dosimetric quantities, for radiation protection porpoises. This code generates a full report in html format with all relevant information. (Author)

  15. Influence of cross-section structure on unfolded neutron spectra

    International Nuclear Information System (INIS)

    Ertek, C.; Vlasov, M.F.; Cross, B.; Smith, P.M.

    1979-01-01

    The influence of cross-section structure on neutron spectra unfolded by multiple foil activation technique, SAND-II case, has been studied. For three reactions with evident structure in neutron cross-section above threshold: 27Al(n,α)24Na, 31P(n,p)31Si and 32S(n,p)32P, two remarkably different sets of evaluated data were selected from the available evaluations; one set of data was ''smooth'', the structure having been averaged over by a smooth curve; the other set was ''sharp'' with structure given in detail. These data were used in unfolding procedure together with other reactions, the same in both cases (as well as input spectra and measured reaction rates). It was found that during unfolding calculations less iteration steps were needed to unfold the neutron flux spectrum with the set of ''sharp'' data. In case of ''smooth'' data it was difficult to obtain an agreement between measured and calculated activity values even by increasing the number of iteration steps. Contrary to expectations, considerable deformation of unfolded neutron flux spectrum has been observed in the case of the ''smooth'' data set. (author)

  16. Unfolding code for neutron spectrometry based on neural nets technology

    Energy Technology Data Exchange (ETDEWEB)

    Ortiz R, J. M.; Vega C, H. R., E-mail: morvymm@yahoo.com.mx [Universidad Autonoma de Zacatecas, Unidad Academica de Ingenieria Electrica, Apdo. Postal 336, 98000 Zacatecas (Mexico)

    2012-10-15

    The most delicate part of neutron spectrometry, is the unfolding process. The derivation of the spectral information is not simple because the unknown is not given directly as a result of the measurements. The drawbacks associated with traditional unfolding procedures have motivated the need of complementary approaches. Novel methods based on Artificial Neural Networks have been widely investigated. In this work, a neutron spectrum unfolding code based on neural nets technology is presented. This unfolding code called Neutron Spectrometry and Dosimetry by means of Artificial Neural Networks was designed in a graphical interface under LabVIEW programming environment. The core of the code is an embedded neural network architecture, previously optimized by the {sup R}obust Design of Artificial Neural Networks Methodology{sup .} The main features of the code are: is easy to use, friendly and intuitive to the user. This code was designed for a Bonner Sphere System based on a {sup 6}Lil(Eu) neutron detector and a response matrix expressed in 60 energy bins taken from an International Atomic Energy Agency compilation. The main feature of the code is that as entrance data, only seven rate counts measurement with a Bonner spheres spectrometer are required for simultaneously unfold the 60 energy bins of the neutron spectrum and to calculate 15 dosimetric quantities, for radiation protection porpoises. This code generates a full report in html format with all relevant information. (Author)

  17. Characterization and error analysis of an N×N unfolding procedure applied to filtered, photoelectric x-ray detector arrays. I. Formulation and testing

    Directory of Open Access Journals (Sweden)

    D. L. Fehl

    2010-12-01

    Full Text Available An algorithm for spectral reconstructions (unfolds and spectrally integrated flux estimates from data obtained by a five-channel, filtered x-ray-detector array (XRD is described in detail and characterized. This diagnostic is a broad-channel spectrometer, used primarily to measure time-dependent soft x-ray flux emitted by z-pinch plasmas at the Z pulsed-power accelerator (Sandia National Laboratories, Albuquerque, New Mexico, USA, and serves as both a plasma probe and a gauge of accelerator performance. The unfold method, suitable for online analysis, arises naturally from general assumptions about the x-ray source and spectral properties of the channel responses; a priori constraints control the ill-posed nature of the inversion. The unfolded spectrum is not assumed to be Planckian. This study is divided into two consecutive papers. This paper considers three major issues: (a Formulation of the unfold method.—The mathematical background, assumptions, and procedures leading to the algorithm are described: the spectral reconstruction S_{unfold}(E,t—five histogram x-ray bins j over the x-ray interval, 137≤E≤2300  eV at each time step t—depends on the shape and overlap of the calibrated channel responses and on the maximum electrical power delivered to the plasma. The x-ray flux F_{unfold} is estimated as ∫S_{unfold}(E,tdE. (b Validation with simulations.—Tests of the unfold algorithm with known static and time-varying spectra are described. These spectra included—but were not limited to—Planckian spectra S_{bb}(E,T (25≤T≤250  eV, from which noise-free channel data were simulated and unfolded. For Planckian simulations with 125≤T≤250  eV and typical responses, the binwise unfold values S_{j} and the corresponding binwise averages ⟨S_{bb}⟩_{j} agreed to ∼20%, except where S_{bb}≪max⁡{S_{bb}}. Occasionally, unfold values S_{j}≲0 (artifacts were encountered. The algorithm recovered ≳90% of the x

  18. Direct numerical simulations of the ignition of lean primary reference fuel/air mixtures with temperature inhomogeneities

    KAUST Repository

    Luong, Minhbau; Luo, Zhaoyu; Lu, Tianfeng; Chung, Suk-Ho; Yoo, Chun Sang

    2013-01-01

    simulations (DNSs) with a new 116-species reduced kinetic mechanism. Two-dimensional DNSs were performed in a fixed volume with a two-dimensional isotropic velocity spectrum and temperature fluctuations superimposed on the initial scalar fields with different

  19. Reliability of single aliquot regenerative protocol (SAR) for dose estimation in quartz at different burial temperatures: A simulation study

    International Nuclear Information System (INIS)

    Koul, D.K.; Pagonis, V.; Patil, P.

    2016-01-01

    The single aliquot regenerative protocol (SAR) is a well-established technique for estimating naturally acquired radiation doses in quartz. This simulation work examines the reliability of SAR protocol for samples which experienced different ambient temperatures in nature in the range of −10 to 40 °C. The contribution of various experimental variables used in SAR protocols to the accuracy and precision of the method is simulated for different ambient temperatures. Specifically the effects of paleo-dose, test dose, pre-heating temperature and cut-heat temperature on the accuracy of equivalent dose (ED) estimation are simulated by using random combinations of the concentrations of traps and centers using a previously published comprehensive quartz model. The findings suggest that the ambient temperature has a significant bearing on the reliability of natural dose estimation using SAR protocol, especially for ambient temperatures above 0 °C. The main source of these inaccuracies seems to be thermal sensitization of the quartz samples caused by the well-known thermal transfer of holes between luminescence centers in quartz. The simulations suggest that most of this inaccuracy in the dose estimation can be removed by delivering the laboratory doses in pulses (pulsed irradiation procedures). - Highlights: • Ambient temperatures affect the reliability of SAR. • It overestimates the dose with increase in burial temperature and burial time periods. • Elevated temperature irradiation does not correct for these overestimations. • Inaccuracies in dose estimation can be removed by incorporating pulsed irradiation procedures.

  20. Lattice Thermal Conductivity of Ultra High Temperature Ceramics ZrB2 and HfB2 from Atomistic Simulations

    Science.gov (United States)

    Lawson, John W.; Murray, Daw S.; Bauschlicher, Charles W., Jr.

    2011-01-01

    Atomistic Green-Kubo simulations are performed to evaluate the lattice thermal conductivity for single crystals of the ultra high temperature ceramics ZrB2 and HfB2 for a range of temperatures. Recently developed interatomic potentials are used for these simulations. Heat current correlation functions show rapid oscillations which can be identified with mixed metal-Boron optical phonon modes. Agreement with available experimental data is good.

  1. Simulation of spring wheat responses to elevated CO2 and temperature by using CERES-wheat crop model

    Directory of Open Access Journals (Sweden)

    H. LAURILA

    2008-12-01

    Full Text Available The CERES-wheat crop simulation model was used to estimate the changes in phenological development and yield production of spring wheat (Triticum aestivum L., cv. Polkka under different temperature and CO2 growing conditions. The effects of elevated temperature (3-4°C and CO2 concentration (700 ppm as expected for Finland in 2100 were simulated. The model was calibrated for long-day growing conditions in Finland. The CERES-wheat genetic coefficients for cv. Polkka were calibrated by using the MTT Agrifood Research Finland (MTT official variety trial data (1985-1990. Crop phenological development and yield measurements from open-top chamber experiments with ambient and elevated temperature and CO2 treatments were used to validate the model. Simulated mean grain yield under ambient temperature and CO2 conditions was 6.16 t ha-1 for potential growth (4.49 t ha-1 non-potential and 5.47 t ha-1 for the observed average yield (1992-1994 in ambient open-top chamber conditions. The simulated potential grain yield increased under elevated CO2 (700 ppm to 142% (167% non-potential from the simulated reference yield (100%, ambient temperature and CO2 350 ppm. Simulations for current sowing date and elevated temperature (3°C indicate accelerated anthesis and full maturity. According to the model estimations, potential yield decreased on average to 80.4% (76.8% non-potential due to temperature increase from the simulated reference. When modelling the concurrent elevated temperature and CO2 interaction, the increase in grain yield due to elevated CO2 was reduced by the elevated temperature. The combined CO2 and temperature effect increased the grain yield to 106% for potential growth (122% non-potential compared to the reference. Simulating the effects of earlier sowing, the potential grain yield increased under elevated temperature and CO2 conditions to 178% (15 days earlier sowing from 15 May, 700 ppm CO2, 3°C from the reference. Simulation results suggest

  2. Summer U.S. Surface Air Temperature Variability: Controlling Factors and AMIP Simulation Biases

    Science.gov (United States)

    Merrifield, A.; Xie, S. P.

    2016-02-01

    This study documents and investigates biases in simulating summer surface air temperature (SAT) variability over the continental U.S. in the Coupled Model Intercomparison Project (CMIP5) Atmospheric Model Intercomparison Project (AMIP). Empirical orthogonal function (EOF) and multivariate regression analyses are used to assess the relative importance of circulation and the land surface feedback at setting summer SAT over a 30-year period (1979-2008). In observations, regions of high SAT variability are closely associated with midtropospheric highs and subsidence, consistent with adiabatic theory (Meehl and Tebaldi 2004, Lau and Nath 2012). Preliminary analysis shows the majority of the AMIP models feature high SAT variability over the central U.S., displaced south and/or west of observed centers of action (COAs). SAT COAs in models tend to be concomitant with regions of high sensible heat flux variability, suggesting an excessive land surface feedback in these models modulate U.S. summer SAT. Additionally, tropical sea surface temperatures (SSTs) play a role in forcing the leading EOF mode for summer SAT, in concert with internal atmospheric variability. There is evidence that models respond to different SST patterns than observed. Addressing issues with the bulk land surface feedback and the SST-forced component of atmospheric variability may be key to improving model skill in simulating summer SAT variability over the U.S.

  3. Reactive Molecular Dynamics Simulations to Understand Mechanical Response of Thaumasite under Temperature and Strain Rate Effects.

    Science.gov (United States)

    Hajilar, Shahin; Shafei, Behrouz; Cheng, Tao; Jaramillo-Botero, Andres

    2017-06-22

    Understanding the structural, thermal, and mechanical properties of thaumasite is of great interest to the cement industry, mainly because it is the phase responsible for the aging and deterioration of civil infrastructures made of cementitious materials attacked by external sources of sulfate. Despite the importance, effects of temperature and strain rate on the mechanical response of thaumasite had remained unexplored prior to the current study, in which the mechanical properties of thaumasite are fully characterized using the reactive molecular dynamics (RMD) method. With employing a first-principles based reactive force field, the RMD simulations enable the description of bond dissociation and formation under realistic conditions. From the stress-strain curves of thaumasite generated in the x, y, and z directions, the tensile strength, Young's modulus, and fracture strain are determined for the three orthogonal directions. During the course of each simulation, the chemical bonds undergoing tensile deformations are monitored to reveal the bonds responsible for the mechanical strength of thaumasite. The temperature increase is found to accelerate the bond breaking rate and consequently the degradation of mechanical properties of thaumasite, while the strain rate only leads to a slight enhancement of them for the ranges considered in this study.

  4. Unfolding of Ubiquitin Studied by Picosecond Time-Resolved Fluorescence of the Tyrosine Residue

    OpenAIRE

    Noronha, Melinda; Lima, João C.; Bastos, Margarida; Santos, Helena; Maçanita, António L.

    2004-01-01

    The photophysics of the single tyrosine in bovine ubiquitin (UBQ) was studied by picosecond time-resolved fluorescence spectroscopy, as a function of pH and along thermal and chemical unfolding, with the following results: First, at room temperature (25°C) and below pH 1.5, native UBQ shows single-exponential decays. From pH 2 to 7, triple-exponential decays were observed and the three decay times were attributed to the presence of tyrosine, a tyrosine-carboxylate hydrogen-bonded complex, and...

  5. Dry molten globule intermediates and the mechanism of protein unfolding.

    Science.gov (United States)

    Baldwin, Robert L; Frieden, Carl; Rose, George D

    2010-10-01

    New experimental results show that either gain or loss of close packing can be observed as a discrete step in protein folding or unfolding reactions. This finding poses a significant challenge to the conventional two-state model of protein folding. Results of interest involve dry molten globule (DMG) intermediates, an expanded form of the protein that lacks appreciable solvent. When an unfolding protein expands to the DMG state, side chains unlock and gain conformational entropy, while liquid-like van der Waals interactions persist. Four unrelated proteins are now known to form DMGs as the first step of unfolding, suggesting that such an intermediate may well be commonplace in both folding and unfolding. Data from the literature show that peptide amide protons are protected in the DMG, indicating that backbone structure is intact despite loss of side-chain close packing. Other complementary evidence shows that secondary structure formation provides a major source of compaction during folding. In our model, the major free-energy barrier separating unfolded from native states usually occurs during the transition between the unfolded state and the DMG. The absence of close packing at this barrier provides an explanation for why phi-values, derived from a Brønsted-Leffler plot, depend primarily on structure at the mutational site and not on specific side-chain interactions. The conventional two-state folding model breaks down when there are DMG intermediates, a realization that has major implications for future experimental work on the mechanism of protein folding. 2010 Wiley-Liss, Inc.

  6. Mechanism of crack healing at room temperature revealed by atomistic simulations

    International Nuclear Information System (INIS)

    Li, J.; Fang, Q.H.; Liu, B.; Liu, Y.; Liu, Y.W.; Wen, P.H.

    2015-01-01

    Three dimensional molecular dynamics (MD) simulations are systematically carried out to reveal the mechanism of the crack healing at room temperature, in terms of the dislocation shielding and the atomic diffusion to control the crack closure, in a copper (Cu) plate suffering from a shear loading. The results show that the process of the crack healing is actualized through the dislocation emission at a crack tip accompanied with intrinsic stacking faults ribbon forming in the crack tip wake, the dislocation slipping in the matrix and the dislocation annihilation in the free surface. Dislocation included stress compressing the crack tip is examined from the MD simulations and the analytical models, and then the crack closes rapidly due to the assistance of the atomic diffusion induced by the thermal activation when the crack opening displacement is less than a threshold value. This phenomenon is very different from the previous results for the crack propagation under the external load applied because of the crack healing (advancing) largely dependent on the crystallographic orientations of crack and the directions of external loading. Furthermore, based on the energy characteristic and considering the crack size effect, a theoretical model is established to predict the relationships between the crack size and the shear stress which qualitatively agree well with that obtained in the MD simulations

  7. Modeling and Simulation of the Multi-module High Temperature Gas-cooled Reactor

    International Nuclear Information System (INIS)

    Liu Dan; Sun Jun; Sui Zhe; Xu Xiaolin; Ma Yuanle; Sun Yuliang

    2014-01-01

    The modular high temperature gas-cooled reactor (MHTGR) is characterized with the inherent safety. To enhance its economic benefit, the capital cost of MHTGR can be decreased by combining more reactor modules into one unit and realize the batch constructions in the concept of modularization. In the research and design of the multi-module reactors, one difficulty is to clarify the coupling effects of different modules in operating the reactors due to the shared feed water and main steam systems in the secondary loop. In the advantages of real-time simulation and coupling calculations of different modules and sub-systems, the operation of multi-module reactors can be studied and analyzed to understand the range and extent of the coupling effects. In the current paper; the engineering simulator for the multi-module reactors was realized and able to run in high performance computers, based on the research experience of the HTR-PM engineering simulator. The models were detailed introduced including the primary and secondary loops. The steady state of full power operation was demonstrated to show the good performance of six-module reactors. Typical dynamic processes, such as adjusting feed water flow rates and shutting down one reactor; were also tested to study the coupling effects in multi-module reactors. (author)

  8. A methodology for thermodynamic simulation of high temperature, internal reforming fuel cell systems

    Science.gov (United States)

    Matelli, José Alexandre; Bazzo, Edson

    This work presents a methodology for simulation of fuel cells to be used in power production in small on-site power/cogeneration plants that use natural gas as fuel. The methodology contemplates thermodynamics and electrochemical aspects related to molten carbonate and solid oxide fuel cells (MCFC and SOFC, respectively). Internal steam reforming of the natural gas hydrocarbons is considered for hydrogen production. From inputs as cell potential, cell power, number of cell in the stack, ancillary systems power consumption, reformed natural gas composition and hydrogen utilization factor, the simulation gives the natural gas consumption, anode and cathode stream gases temperature and composition, and thermodynamic, electrochemical and practical efficiencies. Both energetic and exergetic methods are considered for performance analysis. The results obtained from natural gas reforming thermodynamics simulation show that the hydrogen production is maximum around 700 °C, for a steam/carbon ratio equal to 3. As shown in the literature, the found results indicate that the SOFC is more efficient than MCFC.

  9. Lattice Boltzmann simulation for temperature-sensitive magnetic fluids in a porous square cavity

    International Nuclear Information System (INIS)

    Jin Licong; Zhang Xinrong; Niu Xiaodong

    2012-01-01

    A lattice Boltzmann method is developed to simulate temperature-sensitive magnetic fluids in a porous cavity. In the simulation, the magnetic force, efficient gravity, viscous loss term and geometric loss term in porous medium are imported to the momentum equation. To test the reliability of the method, a validation with water in porous cavity is carried out. Good agreements with the previous results verify that the present lattice Boltzmann method is promising for simulation of magnetic fluids in porous medium. In this study, we investigate the change of magnetization with external magnetic field, and we present numerical results for the streamlines, isotherms, and magnetization at vertical or horizontal mid-profiles for different values of Ram. In addition, Nusselt numbers changing with magnetic Rayleigh numbers are also investigated. - Highlights: → Developed a lattice Boltzmann method for magnetic nano-fluids in porous cavity. → Clarified flow and heat transfer for different values of (magnetic) Rayleigh numbers. → Heat transfer enhancement for magnetic fluid in porous cavity.

  10. Arctic daily temperature and precipitation extremes: Observed and simulated physical behavior

    Science.gov (United States)

    Glisan, Justin Michael

    Simulations using a six-member ensemble of Pan-Arctic WRF (PAW) were produced on two Arctic domains with 50-km resolution to analyze precipitation and temperature extremes for various periods. The first study used a domain developed for the Regional Arctic Climate Model (RACM). Initial simulations revealed deep atmospheric circulation biases over the northern Pacific Ocean, manifested in pressure, geopotential height, and temperature fields. Possible remedies to correct these large biases, such as modifying the physical domain or using different initial/boundary conditions, were unsuccessful. Spectral (interior) nudging was introduced as a way of constraining the model to be more consistent with observed behavior. However, such control over numerical model behavior raises concerns over how much nudging may affect unforced variability and extremes. Strong nudging may reduce or filter out extreme events, since the nudging pushes the model toward a relatively smooth, large-scale state. The question then becomes---what is the minimum spectral nudging needed to correct biases while not limiting the simulation of extreme events? To determine this, we use varying degrees of spectral nudging, using WRF's standard nudging as a reference point during January and July 2007. Results suggest that there is a marked lack of sensitivity to varying degrees of nudging. Moreover, given that nudging is an artificial forcing applied in the model, an important outcome of this work is that nudging strength apparently can be considerably smaller than WRF's standard strength and still produce reliable simulations. In the remaining studies, we used the same PAW setup to analyze daily precipitation extremes simulated over a 19-year period on the CORDEX Arctic domain for winter and summer. We defined these seasons as the three-month period leading up to and including the climatological sea ice maximum and minimum, respectively. Analysis focused on four North American regions defined using

  11. Numerical simulation of ion temperature gradient driven modes in the presence of ion-ion collisions

    International Nuclear Information System (INIS)

    Xu, X.Q.

    1990-08-01

    Ion temperature gradient driven modes in the presence of ion-ion collisions in a toroidal geometry with trapped ions have been studied by using a 1 2/2 d linearized gyro-kinetic particle simulation code in the electrostatic limit. The purpose of the investigation is to try to understand the physics of flat density discharges, in order to test the marginal stability hypothesis. Results giving threshold conditions of L Ti /R 0 , an upper bound on k χ , and linear growth rates and mode frequencies over all wavelengths for the collisionless ion temperature gradient driven modes are obtained. The behavior of ion temperature gradient driven instabilities in the transition from slab to toroidal geometry, with trapped ions, is shown. A Monte Carlo scheme for the inclusion of ion-ion collisions, in which ions can undergo Coulomb collisional dynamical friction, velocity space diffusion and random walk of guiding centers, has been constructed. The effects of ion-ion collisions on the long wave length limit of the ion modes is discussed. 44 refs., 12 figs

  12. Numerical simulations of helium flow through prismatic fuel elements of very high temperature reactors

    International Nuclear Information System (INIS)

    Ribeiro, Felipe Lopes; Pinto, Joao Pedro C.T.A.

    2013-01-01

    The 4 th generation Very High Temperature Reactor (VHTR) most popular concept uses a graphite-moderated and helium cooled core with an outlet gas temperature of approximately 1000 deg C. The high output temperature allows the use of the process heat and the production of hydrogen through the thermochemical iodine-sulfur process as well as highly efficient electricity generation. There are two concepts of VHTR core: the prismatic block and the pebble bed core. The prismatic block core has two popular concepts for the fuel element: multihole and annular. In the multi-hole fuel element, prismatic graphite blocks contain cylindrical flow channels where the helium coolant flows removing heat from cylindrical fuel rods positioned in the graphite. In the other hand, the annular type fuel element has annular channels around the fuel. This paper shows the numerical evaluations of prismatic multi-hole and annular VHTR fuel elements and does a comparison between the results of these assembly reactors. In this study the analysis were performed using the CFD code ANSYS CFX 14.0. The simulations were made in 1/12 fuel element models. A numerical validation was performed through the energy balance, where the theoretical and the numerical generated heat were compared for each model. (author)

  13. Simulation of temperature-pressure profiles and wax deposition in gas-lift wells

    Directory of Open Access Journals (Sweden)

    Sevic Snezana

    2017-01-01

    Full Text Available Gas-lift is an artificial lift method in which gas is injected down the tubing- -casing annulus and enters the production tubing through the gas-lift valves to reduce the hydrostatic pressure of the formation fluid column. The gas changes pressure, temperature and fluid composition profiles throughout the production tubing string. Temperature and pressure drop along with the fluid composition changes throughout the tubing string can lead to wax, asphaltenes and inorganic salts deposition, increased emulsion stability and hydrate formation. This paper presents a new model that can sucesfully simulate temperature and pressure profiles and fluid composition changes in oil well that operates by means of gas-lift. This new model includes a pipe-in-pipe segment (production tubing inside production casing, countercurrent flow of gas-lift gas and producing fluid, heat exchange between gas-lift gas and the surrounding ambient – ground; and gas-lift gas with the fluid in the tubing. The model enables a better understanding of the multiphase fluid flow up the production tubing. Model was used to get insight into severity and locations of wax deposition. The obtained information on wax deposition can be used to plan the frequency and depth of wax removing operations. Model was developed using Aspen HYSYS software.

  14. Internal stress evolution in Fe laths deformed at low temperature analysed by dislocation dynamics simulations

    International Nuclear Information System (INIS)

    Chaussidon, Julien; Fivel, Marc; Robertson, Christian; Marini, Bernard

    2010-01-01

    Stress evolution in Fe laths undergoing plastic deformation is investigated using three-dimensional dislocation dynamics simulations adapted to body centred cubic crystals, in the ductile to brittle transition temperature range. The selected boundary conditions, applied stress tensor and initial dislocation structures account for the realistic microstructure observed in bainitic steels. The effective stress field projected in the three different {1 0 0}cleavage planes is calculated for two different temperatures (50 and 200 K) and presented quantitatively, in the form of stress/frequency diagrams. It is shown that plastic activity tends to relax the stress acting in certain cleavage planes (the (0 1 0) and (0 0 1) planes) while, at the same time, amplifying the stress acting in other cleavage planes (the (1 0 0) planes). The selective stress amplification in the latter planes depends on the applied load direction, in combination with the limited set of available slip systems and the lath geometry. In the examined configuration, this selection effect is more pronounced with decreasing temperature, emphasizing the role of thermally activated plasticity on deformation-induced stress concentrations

  15. Numerical Simulation of Air Temperature and Velocity in a Naturally Ventilated Office

    Directory of Open Access Journals (Sweden)

    S. Shodiya

    2017-04-01

    Full Text Available This paper presents a numerical simulation of air velocity and air temperature distribution in an office room of Computer Engineering Department of University of Maiduguri which is naturally ventilated. The office room under investigation with the dimension 5 m × 5 m × 4 m has a door in the East direction, and two windows, one in the East direction and the other in the South direction. For cost effectiveness, numerical solutions of steady-state airflow and heat transfer were done using a complete two-dimensional model. The results showed that the windows and the door could not undertake indoor heat load that can make the occupants to be thermally comfortable. In activity area where people sit and stand, the air velocity is moderate, this is about 0.98 m/s on the average. In addition, the temperature in this area is relatively high of about 302 K (29 °C on the average. Based on the American Society of Heating, Refrigeration and Air-Conditioning Engineers (ASHRAE standard for comfort environment in summer (air temperature: 293 – 299 K (20 – 26 °C; air velocity: 0.5 – 0.8 m/s, the natural ventilation for the office room cannot give a thermal comfort for the inhabitant of the room. However, a window, if installed opposite the door could improve the ventilation of the office.

  16. Methods for Evaluating the Temperature Structure-Function Parameter Using Unmanned Aerial Systems and Large-Eddy Simulation

    Science.gov (United States)

    Wainwright, Charlotte E.; Bonin, Timothy A.; Chilson, Phillip B.; Gibbs, Jeremy A.; Fedorovich, Evgeni; Palmer, Robert D.

    2015-05-01

    Small-scale turbulent fluctuations of temperature are known to affect the propagation of both electromagnetic and acoustic waves. Within the inertial-subrange scale, where the turbulence is locally homogeneous and isotropic, these temperature perturbations can be described, in a statistical sense, using the structure-function parameter for temperature, . Here we investigate different methods of evaluating , using data from a numerical large-eddy simulation together with atmospheric observations collected by an unmanned aerial system and a sodar. An example case using data from a late afternoon unmanned aerial system flight on April 24 2013 and corresponding large-eddy simulation data is presented and discussed.

  17. GPU-based local interaction simulation approach for simplified temperature effect modelling in Lamb wave propagation used for damage detection

    International Nuclear Information System (INIS)

    Kijanka, P; Radecki, R; Packo, P; Staszewski, W J; Uhl, T

    2013-01-01

    Temperature has a significant effect on Lamb wave propagation. It is important to compensate for this effect when the method is considered for structural damage detection. The paper explores a newly proposed, very efficient numerical simulation tool for Lamb wave propagation modelling in aluminum plates exposed to temperature changes. A local interaction approach implemented with a parallel computing architecture and graphics cards is used for these numerical simulations. The numerical results are compared with the experimental data. The results demonstrate that the proposed approach could be used efficiently to produce a large database required for the development of various temperature compensation procedures in structural health monitoring applications. (paper)

  18. Experimental analysis and dynamic simulation of a novel high-temperature solar cooling system

    International Nuclear Information System (INIS)

    Buonomano, Annamaria; Calise, Francesco; D’Accadia, Massimo Dentice; Ferruzzi, Gabriele; Frascogna, Sabrina; Palombo, Adolfo; Russo, Roberto; Scarpellino, Marco

    2016-01-01

    Highlights: • The paper presents an innovative high temperature solar cooling system. • The system is based on novel flat-plate evacuated solar thermal collectors. • Results of an experimental campaign in Saudi Arabia are reported. • A dynamic simulation model and a detailed economic analyses are developed. • Results show that the collector and the system as a whole exhibit excellent performance. - Abstract: This paper presents experimental and numerical analyses of a novel high-temperature solar cooling system based on innovative flat-plate evacuated solar thermal collectors (SC). This is the first solar cooling system, including a double-effect absorption chiller, which is based on non-concentrating solar thermal collectors. The aim of the paper is prove the technical and economic feasibility of the system, also presenting a comparison with a conventional technology, based on concentrating solar thermal collectors. To this scope, an experimental setup has been installed in Saudi Arabia. Here, several measurement devices are installed in order to monitor and control all the thermodynamic parameters of the system. The paper presents some of the main results of this experimental campaign, showing temperatures, powers, energies and efficiencies for a selected period. Experimental results showed that collector peak efficiency is higher than 60%, whereas daily average efficiency is around 40%. This prototypal solar cooling system has been numerically analysed, developing a dynamic simulation model aiming at predicting system performance. For a representative operating period, numerical data were compared with the experimental one, showing an excellent accuracy of the model. A similar system, equipped with Parabolic Trough solar thermal collectors (PTC) was also simulated in order to compare the novel solar collectors with such reference technology. For both systems a detailed thermo-economic model has been implemented in order to perform such comparison also

  19. Picosecond Water Radiolysis at High Temperature. Br- Oxidation - Experiments and MC-Simulations

    International Nuclear Information System (INIS)

    Baldacchino, G.; Saffre, D.; Jeunesse, J.P.; Schmidhammer, U.; Larbre, J.P.; Mostafavi, M.; Beuve, M.; Gervais, B.

    2012-09-01

    Acidic solutions of bromhydric acid have been irradiated by picosecond pulses of 7 MeV-electrons provided by ELYSE accelerator (LCP Orsay). At elevated temperatures up to 350 deg. C, salts like NaBr or KBr usually precipitate and organic compound are decomposed. Another choice of OH-scavenger may be acidic halogenates like HBr or HCl. In this situation, the processes involving H + and Br - must be considerate: while hydrated electrons are scavenged by H + , . OH reacts with Br - . Then the formations of BrOH . and Br 2 .- have been investigated by using a devoted picosecond pump-probe setup. A dedicated small-size high temperature optical flow cell has been developed for fitting the picosecond duration of the electron pulses. This cell replaces the one used also with nanosecond resolution. The picosecond time resolution remains roughly not affected by the material crossed by electrons (0.4 mm of Inconel 718) and by the white light continuum (20 mm of Sapphire windows and 6 mm of liquid solution). Depending on the concentration of HBr, the growing up of the signal can be attributed to mainly BrOH . or Br2 .- . Actually with a relatively low scavenging power ([HBr] = 25 mM), Br 2 .- is formed with a reaction between Br . and Br - which delays of around 4 ns the apparition of Br2 .- . In this particular case we then assume the absorbance is due to BrOH . . With higher and higher temperature, from 100 deg. C to 300 deg. C, the rate constant of this formation is lightly less and less. This observation must be associated to the fact that the formation of BrOH . is actually equilibrium with a lower and lower equilibrium constant value when temperature is increased. This presentation tries to explain this fact in detail by also considering Monte Carlo simulations. This will allows following all transient species from ps to μs. (authors)

  20. Temperature Distribution Simulation of a Polymer Bearing Basing on the Real Tribological Tests

    Directory of Open Access Journals (Sweden)

    Artur Król

    2015-09-01

    Full Text Available Polymer bearings are widely used due to dry-lubrication mechanism, low weight, corrosion resistance and free maintenance. They are applied in different tribological pairs, i.e. household appliances, mechatronics systems, medical devices, food machines and many more. However their use is limited by high coefficient of thermal expansion and softening at elevated temperature, especially when working outside recommended pv factors. The modification of bearing design to achieve better characteristics at more demanding conditions, requires full understanding of mechanical and thermal phenomena of bearing work. The first step was to observe a thermal behavior of polymer bearing under real test conditions (50, 100, 150 rpm and 350 and 700N until constant values were achieved, i.e. temperature and moment of friction. Subsequently collected data were used in a design of temperature distribution model. Thermal simulations of the polymer bearing were done using commercial software package ANSYS Fluent, which is based on finite volume method. All calculations were performed for 3D geometrical model that included polymer bearing, its housing, shaft and some volume of the surrounding air. The heat generation caused by friction forces was implemented by volumetric heat source. All three main heat transfer mechanism (conduction, convection and radiation were included in heat transfer calculations and the air flow around the bearing and adjacent parts was directly solved. The unknown parameters of the numerical model were adjusted by comparison of the results from computer calculations with the measured temperature rise. In the presented work the calculations were limited to steady state conditions only, but the model may be also used in transient analysis.DOI: http://dx.doi.org/10.5755/j01.ms.21.3.7342

  1. Application of SDSM and LARS-WG for simulating and downscaling of rainfall and temperature

    Science.gov (United States)

    Hassan, Zulkarnain; Shamsudin, Supiah; Harun, Sobri

    2014-04-01

    Climate change is believed to have significant impacts on the water basin and region, such as in a runoff and hydrological system. However, impact studies on the water basin and region are difficult, since general circulation models (GCMs), which are widely used to simulate future climate scenarios, do not provide reliable hours of daily series rainfall and temperature for hydrological modeling. There is a technique named as "downscaling techniques", which can derive reliable hour of daily series rainfall and temperature due to climate scenarios from the GCMs output. In this study, statistical downscaling models are used to generate the possible future values of local meteorological variables such as rainfall and temperature in the selected stations in Peninsular of Malaysia. The models are: (1) statistical downscaling model (SDSM) that utilized the regression models and stochastic weather generators and (2) Long Ashton research station weather generator (LARS-WG) that only utilized the stochastic weather generators. The LARS-WG and SDSM models obviously are feasible methods to be used as tools in quantifying effects of climate change condition in a local scale. SDSM yields a better performance compared to LARS-WG, except SDSM is slightly underestimated for the wet and dry spell lengths. Although both models do not provide identical results, the time series generated by both methods indicate a general increasing trend in the mean daily temperature values. Meanwhile, the trend of the daily rainfall is not similar to each other, with SDSM giving a relatively higher change of annual rainfall compared to LARS-WG.

  2. Observing System Simulation Experiments for the assessment of temperature sampling strategies in the Mediterranean Sea

    Directory of Open Access Journals (Sweden)

    F. Raicich

    2003-01-01

    Full Text Available For the first time in the Mediterranean Sea various temperature sampling strategies are studied and compared to each other by means of the Observing System Simulation Experiment technique. Their usefulness in the framework of the Mediterranean Forecasting System (MFS is assessed by quantifying their impact in a Mediterranean General Circulation Model in numerical twin experiments via univariate data assimilation of temperature profiles in summer and winter conditions. Data assimilation is performed by means of the optimal interpolation algorithm implemented in the SOFA (System for Ocean Forecasting and Analysis code. The sampling strategies studied here include various combinations of eXpendable BathyThermograph (XBT profiles collected along Volunteer Observing Ship (VOS tracks, Airborne XBTs (AXBTs and sea surface temperatures. The actual sampling strategy adopted in the MFS Pilot Project during the Targeted Operational Period (TOP, winter-spring 2000 is also studied. The data impact is quantified by the error reduction relative to the free run. The most effective sampling strategies determine 25–40% error reduction, depending on the season, the geographic area and the depth range. A qualitative relationship can be recognized in terms of the spread of information from the data positions, between basin circulation features and spatial patterns of the error reduction fields, as a function of different spatial and seasonal characteristics of the dynamics. The largest error reductions are observed when samplings are characterized by extensive spatial coverages, as in the cases of AXBTs and the combination of XBTs and surface temperatures. The sampling strategy adopted during the TOP is characterized by little impact, as a consequence of a sampling frequency that is too low. Key words. Oceanography: general (marginal and semi-enclosed seas; numerical modelling

  3. Observing System Simulation Experiments for the assessment of temperature sampling strategies in the Mediterranean Sea

    Directory of Open Access Journals (Sweden)

    F. Raicich

    Full Text Available For the first time in the Mediterranean Sea various temperature sampling strategies are studied and compared to each other by means of the Observing System Simulation Experiment technique. Their usefulness in the framework of the Mediterranean Forecasting System (MFS is assessed by quantifying their impact in a Mediterranean General Circulation Model in numerical twin experiments via univariate data assimilation of temperature profiles in summer and winter conditions. Data assimilation is performed by means of the optimal interpolation algorithm implemented in the SOFA (System for Ocean Forecasting and Analysis code. The sampling strategies studied here include various combinations of eXpendable BathyThermograph (XBT profiles collected along Volunteer Observing Ship (VOS tracks, Airborne XBTs (AXBTs and sea surface temperatures. The actual sampling strategy adopted in the MFS Pilot Project during the Targeted Operational Period (TOP, winter-spring 2000 is also studied.

    The data impact is quantified by the error reduction relative to the free run. The most effective sampling strategies determine 25–40% error reduction, depending on the season, the geographic area and the depth range. A qualitative relationship can be recognized in terms of the spread of information from the data positions, between basin circulation features and spatial patterns of the error reduction fields, as a function of different spatial and seasonal characteristics of the dynamics. The largest error reductions are observed when samplings are characterized by extensive spatial coverages, as in the cases of AXBTs and the combination of XBTs and surface temperatures. The sampling strategy adopted during the TOP is characterized by little impact, as a consequence of a sampling frequency that is too low.

    Key words. Oceanography: general (marginal and semi-enclosed seas; numerical modelling

  4. Simulation of effects of direction and air flow speed on temperature distribution in the room covered by various roof materials

    Energy Technology Data Exchange (ETDEWEB)

    Sukanto, H., E-mail: masheher@uns.ac.id; Budiana, E. P., E-mail: budiana.e@gmail.com; Putra, B. H. H., E-mail: benedictus.hendy@gmail.com [Mechanical Engineering Department, Sebelas Maret University, Surakarta, Indonesia 57126 (Indonesia)

    2016-03-29

    The objective of this research is to get a comparison of the distribution of the room temperature by using three materials, namely plastic-rubber composite, clay, and asbestos. The simulation used Ansys Fluent to get the temperature distribution. There were two conditions in this simulations, first the air passing beside the room and second the air passing in front of the room. Each condition will be varied with the air speed of 1 m/s, 2 m/s, 3 m/s, 4 m/s, 5 m/s for each material used. There are three heat transfers in this simulation, namely radiation, convection, and conduction. Based on the ANSI/ ASHRAE Standard 55-2004, the results of the simulation showed that the best temperature distribution was the roof of plastic-rubber composites.

  5. The Simulation of Temperature Field Based on 3D Modeling and Its Comparison versus Measured Temperature Distribution of Daqing Oilfield, NE China

    Science.gov (United States)

    Shi, Y.; Jiang, G.; Hu, S.

    2017-12-01

    Daqing, as the largest oil field of China with more than 50 years of exploration and production history for oil and gas, its geothermal energy utilization was started in 2000, with a main focus on district heating and direct use. In our ongoing study, data from multiple sources are collected, including BHT, DST, steady state temperature measurements in deep wells and thermophysical properties of formations. Based on these measurements, an elaborate investigation of the temperature field of Daqing Oilfield is made. Moreover, through exploration for oil and gas, subsurface geometry, depth, thickness and properties of the stratigraphic layers have been extensively delineated by well logs and seismic profiles. A 3D model of the study area is developed incorporating the information of structure, stratigraphy, basal heat flow, and petrophysical and thermophysical properties of strata. Based on the model, a simulation of the temperature field of Daqing Oilfield is generated. A purely conductive regime is presumed, as demonstrated by measured temperature log in deep wells. Wells W1, W2 and SK2 are used as key wells for model calibration. Among them, SK2, as part of the International Continental Deep Drilling Program, has a designed depth of 6400m, the steady state temperature measurement in the borehole has reached the depth of 4000m. The results of temperature distribution generated from simulation and investigation are compared, in order to evaluate the potential of applying the method to other sedimentary basins with limited borehole temperature measurements but available structural, stratigraphic and thermal regime information.

  6. The influence of temperature in a capillary imbibition salt weathering simulation test on Mokattam limestone

    Directory of Open Access Journals (Sweden)

    Aly, N.

    2015-03-01

    Full Text Available Limestone is one of the most frequent building stones used in monuments in Egypt from ancient Egyptian times and salt weathering is one of the main threats to these monuments. During this work, cylindrical limestone samples (2 cm diameter and approx. 4 cm length from Mokattam group, one of the most frequent materials in historic Cairo, were subjected, in a purpose-made simulation chamber, to laboratory salt weathering tests with a 10% weight NaCl solution at different temperatures (20, 30, 40 °C. During each test, temperature was kept constant and salt solutions flowed continuously imbibing samples by capillary rise resembling the way they get into building stone in many real cases. Air temperature, relative humidity inside the simulation chamber and also samples weight were digitally monitored and recorded. Results show the influence of temperature and the ratio between imbibitions and evaporation on the dynamics of salt crystallization in the samples.Los monumentos egipcios se construyeron frecuentemente con caliza desde la antigüedad y uno de sus principales agentes de deterioro son las sales. Por ejemplo, en la zona histórica de El Cairo son frecuentes las calizas del grupo Mokattam. Cilindros (2 cm de diámetro y aproximadamente 4 cm de altura de esta caliza se sometieron a ensayos de deterioro por sales en una cámara experimental específicamente diseñada. Se utilizó una solución salina (10% en peso de NaCl a diferentes temperaturas (20 °C, 30 °C, 40 °C que se mantuvieron constantes en cada ensayo. La solución fluía constantemente embebiendo las muestras por capilaridad, simulando lo que ocurre en casos reales. La temperatura del aire, humedad relativa en la cámara y peso de las muestras se monitorizaron con sensores digitales. Los resultados muestran la influencia de la temperatura y del balance entre imbibición y evaporación en la dinámica de la cristalización de sales en las muestras.

  7. Temperature sensitivity to the land-surface model in MM5 climate simulations over the Iberian Peninsula

    Energy Technology Data Exchange (ETDEWEB)

    Jerez, Sonia; Montavez, Juan P.; Gomez-Navarro, Juan J.; Jimenez-Guerrero, Pedro [Dept. de Fisica, Univ. de Murcia (Spain); Jimenez, Jose M.; Gonzalez-Rouco, Jesus F. [Dept. de Astrofisica y CC. de la Atmosfera, Univ. Complutense de Madrid (Spain)

    2010-06-15

    Three different Land Surface Models have been used in three high resolution climate simulations performed with the mesoscale model MM5 over the Iberian Peninsula. The main difference among them lies in the soil moisture treatment, which is dynamically modelled by only two of them (Noah and Pleim and Xiu models), while in the simplest model (Simple Five-Layers) it is fixed to climatological values. The simulated period covers 1958-2002, using the ERA40 reanalysis data as driving conditions. Focusing on near-surface air temperature, this work evaluates the skill of each simulation in reproducing mean values and temporal variability, by comparing the simulations with observed temperature series. When the simplest simulation was analyzed, the greatest discrepances were observed for the summer season, when both, the mean values and the temporal variability of the temperature series, were badly underestimated. These weaknesses are largely overcome in the other two simulations (performed by coupling a more advanced soil model to MM5), and there was greater concordance between the simulated and observed spatial patterns. The influence of a dynamic soil moisture parameterization and, therefore, a more realistic simulation of the latent and sensible heat fluxes between the land and the atmosphere, helps to explain these results. (orig.)

  8. Immobilization of simulated radioactive soil waste containing cerium by self-propagating high-temperature synthesis

    Science.gov (United States)

    Mao, Xianhe; Qin, Zhigui; Yuan, Xiaoning; Wang, Chunming; Cai, Xinan; Zhao, Weixia; Zhao, Kang; Yang, Ping; Fan, Xiaoling

    2013-11-01

    A simulated radioactive soil waste containing cerium as an imitator element has been immobilized by a thermite self-propagating high-temperature synthesis (SHS) process. The compositions, structures, and element leaching rates of products with different cerium contents have been characterized. To investigate the influence of iron on the chemical stability of the immobilized products, leaching tests of samples with different iron contents with different leaching solutions were carried out. The results showed that the imitator element cerium mainly forms the crystalline phases CeAl11O18 and Ce2SiO5. The leaching rate of cerium over a period of 28 days was 10-5-10-6 g/(m2 day). Iron in the reactants, the reaction products, and the environment has no significant effect on the chemical stability of the immobilized SHS products.

  9. Immobilization of simulated radioactive soil waste containing cerium by self-propagating high-temperature synthesis

    International Nuclear Information System (INIS)

    Mao, Xianhe; Qin, Zhigui; Yuan, Xiaoning; Wang, Chunming; Cai, Xinan; Zhao, Weixia; Zhao, Kang; Yang, Ping; Fan, Xiaoling

    2013-01-01

    A simulated radioactive soil waste containing cerium as an imitator element has been immobilized by a thermite self-propagating high-temperature synthesis (SHS) process. The compositions, structures, and element leaching rates of products with different cerium contents have been characterized. To investigate the influence of iron on the chemical stability of the immobilized products, leaching tests of samples with different iron contents with different leaching solutions were carried out. The results showed that the imitator element cerium mainly forms the crystalline phases CeAl 11 O 18 and Ce 2 SiO 5 . The leaching rate of cerium over a period of 28 days was 10 −5 –10 −6 g/(m 2 day). Iron in the reactants, the reaction products, and the environment has no significant effect on the chemical stability of the immobilized SHS products

  10. Hydration of Caffeine at High Temperature by Neutron Scattering and Simulation Studies.

    Science.gov (United States)

    Tavagnacco, L; Brady, J W; Bruni, F; Callear, S; Ricci, M A; Saboungi, M L; Cesàro, A

    2015-10-22

    The solvation of caffeine in water is examined with neutron diffraction experiments at 353 K. The experimental data, obtained by taking advantage of isotopic H/D substitution in water, were analyzed by empirical potential structure refinement (EPSR) in order to extract partial structure factors and site-site radial distribution functions. In parallel, molecular dynamics (MD) simulations were carried out to interpret the data and gain insight into the intermolecular interactions in the solutions and the solvation process. The results obtained with the two approaches evidence differences in the individual radial distribution functions, although both confirm the presence of caffeine stacks at this temperature. The two approaches point to different accessibility of water to the caffeine sites due to different stacking configurations.

  11. Complex Langevin simulation of QCD at finite density and low temperature using the deformation technique

    Science.gov (United States)

    Nagata, Keitro; Nishimura, Jun; Shimasaki, Shinji

    2018-03-01

    We study QCD at finite density and low temperature by using the complex Langevin method. We employ the gauge cooling to control the unitarity norm and intro-duce a deformation parameter in the Dirac operator to avoid the singular-drift problem. The reliability of the obtained results are judged by the probability distribution of the magnitude of the drift term. By making extrapolations with respect to the deformation parameter using only the reliable results, we obtain results for the original system. We perform simulations on a 43 × 8 lattice and show that our method works well even in the region where the reweighing method fails due to the severe sign problem. As a result we observe a delayed onset of the baryon number density as compared with the phase-quenched model, which is a clear sign of the Silver Blaze phenomenon.

  12. Numerical Simulation of Temperature Field and Residual Stress Distribution for Laser Cladding Remanufacturing

    Directory of Open Access Journals (Sweden)

    Liang Hua

    2014-05-01

    Full Text Available A three-dimensional finite element model was employed to simulate the cladding process of Ni-Cr-B-Si coatings on 16MnR steel under different parameters of laser power, scanning speed, and spot diameter. The temperature and residual stress distribution, the depth of the heat affected zone (HAZ, and the optimized parameters for laser cladding remanufacturing technology were obtained. The orthogonal experiment and intuitive analysis on the depth of the HAZ were performed to study the influence of different cladding parameters. A new criterion based on the ratio of the maximum tensile residual stress and fracture strength of the substrate was proposed for optimization of the remanufacturing parameters. The result showed well agreement with that of the HAZ analysis.

  13. Digital simulation of a commercial scale high temperature gas-cooled reactor (HTGR) steam power plant

    International Nuclear Information System (INIS)

    Ray, A.; Bowman, H.F.

    1978-01-01

    A nonlinear dynamic model of a commercial scale high temperature gas-cooled reactor (HTGR) steam power plant was derived in state-space form from fundamental principles. The plant model is 40th order, time-invariant, deterministic and continuous-time. Numerical results were obtained by digital simulation. Steady-state performance of the nonlinear model was verified with plant heat balance data at 100, 75 and 50 percent load levels. Local stability, controllability and observability were examined in this range using standard linear algorithms. Transfer function matrices for the linearized models were also obtained. Transient response characteristics of 6 system variables for independent step distrubances in 2 different input variables are presented as typical results

  14. Evaluation of Package Stress during Temperature Cycling using Metal Deformation Measurement and FEM Simulation

    International Nuclear Information System (INIS)

    Hoeglauer, J.; Bohm, C.; Otremba, R.; Maerz, J.; Nelle, P.; Stecher, M.; Alpern, P.

    2006-01-01

    Plastic encapsulated devices that are exposed to Temperature Cycling (TC) tests undergo an excessive mechanical stress due to different Coefficients of Thermal Expansion (CTE) of the various materials used in the system. Especially in the corners of the die, passivation cracks and shifted metal lines can be observed, which demonstrates an increasing mechanical stress from chip center to the corners of the die. This effect has been known for a long time. This paper presents a simple measurement technique to quantify the mechanical shear stress at the chip-Mold Compound (MC) interface by measuring the deformation of a periodical metal structure. Based on this deformation measurement, we evaluated the stress distribution within the package, and the influence of different parameters such as number of cycles and chip size. Furthermore, these experimental results were compared with FEM simulation, and showed good agreement but could not account in all cases for the total amount of observed shift

  15. Nonintegrability of the unfolding of the fold-Hopf bifurcation

    Science.gov (United States)

    Yagasaki, Kazuyuki

    2018-02-01

    We consider the unfolding of the codimension-two fold-Hopf bifurcation and prove its meromorphic nonintegrability in the meaning of Bogoyavlenskij for almost all parameter values. Our proof is based on a generalized version of the Morales-Ramis-Simó theory for non-Hamiltonian systems and related variational equations up to second order are used.

  16. Redox Thermodynamics of Cytochromes c Subjected to Urea Induced Unfolding

    NARCIS (Netherlands)

    Monari, S.; Ranieri, A.; Di Rocco, G.; van der Zwan, G.; Peressini, S.; Tavagnacco, C.; Millo, D.; Borsari, M.

    2009-01-01

    The thermodynamics of the electron transfer (ET) process for beef heart and yeast cytochromes c and the Lys72Ala/Lys73Ala/Lys79Ala mutant of the latter species subjected to progressive urea-induced unfolding was determined electrochemically. The results indicate the presence of at least three

  17. Becoming a Peroxidase: Cardiolipin-Induced Unfolding of Cytochrome c

    Science.gov (United States)

    Muenzner, Julia; Toffey, Jason R.; Hong, Yuning; Pletneva, Ekaterina V.

    2014-01-01

    Interactions of cytochrome c (cyt c) with a unique mitochondrial glycerophospholipid cardiolipin (CL) are relevant for the protein’s function in oxidative phosphorylation and apoptosis. Binding to CL-containing membranes promotes cyt c unfolding and dramatically enhances the protein’s peroxidase activity, which is critical in early stages of apoptosis. We have employed a collection of seven dansyl variants of horse heart cyt c to probe the sequence of steps in this functional transformation. Kinetic measurements have unraveled four distinct processes during CL-induced cyt c unfolding: rapid protein binding to CL liposomes; rearrangements of protein substructures with small unfolding energies; partial insertion of the protein into the lipid bilayer; and extensive protein restructuring leading to “open” extended structures. While early rearrangements depend on a hierarchy of foldons in the native structure, the later process of large-scale unfolding is influenced by protein interactions with the membrane surface. The opening of the cyt c structure exposes the heme group, which enhances the protein’s peroxidase activity and also frees the C-terminal helix to aid in the translocation of the protein through CL membranes. PMID:23713573

  18. Unfolding the phenomenon of inter-rater agreement

    DEFF Research Database (Denmark)

    Slaug, Bjørn; Schilling, Oliver; Helle, Tina

    2011-01-01

    Objective: The overall objective was to unfold the phenomenon of inter-rater agreement: to identify potential sources of variation in agreement data and to explore how they can be statistically accounted for. The ultimate aim was to propose recommendations for in-depth examination of agreement, i...

  19. PPARγ Ligand-Induced Unfolded Protein Responses in Monocytes

    African Journals Online (AJOL)

    High levels of oxLDL lead to cell dysfunction and apoptosis, a phenomenon known as lipotoxicity. Disturbing endoplasmic reticulum (ER) function results in ER stress and unfolded protein response (UPR), which tends to restore ER homeostasis but switches to apoptosis when ER stress is prolonged. In the present study the ...

  20. Dante-unfolding code for energy spectra evaluation

    International Nuclear Information System (INIS)

    Petilli, M.

    1979-01-01

    The code DANTE, using the last square method in unfolding for dosimetry purpose, solves the neutron spectra evaluation problem starting by activity measurements. The code DANTE introduced for the first time the correlation between available data by mean of flux and activity variance-covariance matrices and the error propagation. In the present report the solution method is detailed described

  1. PPARγ Ligand-Induced Unfolded Protein Responses in Monocytes ...

    African Journals Online (AJOL)

    acer

    Disturbing endoplasmic reticulum (ER) function results in ER stress and unfolded protein response. (UPR), which tends to ... in mnocyte/macrophage cell lines as evident of the activation/up-regulation of ER stress/UPR genes. Cholesterol does not seem to exert ... inflammation (Tiwari et al., 2008). One prominent feature of ...

  2. Structural changes during the unfolding of Bovine serum albumin

    Indian Academy of Sciences (India)

    The native form of serum albumin is the most important soluble protein in the body plasma. In order to investigate the structural changes of Bovine serum albumin (BSA) during its unfolding in the presence of urea, a small-angle neutron scattering (SANS) study was performed. The scattering curves of dilute solutions of BSA ...

  3. Decoding Structural Properties of a Partially Unfolded Protein Substrate: En Route to Chaperone Binding

    Science.gov (United States)

    Nagpal, Suhani; Tiwari, Satyam; Mapa, Koyeli; Thukral, Lipi

    2015-01-01

    Many proteins comprising of complex topologies require molecular chaperones to achieve their unique three-dimensional folded structure. The E.coli chaperone, GroEL binds with a large number of unfolded and partially folded proteins, to facilitate proper folding and prevent misfolding and aggregation. Although the major structural components of GroEL are well defined, scaffolds of the non-native substrates that determine chaperone-mediated folding have been difficult to recognize. Here we performed all-atomistic and replica-exchange molecular dynamics simulations to dissect non-native ensemble of an obligate GroEL folder, DapA. Thermodynamics analyses of unfolding simulations revealed populated intermediates with distinct structural characteristics. We found that surface exposed hydrophobic patches are significantly increased, primarily contributed from native and non-native β-sheet elements. We validate the structural properties of these conformers using experimental data, including circular dichroism (CD), 1-anilinonaphthalene-8-sulfonic acid (ANS) binding measurements and previously reported hydrogen-deutrium exchange coupled to mass spectrometry (HDX-MS). Further, we constructed network graphs to elucidate long-range intra-protein connectivity of native and intermediate topologies, demonstrating regions that serve as central “hubs”. Overall, our results implicate that genomic variations (or mutations) in the distinct regions of protein structures might disrupt these topological signatures disabling chaperone-mediated folding, leading to formation of aggregates. PMID:26394388

  4. Decoding Structural Properties of a Partially Unfolded Protein Substrate: En Route to Chaperone Binding.

    Science.gov (United States)

    Nagpal, Suhani; Tiwari, Satyam; Mapa, Koyeli; Thukral, Lipi

    2015-01-01

    Many proteins comprising of complex topologies require molecular chaperones to achieve their unique three-dimensional folded structure. The E.coli chaperone, GroEL binds with a large number of unfolded and partially folded proteins, to facilitate proper folding and prevent misfolding and aggregation. Although the major structural components of GroEL are well defined, scaffolds of the non-native substrates that determine chaperone-mediated folding have been difficult to recognize. Here we performed all-atomistic and replica-exchange molecular dynamics simulations to dissect non-native ensemble of an obligate GroEL folder, DapA. Thermodynamics analyses of unfolding simulations revealed populated intermediates with distinct structural characteristics. We found that surface exposed hydrophobic patches are significantly increased, primarily contributed from native and non-native β-sheet elements. We validate the structural properties of these conformers using experimental data, including circular dichroism (CD), 1-anilinonaphthalene-8-sulfonic acid (ANS) binding measurements and previously reported hydrogen-deutrium exchange coupled to mass spectrometry (HDX-MS). Further, we constructed network graphs to elucidate long-range intra-protein connectivity of native and intermediate topologies, demonstrating regions that serve as central "hubs". Overall, our results implicate that genomic variations (or mutations) in the distinct regions of protein structures might disrupt these topological signatures disabling chaperone-mediated folding, leading to formation of aggregates.

  5. A simulation model of Rosa hybrida growth response to constant irradiance and day and night temperatures

    International Nuclear Information System (INIS)

    Hopper, D.A.; Hammer, P.A.; Wilson, J.R.

    1994-01-01

    This paper details the development and verification of ROSESIM, a computer simulation model of the growth of ‘Royalty’ roses (Rosa hybrida L.) based on experimentally observed growth responses from pinch until flowering under 15 combinations of constant photosynthetic photon flux (PPF), day temperature (DT), and night temperature (NT). Selected according to a rotatable central composite design, these treatment combinations represent commercial greenhouse conditions during the winter and spring in the midwestern United States; each selected condition was maintained in an environmental growth chamber having 12-hour photoperiods. ROSESIM incorporates regression models of four flower development characteristics (days from pinch to visible bud, first color, sepal reflex, and flowering) that are full quadratic polynomials in PPF, DT, and NT. ROSESIM also incorporates mathematical models of nine plant growth characteristics (stem length and the following fresh and dry weights: stem, leaf, flower, and total) based on data recorded every 10 days and at flowering. At each design point, a cubic regression in time (days from pinch) estimated the plant growth characteristics on intermediate days; then difference equations were developed to predict the resulting daily growth increments as third-degree polynomial functions of days from pinch, PPF, DT, and NT. ROSESIM was verified by plotting against time each simulated plant growth characteristic and the associated experimental observations for the eight factorial design points defining the region of interest. Moreover, one-way analysis of variance procedures were applied to the differences between ROSESIM predictions and the corresponding observed means for all 15 treatment combinations. At 20 days from pinch, significant differences (P < 0.05) were observed for all nine plant growth characteristics. At 30 and 40 days from pinch, only flower fresh and dry weights yielded significant differences; at flowering, none of the 13

  6. A simulation model of Rosa hybrida growth response to constant irradiance and day and night temperatures

    Energy Technology Data Exchange (ETDEWEB)

    Hopper, D. A. [Colorado State University, Fort Collin, CO. (United States); Hammer, P. A.; Wilson, J. R.

    1994-09-15

    This paper details the development and verification of ROSESIM, a computer simulation model of the growth of ‘Royalty’ roses (Rosa hybrida L.) based on experimentally observed growth responses from pinch until flowering under 15 combinations of constant photosynthetic photon flux (PPF), day temperature (DT), and night temperature (NT). Selected according to a rotatable central composite design, these treatment combinations represent commercial greenhouse conditions during the winter and spring in the midwestern United States; each selected condition was maintained in an environmental growth chamber having 12-hour photoperiods. ROSESIM incorporates regression models of four flower development characteristics (days from pinch to visible bud, first color, sepal reflex, and flowering) that are full quadratic polynomials in PPF, DT, and NT. ROSESIM also incorporates mathematical models of nine plant growth characteristics (stem length and the following fresh and dry weights: stem, leaf, flower, and total) based on data recorded every 10 days and at flowering. At each design point, a cubic regression in time (days from pinch) estimated the plant growth characteristics on intermediate days; then difference equations were developed to predict the resulting daily growth increments as third-degree polynomial functions of days from pinch, PPF, DT, and NT. ROSESIM was verified by plotting against time each simulated plant growth characteristic and the associated experimental observations for the eight factorial design points defining the region of interest. Moreover, one-way analysis of variance procedures were applied to the differences between ROSESIM predictions and the corresponding observed means for all 15 treatment combinations. At 20 days from pinch, significant differences (P < 0.05) were observed for all nine plant growth characteristics. At 30 and 40 days from pinch, only flower fresh and dry weights yielded significant differences; at flowering, none of the 13

  7. 2-D simulation and analysis of temperature effects on electrical parameters degradation of power RF LDMOS device

    International Nuclear Information System (INIS)

    Belaid, M.A.; Ketata, K.; Gares, M.; Marcon, J.; Mourgues, K.; Masmoudi, M.

    2006-01-01

    This paper presents a synthesis of temperature effects on power RF Laterally Diffused (LD) MOS performances, which can modify and degrade transistor physical and electrical behaviour. In this work, the temperature influence on device electrical characteristics is discussed with regard to physical limits for device operation. A developed 2-D structure was implemented and simulated using the physical simulator Silvaco-Atlas to explain the observed data and offer insight into the physical origin of LDMOS temperature behaviour. The temperature dependence of most important electrical parameters such as channel current I ds , threshold voltage V th and inter-electrodes capacitances (C ds , C gs ) is investigated. The temperature effects on mobility, electron concentration, electric field, current flow lines and Fermi level are taken into account. Finally, initial failure analysis is discussed

  8. 2-D simulation and analysis of temperature effects on electrical parameters degradation of power RF LDMOS device

    Energy Technology Data Exchange (ETDEWEB)

    Belaid, M.A. [LEMI, University of Rouen, IUT Rouen, 76821 Mont Saint Aignan (France)]. E-mail: Mohamed-ali.belaid@univ-rouen.fr; Ketata, K. [LEMI, University of Rouen, IUT Rouen, 76821 Mont Saint Aignan (France); Gares, M. [LEMI, University of Rouen, IUT Rouen, 76821 Mont Saint Aignan (France); Marcon, J. [LEMI, University of Rouen, IUT Rouen, 76821 Mont Saint Aignan (France); Mourgues, K. [LEMI, University of Rouen, IUT Rouen, 76821 Mont Saint Aignan (France); Masmoudi, M. [LEMI, University of Rouen, IUT Rouen, 76821 Mont Saint Aignan (France)

    2006-12-15

    This paper presents a synthesis of temperature effects on power RF Laterally Diffused (LD) MOS performances, which can modify and degrade transistor physical and electrical behaviour. In this work, the temperature influence on device electrical characteristics is discussed with regard to physical limits for device operation. A developed 2-D structure was implemented and simulated using the physical simulator Silvaco-Atlas to explain the observed data and offer insight into the physical origin of LDMOS temperature behaviour. The temperature dependence of most important electrical parameters such as channel current I {sub ds}, threshold voltage V {sub th} and inter-electrodes capacitances (C {sub ds}, C {sub gs}) is investigated. The temperature effects on mobility, electron concentration, electric field, current flow lines and Fermi level are taken into account. Finally, initial failure analysis is discussed.

  9. Simulating forest productivity along a neotropical elevational transect: temperature variation and carbon use efficiency

    Science.gov (United States)

    Marthews, T.; Malhi, Y.; Girardin, C.; Silva-Espejo, J.; Aragão, L.; Metcalfe, D.; Rapp, J.; Mercado, L.; Fisher, R.; Galbraith, D.; Fisher, J.; Salinas-Revilla, N.; Friend, A.; Restrepo-Coupe, N.; Williams, R.

    2012-04-01

    A better understanding of the mechanisms controlling the magnitude and sign of carbon components in tropical forest ecosystems is important for reliable estimation of this important regional component of the global carbon cycle. We used the JULES vegetation model to simulate all components of the carbon balance at six sites along an Andes-Amazon transect across Peru and Brazil and compared the results to published field measurements. In the upper montane zone the model predicted a vegetation dieback, indicating a need for better parameterisation of cloud forest vegetation. In the lower montane and lowland zones simulated ecosystem productivity and respiration were predicted with reasonable accuracy, although not always within the error bounds of the observations. Model-predicted carbon use efficiency in this transect surprisingly did not increase with elevation, but remained close to the 'temperate' value 0.5. This may be explained by elevational changes in the balance between growth and maintenance respiration within the forest canopy, as controlled by both temperature- and pressure-mediated processes.

  10. Simulated sensitivity of the tropical cyclone eyewall replacement cycle to the ambient temperature profile

    Science.gov (United States)

    Ma, Xulin; He, Jie; Ge, Xuyang

    2017-09-01

    In this study, the impacts of the environmental temperature profile on the tropical cyclone eyewall replacement cycle are examined using idealized numerical simulations. It is found that the environmental thermal condition can greatly affect the formation and structure of a secondary eyewall and the intensity change during the eyewall replacement cycle. Simulation with a warmer thermal profile produces a larger moat and a prolonged eyewall replacement cycle. It is revealed that the enhanced static stability greatly suppresses convection, and thus causes slow secondary eyewall formation. The possible processes influencing the decay of inner eyewall convection are investigated. It is revealed that the demise of the inner eyewall is related to a choking effect associated with outer eyewall convection, the radial distribution of moist entropy fluxes within the moat region, the enhanced static stability in the inner-core region, and the interaction between the inner and outer eyewalls due to the barotropic instability. This study motivates further research into how environmental conditions influence tropical cyclone dynamics and thermodynamics.

  11. Simulated Lunar Testing of Metabolic Heat Regenerated Temperature Swing Adsorption Technology

    Science.gov (United States)

    Padilla, Sebastian A.; Bower, Chad; Iacomini, Christie S.; Paul, H.

    2011-01-01

    Metabolic heat regenerated Temperature Swing Adsorption (MTSA) technology is being developed for thermal and carbon dioxide (CO2) control for a Portable Life Support System (PLSS), as well as water recycling. An Engineering Development Unit (EDU) of the MTSA subassembly was designed and assembled for optimized Martian operations, but also meets system requirements for lunar operations. For lunar operations the MTSA sorption cycle is driven via a vacuum swing between suit ventilation loop pressure and lunar vacuum. The focus of this effort is operations and testing in a simulated lunar environment. This environment was simulated in Paragon s EHF vacuum chamber. The objective of this testing was to evaluate the full cycle performance of the MTSA Subassembly EDU, and to assess CO2 loading and pressure drop of the wash coated aluminum reticulated foam sorbent bed. The lunar testing proved out the feasibility of pure vacuum swing operation, making MTSA a technology that can be tested and used on the Moon prior to going to Mars. Testing demonstrated better than expected CO2 loading on the sorbent and nearly replicates the equilibrium data from the sorbent manufacturer. This had not been achieved in any of the previous sorbent loading tests performed by Paragon. Subsequently, the increased performance of the sorbent bed design indicates future designs will require less mass and volume than the current EDU rendering MTSA as very competitive for Martian PLSS applications.

  12. Accurate and efficient integration for molecular dynamics simulations at constant temperature and pressure

    Science.gov (United States)

    Lippert, Ross A.; Predescu, Cristian; Ierardi, Douglas J.; Mackenzie, Kenneth M.; Eastwood, Michael P.; Dror, Ron O.; Shaw, David E.

    2013-10-01

    In molecular dynamics simulations, control over temperature and pressure is typically achieved by augmenting the original system with additional dynamical variables to create a thermostat and a barostat, respectively. These variables generally evolve on timescales much longer than those of particle motion, but typical integrator implementations update the additional variables along with the particle positions and momenta at each time step. We present a framework that replaces the traditional integration procedure with separate barostat, thermostat, and Newtonian particle motion updates, allowing thermostat and barostat updates to be applied infrequently. Such infrequent updates provide a particularly substantial performance advantage for simulations parallelized across many computer processors, because thermostat and barostat updates typically require communication among all processors. Infrequent updates can also improve accuracy by alleviating certain sources of error associated with limited-precision arithmetic. In addition, separating the barostat, thermostat, and particle motion update steps reduces certain truncation errors, bringing the time-average pressure closer to its target value. Finally, this framework, which we have implemented on both general-purpose and special-purpose hardware, reduces software complexity and improves software modularity.

  13. Numerical simulation of a device with two spin crossover complexes: application for temperature and pressure sensors

    Science.gov (United States)

    Linares, Jorge; Eddine Allal, Salah; Dahoo, Pierre Richard; Garcia, Yann

    2017-12-01

    The spin-crossover (SCO) phenomenon is related to the ability of a transition metal to change its spin state vs. a given perturbation. For an iron(II) SCO complexes the reversible changes involve the diamagnetic low-spin (S = 0) and the paramagnetic high-spin (HS S = 2) states [1,2,3]. In this contribution we simulate the HS Fraction (nHS) for different set values of temperature and pressure for a device using two SCO complexes with weak elastic interactions. We improve the calculation given by Linares et al. [4], taking also into account different volume (VHS, VLS) changes of the SCO. We perform all the calculation in the frame work of an Ising-like model solved in the mean-field approximation. The two SCO show in the case of “weak elastic interactions”, gradual spin transitions such that both temperature and pressure values can be obtained from the optical observation in the light of calculations discussed in this article.

  14. High temperature testing - a contribution to alloy development, alloy qualification and simulation of component Loading

    International Nuclear Information System (INIS)

    Scholz, A.; Schwienheer, M.; Mueller, F.; Linn, S.; Schein, M.; Walther, C.; Berger, C.

    2007-01-01

    In parallel to continued developments of steam and gas turbines as well as traffic engineering machines on the one hand, and marginal conditions like low specific fuel consumption and sufficient environment-friendliness on the other hand, the aim of improving the degree of efficiency by augmenting process parameters such as temperature and pressure is being followed. These efforts impact especially components of thermic machines and facilities subject to high thermal and mechanic exposure. Still largely unexplored is the interaction between microstructure characteristics determined through chemical composition, production processes and heat treatment, changes in the microstructure due to multiaxial load and the time-dependent deformation and stability resulting hereof. With regard to this background, improved methods of material properties determination, their modelling and transfer on the component enable to optimize wall thicknesses and degrees of efficiency. In the course of evaluation of static and cyclic material properties carried out also on faulty specimens, uncertainties occur which can originate from the testing process and analysis, as well as being influenced by the material itself and its process of production. Altogether, the demand for reliable determination of material properties and methods of scatterband treatment and their mathematical-statistical evaluation is in business. For simulation, consistent material datasets that describe the complex interaction between temperature, period of exposure and type of exposure are needed. Summarizing, the tasks dealt with qualify the entire process from production to the operational behaviour of components. (Abstract Copyright [2007], Wiley Periodicals, Inc.) [de

  15. Numerical simulations of radiation hydrodynamics and modeling of high temperature hohlraum cavities

    International Nuclear Information System (INIS)

    Gupta, N.K.; Godwal, B.K.

    2003-10-01

    A summary of our efforts towards the validation of radiation hydrodynamics and opacity models are presented. Effects of various parameters on the radiation temperature inside an inertial confinement fusion (ICF) hohlraum, the effects of non-local thermodynamic equilibrium conditions on emission and absorption, and the hydrodynamics of aluminium and gold foils driven by radiation are studied. LTE and non-LTE predictions for emitted radiation are compared with the experimental results and it is seen that non-LTE simulations show a marked improvement over LTE results. It is shown that the mixing of two high Z materials can lead to an enhancement in the Rosseland mean. An experimental study of soft x-ray emission from laser-irradiated Au-Cu mix-Z targets confirmed these predictions. It is seen that only multi group non-LTE radiation transport is able to explain experimentally observed features in the conversion efficiency of laser light to x-rays. One group radiation transport under predicts the radiation temperature. It is shown that erroneous results can be obtained if the space mesh in the hohlraum wall is not fine enough. Hydrodynamics of a wedge shaped aluminium foil driven by the hohlraum radiation is also presented and results are compared with NOVA laser experiments. Laser driven shock wave EOS and gold hohlraum experiments carried out at CAT are analyzed and they confirmed our theoretical estimates. (author)

  16. Impacts of global warming on phenology of spring leaf unfolding remain stable in the long run.

    Science.gov (United States)

    Wang, Huanjiong; Rutishauser, This; Tao, Zexing; Zhong, Shuying; Ge, Quansheng; Dai, Junhu

    2017-02-01

    The impact of spring temperature forcing on the timing of leaf unfolding of plants (temperature sensitivity, S T ) is one important indicator of how and to what degree plant species track climate change. Fu et al. (Nature 526:104-107, 2015) found that S T has significantly decreased from the 1980-1994 to the 1999-2013 period for seven mid-latitude tree species in Europe. However, long-term changes in S T over the past 60 years are still not clear. Here, using in situ observations of leaf unfolding for seven dominant European tree species, we analyze the temporal change in S T over decadal time scales extending the data series back to 1951. Our results demonstrate that S T shows no statistically significant change within shifting 30-year windows from 1951 to 2013 and remains stable between 1951-1980 and 1984-2013 (3.6 versus 3.7 days °C -1 ). This result suggests that the significant decrease in S T over the past 33 years could not be sustained when examining the trends of phenological responses in the long run. Therefore, we could not conclude that tree spring phenology advances will slow down in the future, and the S T changes in warming scenarios are still uncertain.

  17. Simulation of uranium transport with variable temperature and oxidation potential: The computer program THCC [Thermo-Hydro-Chemical Coupling

    International Nuclear Information System (INIS)

    Carnahan, C.L.

    1986-12-01

    A simulator of reactive chemical transport has been constructed with the capabilities of treating variable temperatures and variable oxidation potentials within a single simulation. Homogeneous and heterogeneous chemical reactions are simulated at temperature-dependent equilibrium, and changes of oxidation states of multivalent elements can be simulated during transport. Chemical mass action relations for formation of complexes in the fluid phase are included explicitly within the partial differential equations of transport, and a special algorithm greatly simplifies treatment of reversible precipitation of solid phases. This approach allows direct solution of the complete set of governing equations for concentrations of all aqueous species and solids affected simultaneously by chemical and physical processes. Results of example simulations of transport, along a temperature gradient, of uranium solution species under conditions of varying pH and oxidation potential and with reversible precipitation of uraninite and coffinite are presented. The examples illustrate how inclusion of variable temperature and oxidation potential in numerical simulators can enhance understanding of the chemical mechanisms affecting migration of multivalent waste elements

  18. Solar cycle variations of stratospheric ozone and temperature in simulations of a coupled chemistry-climate model

    Directory of Open Access Journals (Sweden)

    J. Austin

    2007-01-01

    Full Text Available The results from three 45-year simulations of a coupled chemistry climate model are analysed for solar cycle influences on ozone and temperature. The simulations include UV forcing at the top of the atmosphere, which includes a generic 27-day solar rotation effect as well as the observed monthly values of the solar fluxes. The results are analysed for the 27-day and 11-year cycles in temperature and ozone. In accordance with previous results, the 27-day cycle results are in good qualitative agreement with observations, particularly for ozone. However, the results show significant variations, typically a factor of two or more in sensitivity to solar flux, depending on the solar cycle. In the lower and middle stratosphere we show good agreement also between the modelled and observed 11-year cycle results for the ozone vertical profile averaged over low latitudes. In particular, the minimum in solar response near 20 hPa is well simulated. In comparison, experiments of the model with fixed solar phase (solar maximum/solar mean and climatological sea surface temperatures lead to a poorer simulation of the solar response in the ozone vertical profile, indicating the need for variable phase simulations in solar sensitivity experiments. The role of sea surface temperatures and tropical upwelling in simulating the ozone minimum response are also discussed.

  19. Temperature control in molecular dynamic simulations of non-equilibrium processes

    International Nuclear Information System (INIS)

    Toton, Dawid; Lorenz, Christian D; Rompotis, Nikolaos; Martsinovich, Natalia; Kantorovich, Lev

    2010-01-01

    Thermostats are often used in various condensed matter problems, e.g. when a biological molecule undergoes a transformation in a solution, a crystal surface is irradiated with energetic particles, a crack propagates in a solid upon applied stress, two surfaces slide with respect to each other, an excited local phonon dissipates its energy into a crystal bulk, and so on. In all of these problems, as well as in many others, there is an energy transfer between different local parts of the entire system kept at a constant temperature. Very often, when modelling such processes using molecular dynamics simulations, thermostatting is done using strictly equilibrium approaches serving to describe the NVT ensemble. In this paper we critically discuss the applicability of such approaches to non-equilibrium problems, including those mentioned above, and stress that the correct temperature control can only be achieved if the method is based on the generalized Langevin equation (GLE). Specifically, we emphasize that a meaningful compromise between computational efficiency and a physically appropriate implementation of the NVT thermostat can be achieved, at least for solid state and surface problems, if the so-called stochastic boundary conditions (SBC), recently derived from the GLE (Kantorovich and Rompotis 2008 Phys. Rev. B 78 094305), are used. For SBC, the Langevin thermostat is only applied to the outer part of the simulated fragment of the entire system which borders the surrounding environment (not considered explicitly) serving as a heat bath. This point is illustrated by comparing the performance of the SBC and some of the equilibrium thermostats in two problems: (i) irradiation of the Si(001) surface with an energetic CaF 2 molecule using an ab initio density functional theory based method, and (ii) the tribology of two amorphous SiO 2 surfaces coated with self-assembled monolayers of methyl-terminated hydrocarbon alkoxylsilane molecules using a classical atomistic

  20. High Pressure Soxhlet Type Leachability testing device and leaching test of simulated high-level waste glass at high temperature

    International Nuclear Information System (INIS)

    Senoo, Muneaki; Banba, Tsunetaka; Tashiro, Shingo; Shimooka, Kenji; Araki, Kunio

    1979-11-01

    A High Pressure Soxhlet Type Leachability Testing Device (HIPSOL) was developed to evaluate long-period stability of high-level waste (HLW) solids. For simulated HLW solids, temperature dependency of the leachability was investigated at higher temperatures from 100 0 C to 300 0 C at 80 atm. Leachabilities of cesium and sodium at 295 0 C were 20 and 7 times higher than at 100 0 C, respectively. In the repository, the temperatures around solidified products may be hundred 0 C. It is essential to test them at such elevated temperatures. HIPSOL is also usable for accelerated test to evaluate long-period leaching behavior of HLW products. (author)

  1. High resolution temperature mapping of gas turbine combustor simulator exhaust with femtosecond laser induced fiber Bragg gratings

    Science.gov (United States)

    Walker, Robert B.; Yun, Sangsig; Ding, Huimin; Charbonneau, Michel; Coulas, David; Lu, Ping; Mihailov, Stephen J.; Ramachandran, Nanthan

    2017-04-01

    Femtosecond infrared (fs-IR) laser written fiber Bragg gratings (FBGs), have demonstrated great potential for extreme sensing. Such conditions are inherent in advanced gas turbine engines under development to reduce greenhouse gas emissions; and the ability to measure temperature gradients in these harsh environments is currently limited by the lack of sensors and controls capable of withstanding the high temperature, pressure and corrosive conditions present. This paper discusses fabrication and deployment of several fs-IR written FBG arrays, for monitoring exhaust temperature gradients of a gas turbine combustor simulator. Results include: contour plots of measured temperature gradients, contrast with thermocouple data.

  2. Development of the unfolding procedures in fast neutron scintillation spectrometry; Razvoj unfolding procedura u scintilacionoj spektrometriji brzih neutrona

    Energy Technology Data Exchange (ETDEWEB)

    Marinkovic, P [Elektrotehnicki fakultet, Belgrade (Yugoslavia)

    1988-07-01

    Two unfolding procedures have been developed for obtaining fast neutron spectrum from proton-recoil spectrum assigned for spectrometry with organic scintillators. First is the method of differentiation of proton-recoil spectrum, and the second is the method based on solution of integral equation of Fredholm of first kind. (author)

  3. Flow distribution of pebble bed high temperature gas cooled reactors using large eddy simulation

    International Nuclear Information System (INIS)

    Gokhan Yesilyurt; Hassan, Y.A.

    2003-01-01

    A High Temperature Gas-cooled Reactor (HTGR) is one of the renewed reactor designs to play a role in nuclear power generation. This reactor design concepts is currently under consideration and development worldwide. Since the HTGR concept offers inherent safety, has a very flexible fuel cycle with capability to achieve high burnup levels, and provides good thermal efficiency of power plant, it can be considered for further development and improvement as a reactor concept of generation IV. The combination of coated particle fuel, inert helium gas as coolant and graphite moderated reactor makes it possible to operate at high temperature yielding a high efficiency. In this study the simulation of turbulent transport for the gas through the gaps of the spherical fuel elements (fuel pebbles) will be performed. This will help in understanding the highly three-dimensional, complex flow phenomena in pebble bed caused by flow curvature. Under these conditions, heat transfer in both laminar and turbulent flows varies noticeably around curved surfaces. Curved flows would be present in the presence of contiguous curved surfaces. In the case of a laminar flow and of an appreciable effect of thermogravitional forces, the Nusselt (Nu) number depends significantly on the curvature shape of the surface. It changes with order of 10 times. The flow passages through the gap between the fuel balls have concave and convex configurations. Here the action of the centrifugal forces manifests itself differently on convex and concave parts of the flow path (suppression or stimulation of turbulence). The flow of this type has distinctive features. In such flow there is a pressure gradient, which strongly affects the boundary layer behavior. The transition from a laminar to turbulent flow around this curved flow occurs at deferent Reynolds (Re) numbers. Consequently, noncircular curved flows as in the pebble-bed situation, in detailed local sense, is interesting to be investigated. To the

  4. Analytical solution and numerical simulation of the liquid nitrogen freezing-temperature field of a single pipe

    Science.gov (United States)

    Cai, Haibing; Xu, Liuxun; Yang, Yugui; Li, Longqi

    2018-05-01

    Artificial liquid nitrogen freezing technology is widely used in urban underground engineering due to its technical advantages, such as simple freezing system, high freezing speed, low freezing temperature, high strength of frozen soil, and absence of pollution. However, technical difficulties such as undefined range of liquid nitrogen freezing and thickness of frozen wall gradually emerge during the application process. Thus, the analytical solution of the freezing-temperature field of a single pipe is established considering the freezing temperature of soil and the constant temperature of freezing pipe wall. This solution is then applied in a liquid nitrogen freezing project. Calculation results show that the radius of freezing front of liquid nitrogen is proportional to the square root of freezing time. The radius of the freezing front also decreases with decreased the freezing temperature, and the temperature gradient of soil decreases with increased distance from the freezing pipe. The radius of cooling zone in the unfrozen area is approximately four times the radius of the freezing front. Meanwhile, the numerical simulation of the liquid nitrogen freezing-temperature field of a single pipe is conducted using the Abaqus finite-element program. Results show that the numerical simulation of soil temperature distribution law well agrees with the analytical solution, further verifies the reliability of the established analytical solution of the liquid nitrogen freezing-temperature field of a single pipe.

  5. Mechanism of Protein Denaturation: Partial Unfolding of the P22 Coat Protein I-Domain by Urea Binding

    Science.gov (United States)

    Newcomer, Rebecca L.; Fraser, LaTasha C.R.; Teschke, Carolyn M.; Alexandrescu, Andrei T.

    2015-01-01

    The I-domain is an insertion domain of the bacteriophage P22 coat protein that drives rapid folding and accounts for over half of the stability of the full-length protein. We sought to determine the role of hydrogen bonds (H-bonds) in the unfolding of the I-domain by examining 3JNC’ couplings transmitted through H-bonds, the temperature and urea-concentration dependence of 1HN and 15N chemical shifts, and native-state hydrogen exchange at urea concentrations where the domain is predominantly folded. The native-state hydrogen-exchange data suggest that the six-stranded β-barrel core of the I-domain is more stable against unfolding than a smaller subdomain comprised of a short α-helix and three-stranded β-sheet. H-bonds, separately determined from solvent protection and 3JNC’ H-bond couplings, are identified with an accuracy of 90% by 1HN temperature coefficients. The accuracy is improved to 95% when 15N temperature coefficients are also included. In contrast, the urea dependence of 1HN and 15N chemical shifts is unrelated to H-bonding. The protein segments with the largest chemical-shift changes in the presence of urea show curved or sigmoidal titration curves suggestive of direct urea binding. Nuclear Overhauser effects to urea for these segments are also consistent with specific urea-binding sites in the I-domain. Taken together, the results support a mechanism of urea unfolding in which denaturant binds to distinct sites in the I-domain. Disordered segments bind urea more readily than regions in stable secondary structure. The locations of the putative urea-binding sites correlate with the lower stability of the structure against solvent exchange, suggesting that partial unfolding of the structure is related to urea accessibility. PMID:26682823

  6. Computer simulation of the effect of temperature on pH.

    Science.gov (United States)

    Kipp, J E; Schuck, D F

    1995-11-01

    The effect of temperature on solution pH was simulated by computer (program PHTEMP). We have determined that the change in pH due to shifts in acid-base equilibria [delta pH = pH(60 degrees C) - pH(25 degrees C)] can be substantial for compounds such as aliphatic amines that have high enthalpies for acid dissociation. This is of particular significance during elevated temperature experiments in which changes in the pKa values of formulation components, and hence the solution pH, can accelerate decomposition as compared to those formulations where sensitive functionality is absent. PHTEMP afforded the following results at initial pH = 7 (25 degrees C): (a) 0.1 M triethylamine (delta H zero = 10.4 kcal/mol) delta pH approximately -0.8; (b) 0.1 M acetic acid (delta H zero = -0.1 kcal/mol) delta pH approximately 0; (c) 0.1 M sulfuric acid (delta H zero 1 = -12 kcal/mol; delta H zero 2 = -5.4 kcal/mol) delta pH approximately -0.4. Solutions of general pharmaceutical interest were also studied and included a 12-component amino acid mixture, 0.1 M glycine, and 0.1 M triethylamine in either 0.02 M citric acid or 0.05 M TRIS buffer. In each case the pH change with temperature was dependent on the concentrations of components, the enthalpies for each acid dissociation, and the starting pH. At lower pH ( 9). These results are interpreted as the effect of a relative change in hydronium ion activity, delta H+/H+(initial), due to temperature-induced shifts in equilibria (acid dissociation, water autoprotolysis). This relative change must become larger as H+ decreases (pH increases). The output of PHTEMP was experimentally verified with 0.1 M glycine and with a multiple component amino acid solution. In both cases, agreement with prediction was excellent. The results of this investigation underscore the need to critically review formulation choices for both thermodynamic and traditional kinetic effects on the resulting product stability.

  7. A simulation of the temperature overshoot observed at high burnup in annular fuel pellets

    International Nuclear Information System (INIS)

    Baron, D.; Couty, J.C.

    1997-01-01

    Instrumented experiments have been carried out in recent years to calibrate and improve temperature calculations at high burnup in PWR nuclear fuel rods. The introduction of a thermocouple in the fuel stack allows the experiment to record the centre-line temperature all along the irradiation or re-irradiation. The results obtained on fresh fuel have not revealed any abnormal behavior as have observations done on high burnup rods. In this case, a sudden overshoot has been recorded on the thermocouple temperature above an average power threshold. Several hypotheses have been suggested. Only two seem to be acceptable: one in relation to an effect of grain decohesion, another based on a modification of fuel chemistry. The apparent reversibility of the phenomena when power decreases led us to prefer the first explanation. Indeed, the introduction of a thermocouple means that annular fuel pellets must be used. These are either initially manufactured with a central hole or drilled after base irradiation, using the ''RISOE'' technique. One must bear in mind that the use of such annular pellets drastically changes the crack pattern as irradiation proceeds. This is due to a different stress field which, combined with a weakening of the grain binding energy, leads to a partial grain decohesion on the inner face of the annular pellet. Modification of the grain binding energy is related to the presence of an increasing local population of gas bubbles and metallic precipitates at grain boundaries, as swelling creates intergranular local stresses which also could probably enhance the grain decohesion process. This grain decohesion concerns a 250 to 350 μm depth and shows a narrow cracks network through which released fission gas can flow, temporarily pushing the resident helium gas out. The low conductivity of these gaseous fission products and the numerous gas layers created this way could partly explain the unexpected temperatures measured in high burnup fuels. The purpose of

  8. Temperature simulations in hyperthermia treatment planning of the head and neck region. Rigorous optimization of tissue properties

    International Nuclear Information System (INIS)

    Verhaart, Rene F.; Rijnen, Zef; Verduijn, Gerda M.; Paulides, Margarethus M.; Fortunati, Valerio; Walsum, Theo van; Veenland, Jifke F.

    2014-01-01

    Hyperthermia treatment planning (HTP) is used in the head and neck region (H and N) for pretreatment optimization, decision making, and real-time HTP-guided adaptive application of hyperthermia. In current clinical practice, HTP is based on power-absorption predictions, but thermal dose-effect relationships advocate its extension to temperature predictions. Exploitation of temperature simulations requires region- and temperature-specific thermal tissue properties due to the strong thermoregulatory response of H and N tissues. The purpose of our work was to develop a technique for patient group-specific optimization of thermal tissue properties based on invasively measured temperatures, and to evaluate the accuracy achievable. Data from 17 treated patients were used to optimize the perfusion and thermal conductivity values for the Pennes bioheat equation-based thermal model. A leave-one-out approach was applied to accurately assess the difference between measured and simulated temperature (∇T). The improvement in ∇T for optimized thermal property values was assessed by comparison with the ∇T for values from the literature, i.e., baseline and under thermal stress. The optimized perfusion and conductivity values of tumor, muscle, and fat led to an improvement in simulation accuracy (∇T: 2.1 ± 1.2 C) compared with the accuracy for baseline (∇T: 12.7 ± 11.1 C) or thermal stress (∇T: 4.4 ± 3.5 C) property values. The presented technique leads to patient group-specific temperature property values that effectively improve simulation accuracy for the challenging H and N region, thereby making simulations an elegant addition to invasive measurements. The rigorous leave-one-out assessment indicates that improvements in accuracy are required to rely only on temperature-based HTP in the clinic. (orig.) [de

  9. 'In-beam' simulation of high temperature helium embrittlement of DIN 1.4970 austenitic stainless steel

    International Nuclear Information System (INIS)

    Schroeder, H.; Batfalsky, P.

    1982-01-01

    This work describes a facility for high temperature creep rupture tests during homogeneous helium implantation. This 'in-beam' creep testing facility is used to simulate helium embrittlement effects which will be very important for first wall materials of future fusion reactors operated at high temperatures. First results for DIN 1.4970 austenitic stainless steel clearly demonstrate differences between samples 'in-beam' tested at 1073 K and those creep tested at the same temperature after room temperature helium implantation. The specimens ruptured 'in-beam' have much shorter lifetimes and lower ductility than the specimens tested after room temperature implantation. There are also differences in the microstructures, concerning helium bubble sizes and densities in matrix and grain boundaries. These microstructural differences may be a key for the understanding of the more severe helium embrittlement effects 'in-beam' as compared to creep tests performed after room temperature implantation. (orig.)

  10. Numerical simulation of temperature distribution in cylindrical ilmenite (FeTiO3) due to microwave heating

    Science.gov (United States)

    Hidayat, Mas Irfan P.; Fellicia, Dian Mughni; Rafandi, Ferdiansyah Iqbal

    2018-04-01

    Microwave assisted heating has been extensively used in materials processing particularly in extraction of TiO2 from Ilmenite (FeTiO3) minerals. Nevertheless, this method could generate non-uniform temperature distribution during the heating process. The observation of this phenomena in cylindrical ilmenite has been conducted by numerical simulation using finite element method according to the Poynthing's theorem. Four different cylinders with variation on its height were simulated in ANSYS 17 with input microwave power of 5.5 Kw. The results indicated that height of heated object could vigorously influence the uniformity of temperature inside the body.

  11. Study on Real-Time Simulation Analysis and Inverse Analysis System for Temperature and Stress of Concrete Dam

    Directory of Open Access Journals (Sweden)

    Lei Zhang

    2015-01-01

    Full Text Available In the concrete dam construction, it is very necessary to strengthen the real-time monitoring and scientific management of concrete temperature control. This paper constructs the analysis and inverse analysis system of temperature stress simulation, which is based on various useful data collected in real time in the process of concrete construction. The system can produce automatically data file of temperature and stress calculation and then achieve the remote real-time simulation calculation of temperature stress by using high performance computing techniques, so the inverse analysis can be carried out based on a basis of monitoring data in the database; it fulfills the automatic feedback calculation according to the error requirement and generates the corresponding curve and chart after the automatic processing and analysis of corresponding results. The system realizes the automation and intellectualization of complex data analysis and preparation work in simulation process and complex data adjustment in the inverse analysis process, which can facilitate the real-time tracking simulation and feedback analysis of concrete temperature stress in construction process and enable you to discover problems timely, take measures timely, and adjust construction scheme and can well instruct you how to ensure project quality.

  12. The influence of air temperature inversions on snowmelt and glacier mass-balance simulations, Ammassalik island, SE Greenland

    Energy Technology Data Exchange (ETDEWEB)

    Mernild, Sebastian Haugard [Los Alamos National Laboratory; Liston, Glen [COLORADO STATE UNIV.

    2009-01-01

    In many applications, a realistic description of air temperature inversions is essential for accurate snow and glacier ice melt, and glacier mass-balance simulations. A physically based snow-evolution modeling system (SnowModel) was used to simulate eight years (1998/99 to 2005/06) of snow accumulation and snow and glacier ice ablation from numerous small coastal marginal glaciers on the SW-part of Ammassalik Island in SE Greenland. These glaciers are regularly influenced by inversions and sea breezes associated with the adjacent relatively low temperature and frequently ice-choked fjords and ocean. To account for the influence of these inversions on the spatiotemporal variation of air temperature and snow and glacier melt rates, temperature inversion routines were added to MircoMet, the meteorological distribution sub-model used in SnowModel. The inversions were observed and modeled to occur during 84% of the simulation period. Modeled inversions were defined not to occur during days with strong winds and high precipitation rates due to the potential of inversion break-up. Field observations showed inversions to extend from sea level to approximately 300 m a.s.l., and this inversion level was prescribed in the model simulations. Simulations with and without the inversion routines were compared. The inversion model produced air temperature distributions with warmer lower elevation areas and cooler higher elevation areas than without inversion routines due to the use of cold sea-breeze base temperature data from underneath the inversion. This yielded an up to 2 weeks earlier snowmelt in the lower areas and up to 1 to 3 weeks later snowmelt in the higher elevation areas of the simulation domain. Averaged mean annual modeled surface mass-balance for all glaciers (mainly located above the inversion layer) was -720 {+-} 620 mm w.eq. y{sup -1} for inversion simulations, and -880 {+-} 620 mm w.eq. y{sup -1} without the inversion routines, a difference of 160 mm w.eq. y

  13. Steady state RANS simulations of temperature fluctuations in single phase turbulent mixing

    International Nuclear Information System (INIS)

    Kickhofel, J.; Fokken, J.; Kapulla, R.; Prasser, H. M.

    2012-01-01

    Single phase turbulent mixing in nuclear power plant circuits where a strong temperature gradient is present is known to precipitate pipe failure due to thermal fatigue. Experiments in a square mixing channel offer the opportunity to study the phenomenon under simple and easily reproducible boundary conditions. Measurements of this kind have been performed extensively at the Paul Scherrer Inst. in Switzerland with a high density of instrumentation in the Generic Mixing Experiment (GEMIX). As a fundamental mixing phenomena study closely related to the thermal fatigue problem, the experimental results from GEMIX are valuable for the validation of CFD codes striving to accurately simulate both the temperature and velocity fields in single phase turbulent mixing. In the experiments two iso-kinetic streams meet at a shallow angle of 3 degrees and mix in a straight channel of square cross-section under various degrees of density, temperature, and viscosity stratification over a range of Reynolds numbers ranging from 5*10 3 to 1*10 5 . Conductivity measurements, using wire-mesh and wall sensors, as well as optical measurements, using particle image velocimetry, were conducted with high temporal and spatial resolutions (up to 2.5 kHz and 1 mm in the case of the wire mesh sensor) in the mixing zone, downstream of a splitter plate. The present paper communicates the results of RANS modeling of selected GEMIX tests. Steady-state CFD calculations using a RANS turbulence model represent an inexpensive method for analyzing large and complex components in commercial nuclear reactors, such as the downcomer and reactor pressure vessel heads. Crucial to real world applicability, however, is the ability to model turbulent heat fluctuations in the flow; the Turbulent Heat Flux Transport model developed by ANSYS CFX is capable, by implementation of a transport equation for turbulent heat fluxes, of readily modeling these values. Furthermore, the closure of the turbulent heat flux

  14. Constraining snowmelt in a temperature-index model using simulated snow densities

    KAUST Repository

    Bormann, Kathryn J.; Evans, Jason P.; McCabe, Matthew

    2014-01-01

    Current snowmelt parameterisation schemes are largely untested in warmer maritime snowfields, where physical snow properties can differ substantially from the more common colder snow environments. Physical properties such as snow density influence the thermal properties of snow layers and are likely to be important for snowmelt rates. Existing methods for incorporating physical snow properties into temperature-index models (TIMs) require frequent snow density observations. These observations are often unavailable in less monitored snow environments. In this study, previous techniques for end-of-season snow density estimation (Bormann et al., 2013) were enhanced and used as a basis for generating daily snow density data from climate inputs. When evaluated against 2970 observations, the snow density model outperforms a regionalised density-time curve reducing biases from -0.027gcm-3 to -0.004gcm-3 (7%). The simulated daily densities were used at 13 sites in the warmer maritime snowfields of Australia to parameterise snowmelt estimation. With absolute snow water equivalent (SWE) errors between 100 and 136mm, the snow model performance was generally lower in the study region than that reported for colder snow environments, which may be attributed to high annual variability. Model performance was strongly dependent on both calibration and the adjustment for precipitation undercatch errors, which influenced model calibration parameters by 150-200%. Comparison of the density-based snowmelt algorithm against a typical temperature-index model revealed only minor differences between the two snowmelt schemes for estimation of SWE. However, when the model was evaluated against snow depths, the new scheme reduced errors by up to 50%, largely due to improved SWE to depth conversions. While this study demonstrates the use of simulated snow density in snowmelt parameterisation, the snow density model may also be of broad interest for snow depth to SWE conversion. Overall, the

  15. Constraining snowmelt in a temperature-index model using simulated snow densities

    KAUST Repository

    Bormann, Kathryn J.

    2014-09-01

    Current snowmelt parameterisation schemes are largely untested in warmer maritime snowfields, where physical snow properties can differ substantially from the more common colder snow environments. Physical properties such as snow density influence the thermal properties of snow layers and are likely to be important for snowmelt rates. Existing methods for incorporating physical snow properties into temperature-index models (TIMs) require frequent snow density observations. These observations are often unavailable in less monitored snow environments. In this study, previous techniques for end-of-season snow density estimation (Bormann et al., 2013) were enhanced and used as a basis for generating daily snow density data from climate inputs. When evaluated against 2970 observations, the snow density model outperforms a regionalised density-time curve reducing biases from -0.027gcm-3 to -0.004gcm-3 (7%). The simulated daily densities were used at 13 sites in the warmer maritime snowfields of Australia to parameterise snowmelt estimation. With absolute snow water equivalent (SWE) errors between 100 and 136mm, the snow model performance was generally lower in the study region than that reported for colder snow environments, which may be attributed to high annual variability. Model performance was strongly dependent on both calibration and the adjustment for precipitation undercatch errors, which influenced model calibration parameters by 150-200%. Comparison of the density-based snowmelt algorithm against a typical temperature-index model revealed only minor differences between the two snowmelt schemes for estimation of SWE. However, when the model was evaluated against snow depths, the new scheme reduced errors by up to 50%, largely due to improved SWE to depth conversions. While this study demonstrates the use of simulated snow density in snowmelt parameterisation, the snow density model may also be of broad interest for snow depth to SWE conversion. Overall, the

  16. Observing Ice Sublimation From Water-Doped Lunar Simulant at Cryogenic Temperatures

    Science.gov (United States)

    Roush, T. L.; Teodoro, L. F. A.; Colaprete, A.; Cook, A. M.; Elphic, R.

    2018-01-01

    NASA's Resource Prospector (RP) mission is intended to characterize the three-dimensional nature of volatiles in lunar polar and permanently shadowed regions. The Near-Infrared Volatile Spectrometer System (NIRVSS) observes while a drill penetrates to a maximum depth of 1 m. Any 10 cm increment of soil identified as containing water ice can be delivered to a heating crucible with the evolved gas delivered to a gas chromatograph / mass spectrometer. NIRVSS consists of two components; a spectrometer box (SB) and bracket assembly (BA), connected by two fiber optic cables. The SB contains separate short- and long-wavelength spectrometers, SW and LW respectively, that collectively span the 1600-3400 nm range. The BA contains an IR emitter (lamp), drill observation camera (DOC, 2048 x 2048 CMOS detector), 8 different wavelength LEDs, and a longwave calibration sensor (LCS) measuring the surface emissivity at four IR wavelengths. Tests of various RP sub-systems have been under-taken in a large cryo-vacuum chamber at Glenn Re-search Center. The chamber accommodates a tube (1.2 m high x 25.4 cm diameter) filled with lunar simulant, NU-LHT-3M, prepared with known abundances of water. Thermocouples are embedded at different depths, and also across the surface of the soil tube. In the chamber the tube is cooled with LN2 as the pressure is reduced to approx. 5-6x10(exp -6) Torr. For the May 2016 tests two soil tubes were prepared with initially 2.5 Wt.% water. The shroud surrounding the soil tube was held at different temperatures for each tube to simulate a warm and cold lunar environment. Table 1 provides a summary of experimental conditions and Figure 1 shows the nominal view of the NIRVSS components, the drill foot, and the top of the soil tube. Once the average soil temperature reached approx. 178 K, drilling commenced. During drilling activities NIRVSS was alternating between obtaining spectra and obtaining images. Here we discuss NIRVSS spectral data obtained during

  17. Optimization of tissue physical parameters for accurate temperature estimation from finite-element simulation of radiofrequency ablation

    International Nuclear Information System (INIS)

    Subramanian, Swetha; Mast, T Douglas

    2015-01-01

    Computational finite element models are commonly used for the simulation of radiofrequency ablation (RFA) treatments. However, the accuracy of these simulations is limited by the lack of precise knowledge of tissue parameters. In this technical note, an inverse solver based on the unscented Kalman filter (UKF) is proposed to optimize values for specific heat, thermal conductivity, and electrical conductivity resulting in accurately simulated temperature elevations. A total of 15 RFA treatments were performed on ex vivo bovine liver tissue. For each RFA treatment, 15 finite-element simulations were performed using a set of deterministically chosen tissue parameters to estimate the mean and variance of the resulting tissue ablation. The UKF was implemented as an inverse solver to recover the specific heat, thermal conductivity, and electrical conductivity corresponding to the measured area of the ablated tissue region, as determined from gross tissue histology. These tissue parameters were then employed in the finite element model to simulate the position- and time-dependent tissue temperature. Results show good agreement between simulated and measured temperature. (note)

  18. Optimization of tissue physical parameters for accurate temperature estimation from finite-element simulation of radiofrequency ablation.

    Science.gov (United States)

    Subramanian, Swetha; Mast, T Douglas

    2015-10-07

    Computational finite element models are commonly used for the simulation of radiofrequency ablation (RFA) treatments. However, the accuracy of these simulations is limited by the lack of precise knowledge of tissue parameters. In this technical note, an inverse solver based on the unscented Kalman filter (UKF) is proposed to optimize values for specific heat, thermal conductivity, and electrical conductivity resulting in accurately simulated temperature elevations. A total of 15 RFA treatments were performed on ex vivo bovine liver tissue. For each RFA treatment, 15 finite-element simulations were performed using a set of deterministically chosen tissue parameters to estimate the mean and variance of the resulting tissue ablation. The UKF was implemented as an inverse solver to recover the specific heat, thermal conductivity, and electrical conductivity corresponding to the measured area of the ablated tissue region, as determined from gross tissue histology. These tissue parameters were then employed in the finite element model to simulate the position- and time-dependent tissue temperature. Results show good agreement between simulated and measured temperature.

  19. Correction of MHS Viscosimetric Constants upon Numerical Simulation of Temperature Induced Degradation Kinetic of Chitosan Solutions

    Directory of Open Access Journals (Sweden)

    Vincenzo Maria De Benedictis

    2016-05-01

    Full Text Available The Mark–Houwink–Sakurada (MHS equation allows for estimation of rheological properties, if the molecular weight is known along with good understanding of the polymer conformation. The intrinsic viscosity of a polymer solution is related to the polymer molecular weight according to the MHS equation, where the value of the constants is related to the specific solvent and its concentration. However, MHS constants do not account for other characteristics of the polymeric solutions, i.e., Deacetilation Degree (DD when the solute is chitosan. In this paper, the degradation of chitosan in different acidic environments by thermal treatment is addressed. In particular, two different solutions are investigated (used as solvent acetic or hydrochloric acid with different concentrations used for the preparation of chitosan solutions. The samples were treated at different temperatures (4, 30, and 80 °C and time points (3, 6 and 24 h. Rheological, Gel Permeation Chromatography (GPC, Fourier Transform Infrared Spectroscopy (FT-IR, Differential Scanning Calorimetry (DSC and Thermal Gravimetric Analyses (TGA were performed in order to assess the degradation rate of the polymer backbones. Measured values of molecular weight have been integrated in the simulation of the batch degradation of chitosan solutions for evaluating MHS coefficients to be compared with their corresponding experimental values. Evaluating the relationship between the different parameters used in the preparation of chitosan solutions (e.g., temperature, time, acid type and concentration, and their contribution to the degradation of chitosan backbone, it is important to have a mathematical frame that could account for phenomena involved in polymer degradation that go beyond the solvent-solute combination. Therefore, the goal of the present work is to propose an integration of MHS coefficients for chitosan solutions that contemplate a deacetylation degree for chitosan systems or a more

  20. Evaluation of unrestrained replica-exchange simulations using dynamic walkers in temperature space for protein structure refinement.

    Directory of Open Access Journals (Sweden)

    Mark A Olson

    Full Text Available A central problem of computational structural biology is the refinement of modeled protein structures taken from either comparative modeling or knowledge-based methods. Simulations are commonly used to achieve higher resolution of the structures at the all-atom level, yet methodologies that consistently yield accurate results remain elusive. In this work, we provide an assessment of an adaptive temperature-based replica exchange simulation method where the temperature clients dynamically walk in temperature space to enrich their population and exchanges near steep energetic barriers. This approach is compared to earlier work of applying the conventional method of static temperature clients to refine a dataset of conformational decoys. Our results show that, while an adaptive method has many theoretical advantages over a static distribution of client temperatures, only limited improvement was gained from this strategy in excursions of the downhill refinement regime leading to an increase in the fraction of native contacts. To illustrate the sampling differences between the two simulation methods, energy landscapes are presented along with their temperature client profiles.

  1. An unfolding method for high energy physics experiments

    International Nuclear Information System (INIS)

    Blobel, V.

    2002-06-01

    Finite detector resolution and limited acceptance require one to apply unfolding methods in high energy physics experiments. Information on the detector resolution is usually given by a set of Monte Carlo events. Based on the experience with a widely used unfolding program (RUN) a modified method has been developed. The first step of the method is a maximum likelihood fit of the Monte Carlo distributions to the measured distribution in one, two or three dimensions; the finite statistics of the Monte Carlo events is taken into account by the use of Barlow's method with a new method of solution. A clustering method is used before combining bins in sparsely populated areas. In the second step a regularization is applied to the solution, which introduces only a small bias. The regularization parameter is determined from the data after a diagonalization and rotation procedure. (orig.)

  2. FERDO/FERD, Unfolding of Pulse-Height Spectrometer Spectra

    International Nuclear Information System (INIS)

    Rust, B.W.; Ingersoll, D.T.; Burrus, W.R.

    1985-01-01

    1 - Description of problem or function: FERDO and FERD are unfolding codes which can be used to correct observed pulse-height distributions for the non-ideal response of a pulse-height spectrometer or to solve poorly conditioned linear equations. 2 - Method of solution: It is assumed that the response of the spectrometer is given by Ax = b, where A is the spectrometer response function matrix, x is the unknown spectrum, and b is the pulse-height distribution. FERDO does not resolve directly for x but instead solves for p = Wx, where W is a 'window function matrix'. Typically, W is the resolution function of an ideal spectrometer which has a single Gaussian response. The effective resolution of the unfolding solution may be varied by the choice of W. Confidence intervals are found for each element of the solution p

  3. Plant transducers of the endoplasmic reticulum unfolded protein response

    KAUST Repository

    Iwata, Yuji; Koizumi, Nozomu

    2012-01-01

    The unfolded protein response (UPR) activates a set of genes to overcome accumulation of unfolded proteins in the endoplasmic reticulum (ER), a condition termed ER stress, and constitutes an essential part of ER protein quality control that ensures efficient maturation of secretory and membrane proteins in eukaryotes. Recent studies on Arabidopsis and rice identified the signaling pathway in which the ER membrane-localized ribonuclease IRE1 (inositol-requiring enzyme 1) catalyzes unconventional cytoplasmic splicing of mRNA, thereby producing the active transcription factor Arabidopsis bZIP60 (basic leucine zipper 60) and its ortholog in rice. Here we review recent findings identifying the molecular components of the plant UPR, including IRE1/bZIP60 and the membrane-bound transcription factors bZIP17 and bZIP28, and implicating its importance in several physiological phenomena such as pathogen response. © 2012 Elsevier Ltd.

  4. Plant transducers of the endoplasmic reticulum unfolded protein response

    KAUST Repository

    Iwata, Yuji

    2012-12-01

    The unfolded protein response (UPR) activates a set of genes to overcome accumulation of unfolded proteins in the endoplasmic reticulum (ER), a condition termed ER stress, and constitutes an essential part of ER protein quality control that ensures efficient maturation of secretory and membrane proteins in eukaryotes. Recent studies on Arabidopsis and rice identified the signaling pathway in which the ER membrane-localized ribonuclease IRE1 (inositol-requiring enzyme 1) catalyzes unconventional cytoplasmic splicing of mRNA, thereby producing the active transcription factor Arabidopsis bZIP60 (basic leucine zipper 60) and its ortholog in rice. Here we review recent findings identifying the molecular components of the plant UPR, including IRE1/bZIP60 and the membrane-bound transcription factors bZIP17 and bZIP28, and implicating its importance in several physiological phenomena such as pathogen response. © 2012 Elsevier Ltd.

  5. Unfolding education for sustainable development as didactic thinking and practice

    DEFF Research Database (Denmark)

    Madsen, Katrine Dahl

    2013-01-01

    This article’s primary objective is to unfold how teachers translate education for sustainable development (ESD) in a school context. The article argues that exploring tensions, ruptures and openings apparent in this meeting is crucial for the development of existing teaching practices in relatio...... the analytical foundation; thus it is the practices as seen from the ‘inside’. Furthermore, ESD practices are considered in a broader societal perspective, pointing to the critical power of the practice lens....

  6. STRUCTURAL ANALYSIS, GEOMETRY AND STATICS OF A COACH UNFOLDING MECHANISM

    Directory of Open Access Journals (Sweden)

    Ovidiu ANTONESCU

    2016-05-01

    Full Text Available Starting from the constructive scheme of the mechanism, the kinematic scheme is drawn in three distinct positions (folded, middle and unfolded. By means of this scheme the mobility of the mechanism is calculated and the structural-topological formula of it is obtained. In the last section of the paper an algorithm of geometric calculus has been elaborated, starting from a kinematic link articulated to the base, element which is considered the driving component.

  7. Joint mapping of genes and conditions via multidimensional unfolding analysis

    Directory of Open Access Journals (Sweden)

    Engelen Kristof

    2007-06-01

    Full Text Available Abstract Background Microarray compendia profile the expression of genes in a number of experimental conditions. Such data compendia are useful not only to group genes and conditions based on their similarity in overall expression over profiles but also to gain information on more subtle relations between genes and conditions. Getting a clear visual overview of all these patterns in a single easy-to-grasp representation is a useful preliminary analysis step: We propose to use for this purpose an advanced exploratory method, called multidimensional unfolding. Results We present a novel algorithm for multidimensional unfolding that overcomes both general problems and problems that are specific for the analysis of gene expression data sets. Applying the algorithm to two publicly available microarray compendia illustrates its power as a tool for exploratory data analysis: The unfolding analysis of a first data set resulted in a two-dimensional representation which clearly reveals temporal regulation patterns for the genes and a meaningful structure for the time points, while the analysis of a second data set showed the algorithm's ability to go beyond a mere identification of those genes that discriminate between different patient or tissue types. Conclusion Multidimensional unfolding offers a useful tool for preliminary explorations of microarray data: By relying on an easy-to-grasp low-dimensional geometric framework, relations among genes, among conditions and between genes and conditions are simultaneously represented in an accessible way which may reveal interesting patterns in the data. An additional advantage of the method is that it can be applied to the raw data without necessitating the choice of suitable genewise transformations of the data.

  8. Directional Unfolded Source Term (DUST) for Compton Cameras.

    Energy Technology Data Exchange (ETDEWEB)

    Mitchell, Dean J.; Mitchell, Dean J.; Horne, Steven M.; O' Brien, Sean; Thoreson, Gregory G

    2018-03-01

    A Directional Unfolded Source Term (DUST) algorithm was developed to enable improved spectral analysis capabilities using data collected by Compton cameras. Achieving this objective required modification of the detector response function in the Gamma Detector Response and Analysis Software (GADRAS). Experimental data that were collected in support of this work include measurements of calibration sources at a range of separation distances and cylindrical depleted uranium castings.

  9. Computer simulation of trails on a square lattice. I. Trails at infinite temperature

    International Nuclear Information System (INIS)

    Lim, H.A.; Meirovitch, H.

    1989-01-01

    A trail is a random walk on a lattice for which two bonds are not allowed to overlap. However, the chain may cross itself and one may associate with each such intersection an attractive energy epsilon-c. We study trails at infinite temperature T = ∞ (i.e., trails without attractions) on a square lattice using the scanning simulation method. Our results for the radius of gyration and the end-to-end distance strongly suggest (as do previous studies) that the shape exponent is ν = 0.75, similar to that for self-avoiding walks (SAW's). We obtain significantly more accurate estimates than have been obtained before for the entropy exponent γ = 1.350 +- 0.012 and for the effective growth parameter μ = 2.720 58 +- 0.000 20 (95% confidence limit). The persistence length is found to increase with increasing chain length N and the data fit slightly better an exponential function N/sup w/ where w = 0.047 +- 0.009 than a logarithmic one. Guttmann [J. Phys. A 18, 567 (1985)] has shown exactly that trails and SAW's on the hexagonal lattice at T = ∞ have the same exponents. Our results suggest that this is true also for the square lattice

  10. Optimization of expression and purification of human mortalin (Hsp70): Folding/unfolding analysis

    Science.gov (United States)

    Khan, Mohd Shahnawaz; Ahmed, Anwar; Tabrez, Shams; Islam, Badar ul; Rabbani, Nayyar; Malik, Ajamaluddin; Ismael, Mohamad A.; Alsenaidy, Mohammad A.; Alsenaidy, Abdulrahman M.

    2017-12-01

    Human mortalin is a Hsp70 mitochondrial protein that plays an essential role in the biogenesis of mitochondria. The deregulation of mortalin expression and its functions could lead to several age-associated disorders and some types of cancers. In the present study, we optimized the expression and purification of recombinant human mortalin by the use of two-step chromatography. Low temperature (18 °C) and 0.5 mM (IPTG) was required for optimum mortalin expression. Chaperone activity of mortalin was assessed by the citrate synthase and insulin protection assay, which suggested their protective role in mitochondria. Folding and unfolding assessments of mortalin were carried out in the presence of guanidine hydrochloride (GdnHCl) by intrinsic fluorescence measurement, ANS (8-analino 1-nephthlene sulfonic acid) binding and CD (circular dichroism) analysis. Under denaturing conditions, mortalin showed decrease in tryptophan fluorescence intensity along with a red shift of 11 nm. Moreover, ANS binding studies illustrated decrease in hydrophobicity. CD measurement of mortalin showed a predominant helical structure. However, the secondary structure was lost at low concentration of GdnHCl (1 M). We present a simple and robust method to produce soluble mortalin and warranted that chaperones are also susceptible to unfolding and futile to maintain protein homeostasis.

  11. Measurement of the unfolded protein response (UPR) in monocytes.

    LENUS (Irish Health Repository)

    Carroll, Tomás P

    2011-01-01

    In mammalian cells, the primary function of the endoplasmic reticulum (ER) is to synthesize and assemble membrane and secreted proteins. As the main site of protein folding and posttranslational modification in the cell, the ER operates a highly conserved quality control system to ensure only correctly assembled proteins exit the ER and misfolded and unfolded proteins are retained for disposal. Any disruption in the equilibrium of the ER engages a multifaceted intracellular signaling pathway termed the unfolded protein response (UPR) to restore normal conditions in the cell. A variety of pathological conditions can induce activation of the UPR, including neurodegenerative disorders such as Parkinson\\'s disease, metabolic disorders such as atherosclerosis, and conformational disorders such as cystic fibrosis. Conformational disorders are characterized by mutations that modify the final structure of a protein and any cells that express abnormal protein risk functional impairment. The monocyte is an important and long-lived immune cell and acts as a key immunological orchestrator, dictating the intensity and duration of the host immune response. Monocytes expressing misfolded or unfolded protein may exhibit UPR activation and this can compromise the host immune system. Here, we describe in detail methods and protocols for the examination of UPR activation in peripheral blood monocytes. This guide should provide new investigators to the field with a broad understanding of the tools required to investigate the UPR in the monocyte.

  12. Measurement of the unfolded protein response (UPR) in monocytes.

    LENUS (Irish Health Repository)

    Carroll, Tomas P

    2012-02-01

    In mammalian cells, the primary function of the endoplasmic reticulum (ER) is to synthesize and assemble membrane and secreted proteins. As the main site of protein folding and posttranslational modification in the cell, the ER operates a highly conserved quality control system to ensure only correctly assembled proteins exit the ER and misfolded and unfolded proteins are retained for disposal. Any disruption in the equilibrium of the ER engages a multifaceted intracellular signaling pathway termed the unfolded protein response (UPR) to restore normal conditions in the cell. A variety of pathological conditions can induce activation of the UPR, including neurodegenerative disorders such as Parkinson\\'s disease, metabolic disorders such as atherosclerosis, and conformational disorders such as cystic fibrosis. Conformational disorders are characterized by mutations that modify the final structure of a protein and any cells that express abnormal protein risk functional impairment. The monocyte is an important and long-lived immune cell and acts as a key immunological orchestrator, dictating the intensity and duration of the host immune response. Monocytes expressing misfolded or unfolded protein may exhibit UPR activation and this can compromise the host immune system. Here, we describe in detail methods and protocols for the examination of UPR activation in peripheral blood monocytes. This guide should provide new investigators to the field with a broad understanding of the tools required to investigate the UPR in the monocyte.

  13. Neutron spectra unfolding in Bonner spheres spectrometry using neural networks

    International Nuclear Information System (INIS)

    Kardan, M.R.; Setayeshi, S.; Koohi-Fayegh, R.; Ghiassi-Nejad, M.

    2003-01-01

    The neural network method has been used for the unfolding of neutron spectra in neutron spectrometry by Bonner spheres. A back propagation algorithm was used for training of neural networks 4mm x 4 mm bare LiI(Eu) and in a polyethylene sphere set: 2, 3, 4, 5, 6, 7, 8, 10, 12, 18 inch diameter have been used for unfolding of neutron spectra. Neural networks were trained by 199 sets of neutron spectra, which were subdivided into 6, 8, 10, 12, 15 and 20 energy bins and for each of them an appropriate neural network was designed and trained. The validation was performed by the 21 sets of neutron spectra. A neural network with 10 energy bins which had a mean value of error of 6% for dose equivalent estimation of spectra in the validation set showed the best results. The obtained results show that neural networks can be applied as an effective method for unfolding neutron spectra especially when the main target is neutron dosimetry. (author)

  14. Computational simulation of reactive species production by methane-air DBD at high pressure and high temperature

    Science.gov (United States)

    Takana, H.; Tanaka, Y.; Nishiyama, H.

    2012-01-01

    Computational simulations of a single streamer in DBD in lean methane-air mixture at pressure of 1 and 3 atm and temperature of 300 and 500 K were conducted for plasma-enhanced chemical reactions in a closed system. The effects of surrounding pressure and temperature are characterized for reactive species production by a DBD discharge. The results show that the production characteristics of reactive species are strongly influenced by the total gas number density and the higher concentration of reactive species are produced at higher pressure and lower gas temperature for a given initial reduced electric field.

  15. Non-uniform temperature field measurement and simulation of a radio telescope’s main reflector under solar radiation

    International Nuclear Information System (INIS)

    Chen, Deshen; Qian, Hongliang; Wang, Huajie; Zhang, Gang; Fan, Feng; Shen, Shizhao

    2017-01-01

    Highlights: • Solar non-uniform temperature field test of a telescope’s reflector is conducted initially. • Time-varying distribution regularities are analyzed contrastively. • Simulation methods are proposed involving environmental factors and self-shadowing. • Refined discrimination method for the shadow distribution is put forward. • Validity of simulation methods is evaluated with the experimental data. - Abstract: To improve the ability of deep-space exploration, many astronomers around the world are actively engaged in the construction of large-aperture and high-precision radio telescopes. The temperature effect is one of three main factors affecting the reflector accuracy of radio telescopes. To study the daily non-uniform temperature field of the main reflector, experimental studies are first carried out with a 3-m-aperture radio telescope model. According to the test results for 16 working conditions, the distribution rule and time-varying regularity of the daily temperature field are summarized initially. Next, theoretical methods for the temperature field of the main reflector are studied considering multiple environmental parameters and self-shadows. Finally, the validity of the theoretical methods is evaluated with test results. The experimental study demonstrates that the non-uniform temperature distribution of the main reflector truly exists and should not be overlooked, and that the theoretical methods for the reflector temperature field proposed in this paper are effective. The research methods and conclusions can provide valuable references for thermal design, monitoring and control of similar high-precision radio telescopes.

  16. Simulation analysis of temperature control on RCC arch dam of hydropower station

    Science.gov (United States)

    XIA, Shi-fa

    2017-12-01

    The temperature analysis of roller compacted concrete (RCC) dam plays an important role in their design and construction. Based on three-dimensional finite element method, in the computation of temperature field, many cases are included, such as air temperature, elevated temperature by cement hydration heat, concrete temperature during placing, the influence of water in the reservoir, and boundary temperature. According to the corresponding parameters of RCC arch dam, the analysis of temperature field and stress field during the period of construction and operation is performed. The study demonstrates that detailed thermal stress analysis should be performed for RCC dams to provide a basis to minimize and control the occurrence of thermal cracking.

  17. An Efficient Method of Reweighting and Reconstructing Monte Carlo Molecular Simulation Data for Extrapolation to Different Temperature and Density Conditions

    KAUST Repository

    Sun, Shuyu

    2013-06-01

    This paper introduces an efficient technique to generate new molecular simulation Markov chains for different temperature and density conditions, which allow for rapid extrapolation of canonical ensemble averages at a range of temperatures and densities different from the original conditions where a single simulation is conducted. Obtained information from the original simulation are reweighted and even reconstructed in order to extrapolate our knowledge to the new conditions. Our technique allows not only the extrapolation to a new temperature or density, but also the double extrapolation to both new temperature and density. The method was implemented for Lennard-Jones fluid with structureless particles in single-gas phase region. Extrapolation behaviors as functions of extrapolation ranges were studied. Limits of extrapolation ranges showed a remarkable capability especially along isochors where only reweighting is required. Various factors that could affect the limits of extrapolation ranges were investigated and compared. In particular, these limits were shown to be sensitive to the number of particles used and starting point where the simulation was originally conducted.

  18. An Efficient Method of Reweighting and Reconstructing Monte Carlo Molecular Simulation Data for Extrapolation to Different Temperature and Density Conditions

    KAUST Repository

    Sun, Shuyu; Kadoura, Ahmad Salim; Salama, Amgad

    2013-01-01

    This paper introduces an efficient technique to generate new molecular simulation Markov chains for different temperature and density conditions, which allow for rapid extrapolation of canonical ensemble averages at a range of temperatures and densities different from the original conditions where a single simulation is conducted. Obtained information from the original simulation are reweighted and even reconstructed in order to extrapolate our knowledge to the new conditions. Our technique allows not only the extrapolation to a new temperature or density, but also the double extrapolation to both new temperature and density. The method was implemented for Lennard-Jones fluid with structureless particles in single-gas phase region. Extrapolation behaviors as functions of extrapolation ranges were studied. Limits of extrapolation ranges showed a remarkable capability especially along isochors where only reweighting is required. Various factors that could affect the limits of extrapolation ranges were investigated and compared. In particular, these limits were shown to be sensitive to the number of particles used and starting point where the simulation was originally conducted.

  19. A simulation of temperature influence on echolocation click beams of the Indo-Pacific humpback dolphin (Sousa chinensis).

    Science.gov (United States)

    Song, Zhongchang; Zhang, Yu; Wang, Xianyan; Wei, Chong

    2017-10-01

    A finite element method was used to investigate the temperature influence on sound beams of the Indo-Pacific humpback dolphin. The numerical models of a dolphin, which originated from previous computed tomography (CT) scanning and physical measurement results, were used to investigate sound beam patterns of the dolphin in temperatures from 21 °C to 39 °C, in increments of 2 °C. The -3 dB beam widths across the temperatures ranged from 9.3° to 12.6°, and main beam angle ranged from 4.7° to 7.2° for these temperatures. The subsequent simulation suggested that the dolphin's sound beam patterns, side lobes in particular, were influenced by temperature.

  20. Response of water temperature to surface wave effects in the Baltic Sea: simulations with the coupled NEMO-WAM model

    Science.gov (United States)

    Alari, Victor; Staneva, Joanna; Breivik, Øyvind; Bidlot, Jean-Raymond; Mogensen, Kristian; Janssen, Peter

    2016-04-01

    The effects of wind waves on the Baltic Sea water temperature has been studied by coupling the hydrodynamical model NEMO with the wave model WAM. The wave forcing terms that have been taken into consideration are: Stokes-Coriolis force, seastate dependent energy flux and sea-state dependent momentum flux. The combined role of these processes as well as their individual contributions on simulated temperature is analysed. The results indicate a pronounced effect of waves on surface temperature, on the distribution of vertical temperature and on upwellinǵs. In northern parts of the Baltic Sea a warming of the surface layer occurs in the wave included simulations. This in turn reduces the cold bias between simulated and measured data. The warming is primarily caused by sea-state dependent energy flux. Wave induced cooling is mostly observed in near coastal areas and is mainly due to Stokes-Coriolis forcing. The latter triggers effect of intensifying upwellings near the coasts, depending on the direction of the wind. The effect of sea-state dependent momentum flux is predominantly to warm the surface layer. During the summer the wave induced water temperature changes were up to 1 °C.

  1. Simulated Seasonal Spatio-Temporal Patterns of Soil Moisture, Temperature, and Net Radiation in a Deciduous Forest

    Science.gov (United States)

    Ballard, Jerrell R., Jr.; Howington, Stacy E.; Cinnella, Pasquale; Smith, James A.

    2011-01-01

    The temperature and moisture regimes in a forest are key components in the forest ecosystem dynamics. Observations and studies indicate that the internal temperature distribution and moisture content of the tree influence not only growth and development, but onset and cessation of cambial activity [1], resistance to insect predation[2], and even affect the population dynamics of the insects [3]. Moreover, temperature directly affects the uptake and metabolism of population from the soil into the tree tissue [4]. Additional studies show that soil and atmospheric temperatures are significant parameters that limit the growth of trees and impose treeline elevation limitation [5]. Directional thermal infrared radiance effects have long been observed in natural backgrounds [6]. In earlier work, we illustrated the use of physically-based models to simulate directional effects in thermal imaging [7-8]. In this paper, we illustrated the use of physically-based models to simulate directional effects in thermal, and net radiation in a adeciduous forest using our recently developed three-dimensional, macro-scale computational tool that simulates the heat and mass transfer interaction in a soil-root-stem systems (SRSS). The SRSS model includes the coupling of existing heat and mass transport tools to stimulate the diurnal internal and external temperatures, internal fluid flow and moisture distribution, and heat flow in the system.

  2. Numerical Simulation and Experimental Study on Temperature Distribution of Self-Lubricating Packing Rings in Reciprocating Compressors

    Directory of Open Access Journals (Sweden)

    Jia Xiaohan

    2016-01-01

    Full Text Available The nonuniform abrasion failure and high-temperature thermal failure of packing rings have a significant influence on compressor reliability, particularly that of oil-free compressors. In this study, a test rig was constructed to measure the dynamic temperature of packing rings under different operational conditions in an oil-free reciprocating compressor. The dynamic axial and radial temperature distributions of the packing rings were obtained using an innovative internal temperature testing device that kept the thermocouples and packing box relatively static during compressor operation. A three-dimensional heat transfer model was also developed to analyze the temperature distribution of the packing boxes, piston rod, and cylinder during such operation. Good agreement was observed between the simulation results and experimental data, which showed an average relative error of less than 2.35%. The results indicate that the pressure ratio exerts a significant effect on the axial temperature distribution and determines which packing ring reaches the maximum temperature. They also show the average temperature to rise with an increase in the rotational speed and to fall with an improvement in the external cooling conditions. Finally, the material of the packing rings was found to affect the temperature gradient from their inner to outer surface.

  3. Properties of a Laser Shock Wave in Al-Cu Alloy under Elevated Temperatures: A Molecular Dynamics Simulation Study

    Directory of Open Access Journals (Sweden)

    Xiankai Meng

    2017-01-01

    Full Text Available The laser shock wave (LSW generated by the interaction between a laser and a material has been widely used in laser manufacturing, such as laser shock peening and laser shock forming. However, due to the high strain rate, the propagation of LSW in materials, especially LSW at elevated temperatures, is difficult to study through experimental methods. A molecular dynamics simulation was used in this study to investigate the propagation of LSW in an Al-Cu alloy. The Hugoniot relations of LSW were obtained at different temperatures and the effects of elevated temperatures on shock velocity and shock pressure were analyzed. Then the elastic and plastic wave of the LSW was researched. Finally, the evolution of dislocations induced by LSW and its mechanism under elevated temperatures was explored. The results indicate that the shock velocity and shock pressure induced by LSW both decrease with the increasing temperatures. Moreover, the velocity of elastic wave and plastic wave both decrease with the increasing treatment temperature, while their difference decreases as the temperature increases. Moreover, the dislocation atoms increases with the increasing temperatures before 2 ps, while it decreases with the increasing temperatures after 2 ps. The reason for the results is related to the formation and evolution of extended dislocations.

  4. Research on effect of turbulence models for numerical simulation of temperature fluctuation caused by coaxial-jet flow

    International Nuclear Information System (INIS)

    Cao Qiong; Lu Daogang; Lu Jing

    2012-01-01

    The 3D temperature fluctuation phenomenon caused by the mixing of the coaxial-jet hot and cold fluids was simulated by Fluent software. Several special turbulence models were applied to prediction of this phenomenon, i.e. large eddy simulation model (LES), Reynolds stress model (RSM) and standard k-ω model. By the comparison of the computed data and experimental ones, it is shown that LES is capable of predicting the mixing process. LES model best predicts the time-averaged temperature in the radius, height and azimuth directions. Reynolds averaged Navier-Stokes method (RANS) predicts the extended mixing of the hot and cold fluids. It is also shown that the transient temperature fluctuations are accurately predicted by LES model, while those not by RANS. (authors)

  5. Application of an empirical model in CFD simulations to predict the local high temperature corrosion potential in biomass fired boilers

    International Nuclear Information System (INIS)

    Gruber, Thomas; Scharler, Robert; Obernberger, Ingwald

    2015-01-01

    To gain reliable data for the development of an empirical model for the prediction of the local high temperature corrosion potential in biomass fired boilers, online corrosion probe measurements have been carried out. The measurements have been performed in a specially designed fixed bed/drop tube reactor in order to simulate a superheater boiler tube under well-controlled conditions. The investigated boiler steel 13CrMo4-5 is commonly used as steel for superheater tube bundles in biomass fired boilers. Within the test runs the flue gas temperature at the corrosion probe has been varied between 625 °C and 880 °C, while the steel temperature has been varied between 450 °C and 550 °C to simulate typical current and future live steam temperatures of biomass fired steam boilers. To investigate the dependence on the flue gas velocity, variations from 2 m·s −1 to 8 m·s −1 have been considered. The empirical model developed fits the measured data sufficiently well. Therefore, the model has been applied within a Computational Fluid Dynamics (CFD) simulation of flue gas flow and heat transfer to estimate the local corrosion potential of a wood chips fired 38 MW steam boiler. Additionally to the actual state analysis two further simulations have been carried out to investigate the influence of enhanced steam temperatures and a change of the flow direction of the final superheater tube bundle from parallel to counter-flow on the local corrosion potential. - Highlights: • Online corrosion probe measurements in a fixed bed/drop tube reactor. • Development of an empirical corrosion model. • Application of the model in a CFD simulation of flow and heat transfer. • Variation of boundary conditions and their effects on the corrosion potential

  6. Direct numerical simulations of ignition of a lean n-heptane/air mixture with temperature and composition inhomogeneities relevant to HCCI and SCCI combustion

    KAUST Repository

    Luong, Minh Bau; Yu, Gwang Hyeon; Lu, Tianfeng; Chung, Suk-Ho; Yoo, Chun Sang

    2015-01-01

    The effects of temperature and composition stratifications on the ignition of a lean n-heptane/air mixture at three initial mean temperatures under elevated pressure are investigated using direct numerical simulations (DNSs) with a 58-species

  7. Quantitative comparison of electron temperature fluctuations to nonlinear gyrokinetic simulations in C-Mod Ohmic L-mode discharges

    Energy Technology Data Exchange (ETDEWEB)

    Sung, C., E-mail: csung@physics.ucla.edu [University of California, Los Angeles, Los Angeles, California 90095 (United States); White, A. E.; Greenwald, M.; Howard, N. T. [Plasma Science and Fusion Center, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States); Mikkelsen, D. R.; Churchill, R. [Princeton Plasma Physics Laboratory, Princeton, New Jersey 08543 (United States); Holland, C. [University of California, San Diego, La Jolla, California 92093 (United States); Theiler, C. [Ecole Polytechnique Fédérale de Lausanne, SPC, Lausanne 1015 (Switzerland)

    2016-04-15

    Long wavelength turbulent electron temperature fluctuations (k{sub y}ρ{sub s} < 0.3) are measured in the outer core region (r/a > 0.8) of Ohmic L-mode plasmas at Alcator C-Mod [E. S. Marmar et al., Nucl. Fusion 49, 104014 (2009)] with a correlation electron cyclotron emission diagnostic. The relative amplitude and frequency spectrum of the fluctuations are compared quantitatively with nonlinear gyrokinetic simulations using the GYRO code [J. Candy and R. E. Waltz, J. Comput. Phys. 186, 545 (2003)] in two different confinement regimes: linear Ohmic confinement (LOC) regime and saturated Ohmic confinement (SOC) regime. When comparing experiment with nonlinear simulations, it is found that local, electrostatic ion-scale simulations (k{sub y}ρ{sub s} ≲ 1.7) performed at r/a ∼ 0.85 reproduce the experimental ion heat flux levels, electron temperature fluctuation levels, and frequency spectra within experimental error bars. In contrast, the electron heat flux is robustly under-predicted and cannot be recovered by using scans of the simulation inputs within error bars or by using global simulations. If both the ion heat flux and the measured temperature fluctuations are attributed predominantly to long-wavelength turbulence, then under-prediction of electron heat flux strongly suggests that electron scale turbulence is important for transport in C-Mod Ohmic L-mode discharges. In addition, no evidence is found from linear or nonlinear simulations for a clear transition from trapped electron mode to ion temperature gradient turbulence across the LOC/SOC transition, and also there is no evidence in these Ohmic L-mode plasmas of the “Transport Shortfall” [C. Holland et al., Phys. Plasmas 16, 052301 (2009)].

  8. High temperature solar heating and cooling systems for different Mediterranean climates: Dynamic simulation and economic assessment

    International Nuclear Information System (INIS)

    Calise, Francesco

    2012-01-01

    The paper presents a dynamic model of an innovative solar heating and cooling system (SHC) based on the coupling of Parabolic Trough Collectors (PTC) with a double-stage LiBr-H 2 O absorption chiller; auxiliary energy for both heating and cooling is supplied by a biomass-fired heater. The system layout also includes a number of additional components such as: cooling tower, pumps, heat exchangers, etc. The consumption of non-renewable energy resources is only due to the small amount of electrical energy consumed by some auxiliary device. A case study is presented, in which the SHC provides space heating and cooling and domestic hot water for a small university hall, all year long. Both the SHC system and the building were dynamically simulated in TRNSYS. In order to evaluate the performance of the investigated system in various climatic conditions, the analyses were performed for seven Mediterranean cities in Italy, Spain, Egypt, France, Greece and Turkey. The analysis was also performed for a similar SHC in which the biomass heater was replaced by a gas-fired heater, in order to evaluate the influence of biomass to the overall system economic and energetic performance. In addition, a parametric analysis was performed in order to evaluate the sensitivity of the results, when varying some of the main design and operating parameters, such as: collector field area, tank volume and set-point temperatures. The results showed that the SHC system layout investigated can be competitive for the majority of the locations analysed, although the economic profitability is higher for the hottest climates. - Highlights: → In the high temperature SHC system the auxiliary heat is provided by biomass. → The energetic performance of the system is excellent during the summer. → In the winter the system suffers of the low beam radiation incident on the PTC. → The Simple Pay Back Period is encouraging, particularly in case of public funding. → An increase of the solar field

  9. Some tests of flat plate photovoltaic module cell temperatures in simulated field conditions

    Science.gov (United States)

    Griffith, J. S.; Rathod, M. S.; Paslaski, J.

    1981-01-01

    The nominal operating cell temperature (NOCT) of solar photovoltaic (PV) modules is an important characteristic. Typically, the power output of a PV module decreases 0.5% per deg C rise in cell temperature. Several tests were run with artificial sun and wind to study the parametric dependencies of cell temperature on wind speed and direction and ambient temperature. It was found that the cell temperature is extremely sensitive to wind speed, moderately so to wind direction and rather insensitive to ambient temperature. Several suggestions are made to obtain data more typical of field conditions.

  10. Studying pressure denaturation of a protein by molecular dynamics simulations.

    Science.gov (United States)

    Sarupria, Sapna; Ghosh, Tuhin; García, Angel E; Garde, Shekhar

    2010-05-15

    Many globular proteins unfold when subjected to several kilobars of hydrostatic pressure. This "unfolding-up-on-squeezing" is counter-intuitive in that one expects mechanical compression of proteins with increasing pressure. Molecular simulations have the potential to provide fundamental understanding of pressure effects on proteins. However, the slow kinetics of unfolding, especially at high pressures, eliminates the possibility of its direct observation by molecular dynamics (MD) simulations. Motivated by experimental results-that pressure denatured states are water-swollen, and theoretical results-that water transfer into hydrophobic contacts becomes favorable with increasing pressure, we employ a water insertion method to generate unfolded states of the protein Staphylococcal Nuclease (Snase). Structural characteristics of these unfolded states-their water-swollen nature, retention of secondary structure, and overall compactness-mimic those observed in experiments. Using conformations of folded and unfolded states, we calculate their partial molar volumes in MD simulations and estimate the pressure-dependent free energy of unfolding. The volume of unfolding of Snase is negative (approximately -60 mL/mol at 1 bar) and is relatively insensitive to pressure, leading to its unfolding in the pressure range of 1500-2000 bars. Interestingly, once the protein is sufficiently water swollen, the partial molar volume of the protein appears to be insensitive to further conformational expansion or unfolding. Specifically, water-swollen structures with relatively low radii of gyration have partial molar volume that are similar to that of significantly more unfolded states. We find that the compressibility change on unfolding is negligible, consistent with experiments. We also analyze hydration shell fluctuations to comment on the hydration contributions to protein compressibility. Our study demonstrates the utility of molecular simulations in estimating volumetric properties

  11. Simulated hydrologic response to projected changes in precipitation and temperature in the Congo River basin

    Directory of Open Access Journals (Sweden)

    N. Aloysius

    2017-08-01

    Full Text Available Despite their global significance, the impacts of climate change on water resources and associated ecosystem services in the Congo River basin (CRB have been understudied. Of particular need for decision makers is the availability of spatial and temporal variability of runoff projections. Here, with the aid of a spatially explicit hydrological model forced with precipitation and temperature projections from 25 global climate models (GCMs under two greenhouse gas emission scenarios, we explore the variability in modeled runoff in the near future (2016–2035 and mid-century (2046–2065. We find that total runoff from the CRB is projected to increase by 5 % [−9 %; 20 %] (mean – min and max – across model ensembles over the next two decades and by 7 % [−12 %; 24 %] by mid-century. Projected changes in runoff from subwatersheds distributed within the CRB vary in magnitude and sign. Over the equatorial region and in parts of northern and southwestern CRB, most models project an overall increase in precipitation and, subsequently, runoff. A simulated decrease in precipitation leads to a decline in runoff from headwater regions located in the northeastern and southeastern CRB. Climate model selection plays an important role in future projections for both magnitude and direction of change. The multimodel ensemble approach reveals that precipitation and runoff changes under business-as-usual and avoided greenhouse gas emission scenarios (RCP8.5 vs. RCP4.5 are relatively similar in the near term but deviate in the midterm, which underscores the need for rapid action on climate change adaptation. Our assessment demonstrates the need to include uncertainties in climate model and emission scenario selection during decision-making processes related to climate change mitigation and adaptation.

  12. Simulated hydrologic response to projected changes in precipitation and temperature in the Congo River basin

    Science.gov (United States)

    Aloysius, Noel; Saiers, James

    2017-08-01

    Despite their global significance, the impacts of climate change on water resources and associated ecosystem services in the Congo River basin (CRB) have been understudied. Of particular need for decision makers is the availability of spatial and temporal variability of runoff projections. Here, with the aid of a spatially explicit hydrological model forced with precipitation and temperature projections from 25 global climate models (GCMs) under two greenhouse gas emission scenarios, we explore the variability in modeled runoff in the near future (2016-2035) and mid-century (2046-2065). We find that total runoff from the CRB is projected to increase by 5 % [-9 %; 20 %] (mean - min and max - across model ensembles) over the next two decades and by 7 % [-12 %; 24 %] by mid-century. Projected changes in runoff from subwatersheds distributed within the CRB vary in magnitude and sign. Over the equatorial region and in parts of northern and southwestern CRB, most models project an overall increase in precipitation and, subsequently, runoff. A simulated decrease in precipitation leads to a decline in runoff from headwater regions located in the northeastern and southeastern CRB. Climate model selection plays an important role in future projections for both magnitude and direction of change. The multimodel ensemble approach reveals that precipitation and runoff changes under business-as-usual and avoided greenhouse gas emission scenarios (RCP8.5 vs. RCP4.5) are relatively similar in the near term but deviate in the midterm, which underscores the need for rapid action on climate change adaptation. Our assessment demonstrates the need to include uncertainties in climate model and emission scenario selection during decision-making processes related to climate change mitigation and adaptation.

  13. The effect of carrier gas flow rate and source cell temperature on low pressure organic vapor phase deposition simulation by direct simulation Monte Carlo method

    Science.gov (United States)

    Wada, Takao; Ueda, Noriaki

    2013-01-01

    The process of low pressure organic vapor phase deposition (LP-OVPD) controls the growth of amorphous organic thin films, where the source gases (Alq3 molecule, etc.) are introduced into a hot wall reactor via an injection barrel using an inert carrier gas (N2 molecule). It is possible to control well the following substrate properties such as dopant concentration, deposition rate, and thickness uniformity of the thin film. In this paper, we present LP-OVPD simulation results using direct simulation Monte Carlo-Neutrals (Particle-PLUS neutral module) which is commercial software adopting direct simulation Monte Carlo method. By estimating properly the evaporation rate with experimental vaporization enthalpies, the calculated deposition rates on the substrate agree well with the experimental results that depend on carrier gas flow rate and source cell temperature. PMID:23674843

  14. The effect of carrier gas flow rate and source cell temperature on low pressure organic vapor phase deposition simulation by direct simulation Monte Carlo method

    Science.gov (United States)

    Wada, Takao; Ueda, Noriaki

    2013-04-01

    The process of low pressure organic vapor phase deposition (LP-OVPD) controls the growth of amorphous organic thin films, where the source gases (Alq3 molecule, etc.) are introduced into a hot wall reactor via an injection barrel using an inert carrier gas (N2 molecule). It is possible to control well the following substrate properties such as dopant concentration, deposition rate, and thickness uniformity of the thin film. In this paper, we present LP-OVPD simulation results using direct simulation Monte Carlo-Neutrals (Particle-PLUS neutral module) which is commercial software adopting direct simulation Monte Carlo method. By estimating properly the evaporation rate with experimental vaporization enthalpies, the calculated deposition rates on the substrate agree well with the experimental results that depend on carrier gas flow rate and source cell temperature.

  15. The effects of crowding agents Dextran-70k and PEG-8k on actin structure and unfolding reaction

    Science.gov (United States)

    Gagarskaia, Iuliia A.; Povarova, Olga I.; Uversky, Vladimir N.; Kuznetsova, Irina M.; Turoverov, Konstantin K.

    2017-07-01

    Recently, an increasing number of studies on proteins' structure, stability and folding are trying to bring the experimental conditions closer to those existing in a living cell, namely to the conditions of macromolecular crowding. In vitro such conditions are typically imitated by the ;inert; highly water-soluble polymers with different hydrodynamic dimensions. In this work, the effects of crowded milieu on the structure and conformational stability of actin, which is a key component of the muscle contraction system, was examined. The crowded milieu was simulated by high concentrations of PEG-8k or Dextran-70k. It was revealed that both crowding agents decelerated but not inhibited actin unfolding and made a compact state of inactivated actin thermodynamically more favorable in comparison with the unfolded state. At the same time, the high viscosity of the solution of crowding agents slowed down all processes and especially inactivated actin formation, since it involves the interaction of 14-16 partially unfolded actin molecules. The effects of crowding agent were larger when its hydrodynamic dimensions were closer to the size of globular actin.

  16. Modeling and Simulation of - and Silicon Germanium-Base Bipolar Transistors Operating at a Wide Range of Temperatures.

    Science.gov (United States)

    Shaheed, M. Reaz

    1995-01-01

    Higher speed at lower cost and at low power consumption is a driving force for today's semiconductor technology. Despite a substantial effort toward achieving this goal via alternative technologies such as III-V compounds, silicon technology still dominates mainstream electronics. Progress in silicon technology will continue for some time with continual scaling of device geometry. However, there are foreseeable limits on achievable device performance, reliability and scaling for room temperature technologies. Thus, reduced temperature operation is commonly viewed as a means for continuing the progress towards higher performance. Although silicon CMOS will be the first candidate for low temperature applications, bipolar devices will be used in a hybrid fashion, as line drivers or in limited critical path elements. Silicon -germanium-base bipolar transistors look especially attractive for low-temperature bipolar applications. At low temperatures, various new physical phenomena become important in determining device behavior. Carrier freeze-out effects which are negligible at room temperature, become of crucial importance for analyzing the low temperature device characteristics. The conventional Pearson-Bardeen model of activation energy, used for calculation of carrier freeze-out, is based on an incomplete picture of the physics that takes place and hence, leads to inaccurate results at low temperatures. Plasma -induced bandgap narrowing becomes more pronounced in device characteristics at low temperatures. Even with modern numerical simulators, this effect is not well modeled or simulated. In this dissertation, improved models for such physical phenomena are presented. For accurate simulation of carrier freeze-out, the Pearson-Bardeen model has been extended to include the temperature dependence of the activation energy. The extraction of the model is based on the rigorous, first-principle theoretical calculations available in the literature. The new model is shown

  17. Effects of temperature and nitrogen supply on post-floral growth of wheat : measurements and simulations

    OpenAIRE

    Vos, J.

    1981-01-01

    Warmth accelerates the rate of grain growth in wheat, but the temperature coefficient expressed as Q 10 decreases gradually between 10 and 25°C. The rate of protein deposition responds more to temperature than the total grain dry matter accumulation rate. Warmth shortens the post-floral phase in cereals. The relation can be approximated by a direct log-linear relationship between temperature and duration, or by a heat sum above a minimum temperature. The proportion of t...

  18. Communication: Role of explicit water models in the helix folding/unfolding processes

    Science.gov (United States)

    Palazzesi, Ferruccio; Salvalaglio, Matteo; Barducci, Alessandro; Parrinello, Michele

    2016-09-01

    In the last years, it has become evident that computer simulations can assume a relevant role in modelling protein dynamical motions for their ability to provide a full atomistic image of the processes under investigation. The ability of the current protein force-fields in reproducing the correct thermodynamics and kinetics systems behaviour is thus an essential ingredient to improve our understanding of many relevant biological functionalities. In this work, employing the last developments of the metadynamics framework, we compare the ability of state-of-the-art all-atom empirical functions and water models to consistently reproduce the folding and unfolding of a helix turn motif in a model peptide. This theoretical study puts in evidence that the choice of the water models can influence the thermodynamic and the kinetics of the system under investigation, and for this reason cannot be considered trivial.

  19. Distribution, transition and thermodynamic stability of protein conformations in the denaturant-induced unfolding of proteins.

    Science.gov (United States)

    Bian, Liujiao; Ji, Xu

    2014-01-01

    Extensive and intensive studies on the unfolding of proteins require appropriate theoretical model and parameter to clearly illustrate the feature and characteristic of the unfolding system. Over the past several decades, four approaches have been proposed to describe the interaction between proteins and denaturants, but some ambiguity and deviations usually occur in the explanation of the experimental data. In this work, a theoretical model was presented to show the dependency of the residual activity ratio of the proteins on the molar denaturant concentration. Through the characteristic unfolding parameters ki and Δmi in this model, the distribution, transition and thermodynamic stability of protein conformations during the unfolding process can be quantitatively described. This model was tested with the two-state unfolding of bovine heart cytochrome c and the three-state unfolding of hen egg white lysozyme induced by both guanidine hydrochloride and urea, the four-state unfolding of bovine carbonic anhydrase b induced by guanidine hydrochloride and the unfolding of some other proteins induced by denaturants. The results illustrated that this model could be used accurately to reveal the distribution and transition of protein conformations in the presence of different concentrations of denaturants and to evaluate the unfolding tendency and thermodynamic stability of different conformations. In most denaturant-induced unfolding of proteins, the unfolding became increasingly hard in next transition step and the proteins became more unstable as they attained next successive stable conformation. This work presents a useful method for people to study the unfolding of proteins and may be used to describe the unfolding and refolding of other biopolymers induced by denaturants, inducers, etc.

  20. Numerical simulation of the laser welding process for the prediction of temperature distribution on welded aluminium aircraft components

    Science.gov (United States)

    Tsirkas, S. A.

    2018-03-01

    The present investigation is focused to the modelling of the temperature field in aluminium aircraft components welded by a CO2 laser. A three-dimensional finite element model has been developed to simulate the laser welding process and predict the temperature distribution in T-joint laser welded plates with fillet material. The simulation of the laser beam welding process was performed using a nonlinear heat transfer analysis, based on a keyhole formation model analysis. The model employs the technique of element ;birth and death; in order to simulate the weld fillet. Various phenomena associated with welding like temperature dependent material properties and heat losses through convection and radiation were accounted for in the model. The materials considered were 6056-T78 and 6013-T4 aluminium alloys, commonly used for aircraft components. The temperature distribution during laser welding process has been calculated numerically and validated by experimental measurements on different locations of the welded structure. The numerical results are in good agreement with the experimental measurements.

  1. Response to Extreme Temperatures of Mesoporous Silica MCM-41: Porous Structure Transformation Simulation and Modification of Gas Adsorption Properties.

    Science.gov (United States)

    Zhang, Shenli; Perez-Page, Maria; Guan, Kelly; Yu, Erick; Tringe, Joseph; Castro, Ricardo H R; Faller, Roland; Stroeve, Pieter

    2016-11-08

    Molecular dynamics (MD) and Monte Carlo (MC) simulations were applied together for the first time to reveal the porous structure transformation mechanisms of mesoporous silica MCM-41 subjected to temperatures up to 2885 K. Silica was experimentally characterized to inform the models and enable prediction of changes in gas adsorption/separation properties. MD simulations suggest that the pore closure process is activated by a collective diffusion of matrix atoms into the porous region, accompanied by bond reformation at the surface. Degradation is kinetically limited, such that complete pore closure is postponed at high heating rates. We experimentally observe decreased gas adsorption with increasing temperature in mesoporous silica heated at fixed rates, due to pore closure and structural degradation consistent with simulation predictions. Applying the Kissinger equation, we find a strong correlation between the simulated pore collapse temperatures and the experimental values which implies an activation energy of 416 ± 17 kJ/mol for pore closure. MC simulations give the adsorption and selectivity for thermally treated MCM-41, for N 2 , Ar, Kr, and Xe at room temperature within the 1-10 000 kPa pressure range. Relative to pristine MCM-41, we observe that increased surface roughness due to decreasing pore size amplifies the difference of the absolute adsorption amount differently for different adsorbate molecules. In particular, we find that adsorption of strongly interacting molecules can be enhanced in the low-pressure region while adsorption of weakly interacting molecules is inhibited. This then results in higher selectivity in binary mixture adsorption in mesoporous silica.

  2. Salt weathering in Egyptian limestone after laboratory simulations with continuous flow of salt solutions at different temperatures

    Science.gov (United States)

    Aly, Nevin; Gomez-Heras, Miguel; Hamed, Ayman; Alvarez de Buergo, Monica

    2013-04-01

    weathering in Egyptian limestone after laboratory simulations with continuous flow of salt solutions at different temperatures Nevin Aly Mohamed (1), Miguel Gomez - Heras(2), Ayman Hamed Ahmed (1), and Monica Alvarez de Buergo(2). (1) Faculty of Pet. & Min. Engineering- Suez Canal University, Suez, Egypt, (2) Instituto de Geociencias (CSIC-UCM) Madrid. Spain. Limestone is one of the most frequent building stones in Egypt and is used since the time of ancient Egyptians and salt weathering is one of the main threats to its conservation. Most of the limestone used in historical monuments in Cairo is a biomicrite extracted from the Mid-Eocene Mokattam Group. During this work, cylindrical samples (2.4 cm diameter and approx. 4.8 cm length) were subjected, in a purpose-made simulation chamber, to simulated laboratory weathering tests with fixed salt concentration (10% weight NaCl solution), at different temperatures, which were kept constant throughout each test (10, 20, 30, 40 oC). During each test, salt solutions flowed continuously imbibing samples by capilarity. Humidity within the simulation chamber was reduced using silica gel to keep it low and constant to increase evaporation rate. Temperature, humidity inside the simulation chamber and samples weight were digitally monitored during each test. Results show the advantages of the proposed experimental methodology using a continuous flow of salt solutions and shed light on the effect of temperature on the dynamics of salt crystallization on and within samples. Research funded by mission sector of high education ministry, Egypt and Geomateriales S2009/MAT-1629.

  3. Temperature escalation in PWR fuel rod simulators due to the zircaloy/steam reaction: Tests ESSI-1,2,3

    International Nuclear Information System (INIS)

    Hagen, S.; Malauschek, H.; Wallenfels, K.P.; Peck, S.O.

    1983-08-01

    This report discusses the test conduct, results, and posttest appearance of three scoping tests (ESSI-1,2,3) investigating temperature escalation in zircaloy clad fuel rods. The experiments are part of an out-of-pile program using electrically heated fuel rod simulators to investigate PWR fuel element behavior up to temperatures of 2000 0 C. These experiments are part of the PNS Severe Fuel Damage Program. The temperature escalation is caused by the exothermal zircaloy/steam reaction, whose reaction rate increases exponentially with the temperature. The tests were performed using different initial oxide layers as a major parameter, obtained by varying the heatup rates and steam exposure times. (orig./RW) [de

  4. High-resolution fast temperature mapping of a gas turbine combustor simulator with femtosecond infrared laser written fiber Bragg gratings

    Science.gov (United States)

    Walker, Robert B.; Yun, Sangsig; Ding, Huimin; Charbonneau, Michel; Coulas, David; Ramachandran, Nanthan; Mihailov, Stephen J.

    2017-02-01

    Femtosecond infrared (fs-IR) written fiber Bragg gratings (FBGs), have demonstrated great potential for extreme sensing. Such conditions are inherent to the advanced gas turbine engines under development to reduce greenhouse gas emissions; and the ability to measure temperature gradients in these harsh environments is currently limited by the lack of sensors and controls capable of withstanding the high temperature, pressure and corrosive conditions present. This paper discusses fabrication and deployment of several fs-IR written FBG arrays, for monitoring the sidewall and exhaust temperature gradients of a gas turbine combustor simulator. Results include: contour plots of measured temperature gradients contrasted with thermocouple data, discussion of deployment strategies and comments on reliability.

  5. Assessment of uniform temperature assumption in zoning on the numerical simulation of a walking beam reheating furnace

    International Nuclear Information System (INIS)

    Morgado, Tiago; Coelho, Pedro J.; Talukdar, Prabal

    2015-01-01

    The numerical simulation of the heating process of steel slabs in a walking beam reheating furnace is reported using two different models. In one model, the turbulent reactive flow in the furnace is simulated together with the heat conduction in the slabs. The calculations are performed using a commercial code and a user-defined function is used to simulate the periodic movement of the slabs by the walking beams in the furnace. Unsteady calculations are performed until a periodic transient solution is achieved. In the second model, the furnace is divided into a small number of zones and the average temperature and chemical composition are prescribed in every zone based on the results of the first model. The unsteady heating process of the slabs is modeled using the same software and accounting for radiative transfer in the furnace and heat conduction in the slabs. The results of the first model are taken as a benchmark for the second one. It is shown that the first model predicts radiative heat fluxes and temperatures of the slabs that are consistent with previous work. The two models yield volume average temperatures of the slabs leaving the furnace that differ by less than 3%, provided that accurate values of the temperature of the gases and walls are used. The second model is computationally more economical, requiring only about 5% of the computational time of the first one. - Highlights: • The heating process of steel slabs in a reheating furnace is numerically simulated. • Unsteady calculations accounting for the periodic movement of the slabs are reported. • We compare two models differing on how the thermochemical composition is obtained. • The models predict mean slab temperatures at the exit that differ by less than 3%. • The computational time of the fastest model is only about 5% of the slowest one

  6. Evaluation of air-soil temperature relationships simulated by land surface models during winter across the permafrost region

    Science.gov (United States)

    Wang, Wenli; Rinke, Annette; Moore, John C.; Ji, Duoying; Cui, Xuefeng; Peng, Shushi; Lawrence, David M.; McGuire, A. David; Burke, Eleanor J.; Chen, Xiaodong; Delire, Christine; Koven, Charles; MacDougall, Andrew; Saito, Kazuyuki; Zhang, Wenxin; Alkama, Ramdane; Bohn, Theodore J.; Ciais, Philippe; Decharme, Bertrand; Gouttevin, Isabelle; Hajima, Tomohiro; Krinner, Gerhard; Lettenmaier, Dennis P.; Miller, Paul A.; Smith, Benjamin; Sueyoshi, Tetsuo

    2016-01-01

     A realistic simulation of snow cover and its thermal properties are important for accurate modelling of permafrost. We analyze simulated relationships between air and near-surface (20 cm) soil temperatures in the Northern Hemisphere permafrost region during winter, with a particular focus on snow insulation effects in nine land surface models and compare them with observations from 268 Russian stations. There are large across-model differences as expressed by simulated differences between near-surface soil and air temperatures, (ΔT), of 3 to 14 K, in the gradients between soil and air temperatures (0.13 to 0.96°C/°C), and in the relationship between ΔT and snow depth. The observed relationship between ΔT and snow depth can be used as a metric to evaluate the effects of each model's representation of snow insulation, and hence guide improvements to the model’s conceptual structure and process parameterizations. Models with better performance apply multi-layer snow schemes and consider complex snow processes. Some models show poor performance in representing snow insulation due to underestimation of snow depth and/or overestimation of snow conductivity. Generally, models identified as most acceptable with respect to snow insulation simulate reasonable areas of near-surface permafrost (12–16 million km2). However, there is not a simple relationship between the quality of the snow insulation in the acceptable models and the simulated area of Northern Hemisphere near-surface permafrost, likely because several other factors such as differences in the treatment of soil organic matter, soil hydrology, surface energy calculations, and vegetation also provide important controls on simulated permafrost distribution.

  7. Simulations

    CERN Document Server

    Ngada, Narcisse

    2015-06-15

    The complexity and cost of building and running high-power electrical systems make the use of simulations unavoidable. The simulations available today provide great understanding about how systems really operate. This paper helps the reader to gain an insight into simulation in the field of power converters for particle accelerators. Starting with the definition and basic principles of simulation, two simulation types, as well as their leading tools, are presented: analog and numerical simulations. Some practical applications of each simulation type are also considered. The final conclusion then summarizes the main important items to keep in mind before opting for a simulation tool or before performing a simulation.

  8. Simulation of atmospheric temperature inversions over greater cairo using the MM5 Meso-Scale atmospheric model

    International Nuclear Information System (INIS)

    Kandil, H.A.; Elhadidi, B.M.; Kader, A. A.; Moaty, A.A.; Sherif, A.O.

    2006-01-01

    Air pollution episodes have been recorded in Cairo, during the fall season, since 1999, as a result of specific meteorological conditions combined with large quantity of pollutants created by several ground-based sources. The main reason for the smog-like episodes (black clouds) is adverse weather conditions with low and variable winds, high humidity and strong temperature inversions in the few-hundred meters above the ground. The two important types of temperature inversion affecting the air pollution are surface or ground (radiation) inversion and subsidence (elevated) inversion. The surface temperature inversion is associated with a rapid decrease in the ground surface temperature with the simultaneous existence of warm air in the lower troposphere. The inversion develops at dusk and continues until the surface warms again the following day. Pollutants emitted during the night are caught under this i nversion lid. S ubsidence inversion forms when warm air masses move over colder air masses. The inversion develops with a stagnating high-pressure system (generally associated with fair weather). Under these conditions, the pressure gradient becomes progressively weaker so that winds become light. These light winds greatly reduce the horizontal transport and dispersion of pollutants. At the same time, the subsidence inversion acts as a barrier to the vertical dispersion of the pollutants. In this study, the Penn State/NCAR meso -scale model (MM5) is used to simulate the temperature inversion phenomenon over Greater Cairo region during the fall season of 2004. Accurate computations of the heat transfer at the surface are needed to capture this phenomenon. This can only be achieved by high-resolution simulations in both horizontal and vertical directions. Hence, for accurate simulation of the temperature inversion over Greater Cairo, four nested domains of resolutions of 27 km, 9 km, 3 km and 1 km, respectively, were used in the horizontal planes. Furthermore, 42

  9. Evaluation of spectral unfolding techniques for neutron spectroscopy

    International Nuclear Information System (INIS)

    Sunden, Erik Andersson; Conroy, S.; Ericsson, G.; Johnson, M. Gatu; Giacomelli, L.; Hellesen, C.; Hjalmarsson, A.; Ronchi, E.; Sjoestrand, H.; Weiszflog, M.; Kaellne, J.; Gorini, G.; Tardocchi, M.

    2008-01-01

    The precision of the JET installations of MAXED, GRAVEL and the L-curve version of MAXED has been evaluated by using synthetic neutron spectra. We have determined the number of counts needed for the detector systems NE213 and MPR to get an error below 10% of the MAXED unfolded neutron spectra is determined to be ∼10 6 and ∼10 4 , respectively. For GRAVEL the same number is ∼10 7 and ∼3·10 4 for NE213 and MPR, respectively

  10. Unfolding of neutron spectra from Godiva type critical assemblies

    International Nuclear Information System (INIS)

    Harvey, J.T.; Meason, J.L.; Wright, H.L.

    1976-01-01

    The results from three experiments conducted at the White Sands Missile Range Fast Burst Reactor Facility are discussed. The experiments were designed to measure the ''free-field'' neutron leakage spectrum and the neutron spectra from mildly perturbed environments. SAND-II was used to calculate the neutron spectrum utilizing several different trial input spectra for each experiment. Comparisons are made between the unfolded neutron spectrum for each trial input on the basis of the following parameters: average neutron energy (above 10 KeV), integral fluence (above 10 KeV), spectral index and the hardness parameter, phi/sub eq//phi

  11. Uncertainties related to numerical methods for neutron spectra unfolding

    International Nuclear Information System (INIS)

    Glodic, S.; Ninkovic, M.; Adarougi, N.A.

    1987-10-01

    One of the often used techniques for neutron detection in radiation protection utilities is the Bonner multisphere spectrometer. Besides its advantages and universal applicability for evaluating integral parameters of neutron fields in health physics practices, the outstanding problems of the method are data analysis and the accuracy of the results. This paper briefly discusses some numerical problems related to neutron spectra unfolding, such as uncertainty of the response matrix as a source of error, and the possibility of real time data reduction using spectrometers. (author)

  12. Unfolding of Vortices into Topological Stripes in a Multiferroic Material

    Science.gov (United States)

    Wang, X.; Mostovoy, M.; Han, M. G.; Horibe, Y.; Aoki, T.; Zhu, Y.; Cheong, S.-W.

    2014-06-01

    Multiferroic hexagonal RMnO3 (R =rare earths) crystals exhibit dense networks of vortex lines at which six domain walls merge. While the domain walls can be readily moved with an applied electric field, the vortex cores so far have been impossible to control. Our experiments demonstrate that shear strain induces a Magnus-type force pulling vortices and antivortices in opposite directions and unfolding them into a topological stripe domain state. We discuss the analogy between this effect and the current-driven dynamics of vortices in superconductors and superfluids.

  13. Dynamical heterogeneities of rotational motion in room temperature ionic liquids evidenced by molecular dynamics simulations

    Science.gov (United States)

    Usui, Kota; Hunger, Johannes; Bonn, Mischa; Sulpizi, Marialore

    2018-05-01

    Room temperature ionic liquids (RTILs) have been shown to exhibit spatial heterogeneity or structural heterogeneity in the sense that they form hydrophobic and ionic domains. Yet studies of the relationship between this structural heterogeneity and the ˜picosecond motion of the molecular constituents remain limited. In order to obtain insight into the time scales relevant to this structural heterogeneity, we perform molecular dynamics simulations of a series of RTILs. To investigate the relationship between the structures, i.e., the presence of hydrophobic and ionic domains, and the dynamics, we gradually increase the size of the hydrophobic part of the cation from ethylammonium nitrate (EAN), via propylammonium nitrate (PAN), to butylammonium nitrate (BAN). The two ends of the organic cation, namely, the charged Nhead-H group and the hydrophobic Ctail-H group, exhibit rotational dynamics on different time scales, evidencing dynamical heterogeneity. The dynamics of the Nhead-H group is slower because of the strong coulombic interaction with the nitrate counter-ionic anions, while the dynamics of the Ctail-H group is faster because of the weaker van der Waals interaction with the surrounding atoms. In particular, the rotation of the Nhead-H group slows down with increasing cationic chain length, while the rotation of the Ctail-H group shows little dependence on the cationic chain length, manifesting that the dynamical heterogeneity is enhanced with a longer cationic chain. The slowdown of the Nhead-H group with increasing cationic chain length is associated with a lower number of nitrate anions near the Nhead-H group, which presumably results in the increase of the energy barrier for the rotation. The sensitivity of the Nhead-H rotation to the number of surrounding nitrate anions, in conjunction with the varying number of nitrate anions, gives rise to a broad distribution of Nhead-H reorientation times. Our results suggest that the asymmetry of the cations and the

  14. Fuel Rod Melt Progression Simulation Using Low-Temperature Melting Metal Alloy

    International Nuclear Information System (INIS)

    Seung Dong Lee; Suh, Kune Y.; GoonCherl Park; Un Chul Lee

    2002-01-01

    The TMI-2 accident and various severe fuel damage experiments have shown that core damage is likely to proceed through various states before the core slumps into the lower head. Numerous experiments were conducted to address when and how the core can lose its original geometry, what geometries are formed, and in what processes the core materials are transported to the lower plenum of the reactor pressure vessel. Core degradation progresses along the line of clad ballooning, clad oxidation, material interaction, metallic blockage, molten pool formation, melt progression, and relocation to the lower head. Relocation into the lower plenum may occur from the lateral periphery or from the bottom of the core depending upon the thermal and physical states of the pool. Determining the quantities and rate of molten material transfer to the lower head is important since significant amounts of molten material relocated to the lower head can threaten the vessel integrity by steam explosion and thermal and mechanical attack of the melt. In this paper the focus is placed on the melt flow regime on a cylindrical fuel rod utilizing the LAMDA (Lumped Analysis of Melting in Degrading Assemblies) facility at the Seoul National University. The downward relocation of the molten material is a combination of the external film flow and the internal pipe flow. The heater rods are 0.8 m long and are coated by a low-temperature melting metal alloy. The electrical internal heating method is employed during the test. External heating is adopted to simulate the exothermic Zircaloy-steam reaction. Tests are conducted in several quasi-steady-state conditions. Given the variable boundary conditions including the heat flux and the water level, observation is made for the melting location, progression, and the mass of molten material. Finally, the core melt progression model is developed from the visual inspection and quantitative analysis of the experimental data. As the core material relocates

  15. Simulated Seasonal Photoperiods and Fluctuating Temperatures Have Limited Effects on Blood Feeding and Life History in Aedes triseriatus (Diptera: Culicidae).

    Science.gov (United States)

    Westby, K M; Juliano, S A

    2015-09-01

    Biotic and abiotic factors change seasonally and impact life history in temperate-zone ectotherms. Temperature and photoperiod are factors that change in predictable ways. Most studies testing for effects of temperature on vectors use constant temperatures and ignore potential correlated effects of photoperiod. In two experiments, we tested for effects of larval rearing environments creating ecologically relevant temperatures and photoperiods simulating early and late season conditions (June and August), or constant temperatures (cool and warm) with the June or August photoperiods, respectively. We determined effects on survivorship, development, size, and a composite performance index in a temperate-zone population of Aedes triseriatus (Say). We followed cohorts of resulting females, all held under the same environmental conditions, to assess carry-over effects of rearing conditions for larvae on longevity, blood feeding, and egg production. Larval survivorship was affected by treatment in one experiment. Development time was greater in the June and cool treatments, but the constant and fluctuating temperatures did not differ. Significantly larger mosquitoes were produced in fluctuating versus constant temperature treatments. There were no significant treatment effects on the composite performance index. Adult female longevity was lower after rearing at constant versus fluctuating temperature, but there was no difference between June and August, nor did size affect longevity. There was no effect of treatments on blood feeding and a limited effect on egg production. We conclude that seasonal temperatures and photoperiods during development have limited effects on this population of A. triseriatus and find little evidence of strong effects of fluctuating versus constant temperatures. © The Authors 2015. Published by Oxford University Press on behalf of Entomological Society of America. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

  16. Solving inverse problems with the unfolding program TRUEE: Examples in astroparticle physics

    International Nuclear Information System (INIS)

    Milke, N.; Doert, M.; Klepser, S.; Mazin, D.; Blobel, V.; Rhode, W.

    2013-01-01

    The unfolding program TRUEE is a software package for the numerical solution of inverse problems. The algorithm was first applied in the FORTRAN 77 program RUN. RUN is an event-based unfolding algorithm which makes use of the Tikhonov regularization. It has been tested and compared to different unfolding applications and stood out with notably stable results and reliable error estimation. TRUEE is a conversion of RUN to C++, which works within the powerful ROOT framework. The program has been extended for more user-friendliness and delivers unfolding results which are identical to RUN. Beside the simplicity of the installation of the software and the generation of graphics, there are new functions, which facilitate the choice of unfolding parameters and observables for the user. In this paper, we introduce the new unfolding program and present its performance by applying it to two exemplary data sets from astroparticle physics, taken with the MAGIC telescopes and the IceCube neutrino detector, respectively.

  17. Numerical Simulations of Evaporating Sprays in High Pressure and Temperature Operating Conditions (Engine Combustion Network [ECN])

    Science.gov (United States)

    2014-05-01

    temperature effect in nonreacting and reacting diesel sprays using a novel injector , and imaging diagnostics for liquid phase penetration, light-off...ambient conditions. A single hole, modern common rail injector with an injector diameter of 90 µ (Bosch CRIN 2.4) is used at typical diesel injection...Temperature (K) 363 Ambient temperature (K) 900 Nozzle Diameter (mm) 0.09 Ambient density (kg/m3) 22.8 Injection Duration (ms) 1.5 Number of injector holes

  18. Temperature Effects on Tensile and Compressive Mechanical Behaviors of C-S-H Structure via Atomic Simulation

    Directory of Open Access Journals (Sweden)

    Hao Xin

    2017-01-01

    Full Text Available An atomic scale model of amorphous calcium silicate hydrate (C-S-H with Ca/Si ratio of 1.67 is constructed. Effects of temperature on mechanical properties of C-S-H structure under tensile and compressive loading in the layered direction are investigated via molecular dynamics simulations. Results from present simulations show that (1 the tensile strength and Young’s modulus of C-S-H structure significantly decrease with the increase of the temperature; (2 the water layer plays an important role in the mechanical properties of C-S-H structure; (3 the compressive strength is stronger than tensile strength, which corresponds with the characteristic of cement paste.

  19. Analysis of a high-resolution regional climate simulation for Alpine temperature. Validation and influence of the NAO

    Energy Technology Data Exchange (ETDEWEB)

    Proemmel, K. [GKSS-Forschungszentrum Geesthacht GmbH (Germany). Inst. fuer Kuestenforschung

    2008-11-06

    To determine whether the increase in resolution of climate models improves the representation of climate is a crucial topic in regional climate modelling. An improvement over coarser-scale models is expected especially in areas with complex orography or along coastlines. However, some studies have shown no clear added value for regional climate models. In this study a high-resolution regional climate model simulation performed with REMO over the period 1958-1998 is analysed for 2m temperature over the orographically complex European Alps and their surroundings called the Greater Alpine Region (GAR). The model setup is in hindcast mode meaning that the simulation is driven with perfect boundary conditions by the ERA40 reanalysis through prescribing the values at the lateral boundaries and spectral nudging of the large-scale wind field inside the model domain. The added value is analysed between the regional climate simulation with a resolution of 1/6 and the driving reanalysis with a resolution of 1.125 . Before analysing the added value both the REMO simulation and the ERA40 reanalysis are validated against different station datasets of monthly and daily mean 2m temperature. The largest dataset is the dense, homogenised and quality controlled HISTALP dataset covering the whole GAR, which gave the opportunity for the validation undertaken in this study. The temporal variability of temperature, as quantified by correlation, is well represented by both REMO and ERA40. However, both show considerable biases. The REMO bias reaches 3 K in summer in regions known to experience a problem with summer drying in a number of regional models. In winter the bias is strongly influenced by the choice of the temperature lapse rate, which is applied to compare grid box and station data at different altitudes, and has the strongest influence on inner Alpine subregions where the altitude differences are largest. By applying a constant lapse rate the REMO bias in winter in the high

  20. Numerical simulation and geometry optimization of hot-gas mixing in lower plenum of high temperature gas-cooled reactor

    International Nuclear Information System (INIS)

    Wang Hang; Wang Jie; Laurien, E.

    2010-01-01

    The lower plenum in high temperature gas-cooled reactor was designed to mix the gas of different temperatures from the reactor core. Previous researches suggest the current geometry of the lower plenum to be improved for better mixing capability and lower pressure drop. In the presented work, a series of varied geometries were investigated with numerical simulation way. The choice of appropriate mesh type and size used in the geometry variation was discussed with the reference of experimental data. The original thin ribs in the current design were merged into thicker ones, and a junction located at the starting end of the outlet pipe was introduced. After comparing several potential optimization methods, an improved geometry was selected with the merged ribs increasing the pre-defined mixing coefficient and the junction reducing the pressure drop. Future work was discussed based on the simulation of real reactor case. The work shows a direction for design improvements of the lower plenum geometry. (authors)

  1. Study on the Simulation of Crud Formation using Piping Materials of Nuclear Power Plant in High Temperature Water

    International Nuclear Information System (INIS)

    Kim, Sang Hyun; Kim, In Sup; Lee, Kun Jai

    2005-01-01

    High temperature - high pressure apparatus was developed to simulate nickel fewite corrosion products which were main compositions of the radioactive crud in the nuclear power plant. Corrosion product similar to the crud was obtained by a tube accumulator system. Nickel alloy (Inconel 690) and carbon steel (SA106 Gr. C) were corroded at 270 in the corrosion product generator. Ni ions and Fe ions dissolved by corrosion reaction were able to be transported to the accumulator because the crud generation mechanism was the solubility change with temperature. To evaluate the properties of simulated corrosion products, scanning electron microscope (SEM) observation and EDAX analysis were performed. SEM observation of corrosion product showed the needle like or crystal structure of oxide depending on precipitating location. The crystal oxide was the nickel ferrite, which was similar to the crud in nuclear power plants.

  2. A kinetic model to simulate the effect of cooking time-temperature on the gastric digestion of meat

    OpenAIRE

    Kondjoyan, Alain; Daudin, Jean-Dominique; Portanguen, Stéphane; Aubry, Laurent; Sante-Lhoutellier, Veronique

    2014-01-01

    A kinetic model was developed to predict the effect of cooking time and temperature on the digestibility of myofibrillar proteins. The predictions were confronted to the measurement of the in vitro digestibility of myofibrillar proteins coming from either slices of beef meat heated in water bath or from a piece of meat roasted in a domestic oven. The model was able to simulate the in vitro measurements for the meat pieces of different sizes cooked under different condi...

  3. Mixing-to-eruption timescales: an integrated model combining numerical simulations and high-temperature experiments with natural melts

    Science.gov (United States)

    Montagna, Chiara; Perugini, Diego; De Campos, Christina; Longo, Antonella; Dingwell, Donald Bruce; Papale, Paolo

    2015-04-01

    Arrival of magma from depth into shallow reservoirs and associated mixing processes have been documented as possible triggers of explosive eruptions. Quantifying the timing from beginning of mixing to eruption is of fundamental importance in volcanology in order to put constraints about the possible onset of a new eruption. Here we integrate numerical simulations and high-temperature experiment performed with natural melts with the aim to attempt identifying the mixing-to-eruption timescales. We performed two-dimensional numerical simulations of the arrival of gas-rich magmas into shallow reservoirs. We solve the fluid dynamics for the two interacting magmas evaluating the space-time evolution of the physical properties of the mixture. Convection and mingling develop quickly into the chamber and feeding conduit/dyke. Over time scales of hours, the magmas in the reservoir appear to have mingled throughout, and convective patterns become harder to identify. High-temperature magma mixing experiments have been performed using a centrifuge and using basaltic and phonolitic melts from Campi Flegrei (Italy) as initial end-members. Concentration Variance Decay (CVD), an inevitable consequence of magma mixing, is exponential with time. The rate of CVD is a powerful new geochronometer for the time from mixing to eruption/quenching. The mingling-to-eruption time of three explosive volcanic eruptions from Campi Flegrei (Italy) yield durations on the order of tens of minutes. These results are in perfect agreement with the numerical simulations that suggest a maximum mixing time of a few hours to obtain a hybrid mixture. We show that integration of numerical simulation and high-temperature experiments can provide unprecedented results about mixing processes in volcanic systems. The combined application of numerical simulations and CVD geochronometer to the eruptive products of active volcanoes could be decisive for the preparation of hazard mitigation during volcanic unrest.

  4. Model based rib-cage unfolding for trauma CT

    Science.gov (United States)

    von Berg, Jens; Klinder, Tobias; Lorenz, Cristian

    2018-03-01

    A CT rib-cage unfolding method is proposed that does not require to determine rib centerlines but determines the visceral cavity surface by model base segmentation. Image intensities are sampled across this surface that is flattened using a model based 3D thin-plate-spline registration. An average rib centerline model projected onto this surface serves as a reference system for registration. The flattening registration is designed so that ribs similar to the centerline model are mapped onto parallel lines preserving their relative length. Ribs deviating from this model appear deviating from straight parallel ribs in the unfolded view, accordingly. As the mapping is continuous also the details in intercostal space and those adjacent to the ribs are rendered well. The most beneficial application area is Trauma CT where a fast detection of rib fractures is a crucial task. Specifically in trauma, automatic rib centerline detection may not be guaranteed due to fractures and dislocations. The application by visual assessment on the large public LIDC data base of lung CT proved general feasibility of this early work.

  5. Constrained Unfolding of a Helical Peptide: Implicit versus Explicit Solvents.

    Directory of Open Access Journals (Sweden)

    Hailey R Bureau

    Full Text Available Steered Molecular Dynamics (SMD has been seen to provide the potential of mean force (PMF along a peptide unfolding pathway effectively but at significant computational cost, particularly in all-atom solvents. Adaptive steered molecular dynamics (ASMD has been seen to provide a significant computational advantage by limiting the spread of the trajectories in a staged approach. The contraction of the trajectories at the end of each stage can be performed by taking a structure whose nonequilibrium work is closest to the Jarzynski average (in naive ASMD or by relaxing the trajectories under a no-work condition (in full-relaxation ASMD--namely, FR-ASMD. Both approaches have been used to determine the energetics and hydrogen-bonding structure along the pathway for unfolding of a benchmark peptide initially constrained as an α-helix in a water environment. The energetics are quite different to those in vacuum, but are found to be similar between implicit and explicit solvents. Surprisingly, the hydrogen-bonding pathways are also similar in the implicit and explicit solvents despite the fact that the solvent contact plays an important role in opening the helix.

  6. Inhibition of the Unfolded Protein Response Mechanism Prevents Cardiac Fibrosis.

    Directory of Open Access Journals (Sweden)

    Jody Groenendyk

    Full Text Available Cardiac fibrosis attributed to excessive deposition of extracellular matrix proteins is a major cause of heart failure and death. Cardiac fibrosis is extremely difficult and challenging to treat in a clinical setting due to lack of understanding of molecular mechanisms leading to cardiac fibrosis and effective anti-fibrotic therapies. The objective in this study was to examine whether unfolded protein response (UPR pathway mediates cardiac fibrosis and whether a pharmacological intervention to modulate UPR can prevent cardiac fibrosis and preserve heart function.We demonstrate here that the mechanism leading to development of fibrosis in a mouse with increased expression of calreticulin, a model of heart failure, stems from impairment of endoplasmic reticulum (ER homeostasis, transient activation of the unfolded protein response (UPR pathway and stimulation of the TGFβ1/Smad2/3 signaling pathway. Remarkably, sustained pharmacologic inhibition of the UPR pathway by tauroursodeoxycholic acid (TUDCA is sufficient to prevent cardiac fibrosis, and improved exercise tolerance.We show that the mechanism leading to development of fibrosis in a mouse model of heart failure stems from transient activation of UPR pathway leading to persistent remodelling of cardiac tissue. Blocking the activation of the transiently activated UPR pathway by TUDCA prevented cardiac fibrosis, and improved prognosis. These findings offer a window for additional interventions that can preserve heart function.

  7. A neutron spectrum unfolding code based on iterative procedures

    International Nuclear Information System (INIS)

    Ortiz R, J. M.; Vega C, H. R.

    2012-10-01

    In this work, the version 3.0 of the neutron spectrum unfolding code called Neutron Spectrometry and Dosimetry from Universidad Autonoma de Zacatecas (NSDUAZ), is presented. This code was designed in a graphical interface under the LabVIEW programming environment and it is based on the iterative SPUNIT iterative algorithm, using as entrance data, only the rate counts obtained with 7 Bonner spheres based on a 6 Lil(Eu) neutron detector. The main features of the code are: it is intuitive and friendly to the user; it has a programming routine which automatically selects the initial guess spectrum by using a set of neutron spectra compiled by the International Atomic Energy Agency. Besides the neutron spectrum, this code calculates the total flux, the mean energy, H(10), h(10), 15 dosimetric quantities for radiation protection porpoises and 7 survey meter responses, in four energy grids, based on the International Atomic Energy Agency compilation. This code generates a full report in html format with all relevant information. In this work, the neutron spectrum of a 241 AmBe neutron source on air, located at 150 cm from detector, is unfolded. (Author)

  8. Spectrum unfolding by the least-squares methods

    International Nuclear Information System (INIS)

    Perey, F.G.

    1977-01-01

    The method of least squares is briefly reviewed, and the conditions under which it may be used are stated. From this analysis, a least-squares approach to the solution of the dosimetry neutron spectrum unfolding problem is introduced. The mathematical solution to this least-squares problem is derived from the general solution. The existence of this solution is analyzed in some detail. A chi 2 -test is derived for the consistency of the input data which does not require the solution to be obtained first. The fact that the problem is technically nonlinear, but should be treated in general as a linear one, is argued. Therefore, the solution should not be obtained by iteration. Two interpretations are made for the solution of the code STAY'SL, which solves this least-squares problem. The relationship of the solution to this least-squares problem to those obtained currently by other methods of solving the dosimetry neutron spectrum unfolding problem is extensively discussed. It is shown that the least-squares method does not require more input information than would be needed by current methods in order to estimate the uncertainties in their solutions. From this discussion it is concluded that the proposed least-squares method does provide the best complete solution, with uncertainties, to the problem as it is understood now. Finally, some implications of this method are mentioned regarding future work required in order to exploit its potential fully

  9. Effects of temperature and nitrogen supply on post-floral growth of wheat : measurements and simulations

    NARCIS (Netherlands)

    Vos, J.

    1981-01-01

    Warmth accelerates the rate of grain growth in wheat, but the temperature coefficient expressed as Q 10 decreases gradually between 10 and 25°C. The rate of protein deposition responds more to temperature than the total grain dry matter accumulation rate. Warmth shortens the

  10. Modeling and simulation of control system response to temperature disturbances in a coupled heat exchangers-AHTR system

    International Nuclear Information System (INIS)

    Skavdahl, I.; Utgikar, V.P.; Christensen, R.; Sabharwall, P.; Chen, M.; Sun, X.

    2016-01-01

    Highlights: • Control architecture defined for nuclear reactor-coupled heat exchangers system. • MATLAB code developed for simulation of system response for various temperature disturbances in the system. • Control system effective in maintaining controlled variables at desired set points. • New equilibrium steady state established using controllers. • Adaptive control system capable of switching manipulated variables based on system constraints. - Abstract: An effective control strategy is essential for maintaining optimum operational efficiency of the Advanced High Temperature Reactor (AHTR)-intermediate heat exchanger (IHX)-secondary heat exchanger (SHX) system for power conversion or process heat applications. A control system design is presented in this paper for the control of the coupled intermediate and secondary heat exchangers. The cold side outlet temperature of the SHX (T_c_o) and the hot side outlet temperature of the IHX (T_h_o_2) were identified as the controlled variables that were maintained at their set points by manipulating the flow rates of heat exchange media. Transfer functions describing the relationships between the controlled variables and the manipulated and load variables were developed and the system response to various temperature disturbances was simulated using a custom-developed MATLAB program. It was found that a step disturbance of ±10 °C in the process loop changed the thermal duty by ±650 kW, equal to 6.5% of the initial duty. Similar disturbances in the primary loop had a higher impact on the system. The control system design included a provision for the switching of manipulated variables to limit the adjustment in the magnitudes of the primary manipulated variables. Simulation results indicate that the controlled variables are maintained successfully at their desired points by the control system.

  11. Modeling and simulation of control system response to temperature disturbances in a coupled heat exchangers-AHTR system

    Energy Technology Data Exchange (ETDEWEB)

    Skavdahl, I. [Department of Chemical and Materials Engineering, University of Idaho, Moscow, ID 83844 (United States); Utgikar, V.P., E-mail: vutgikar@uidaho.edu [Department of Chemical and Materials Engineering, University of Idaho, Moscow, ID 83844 (United States); Christensen, R. [Nuclear Engineering Program, University of Idaho, Idaho Falls, ID 83402 (United States); Sabharwall, P. [Idaho National Laboratory, Idaho Falls, ID 83415 (United States); Chen, M.; Sun, X. [Nuclear Engineering Program, Department of Mechanical and Aerospace Engineering, The Ohio State University, Columbus, OH 43210 (United States)

    2016-04-15

    Highlights: • Control architecture defined for nuclear reactor-coupled heat exchangers system. • MATLAB code developed for simulation of system response for various temperature disturbances in the system. • Control system effective in maintaining controlled variables at desired set points. • New equilibrium steady state established using controllers. • Adaptive control system capable of switching manipulated variables based on system constraints. - Abstract: An effective control strategy is essential for maintaining optimum operational efficiency of the Advanced High Temperature Reactor (AHTR)-intermediate heat exchanger (IHX)-secondary heat exchanger (SHX) system for power conversion or process heat applications. A control system design is presented in this paper for the control of the coupled intermediate and secondary heat exchangers. The cold side outlet temperature of the SHX (T{sub co}) and the hot side outlet temperature of the IHX (T{sub ho2}) were identified as the controlled variables that were maintained at their set points by manipulating the flow rates of heat exchange media. Transfer functions describing the relationships between the controlled variables and the manipulated and load variables were developed and the system response to various temperature disturbances was simulated using a custom-developed MATLAB program. It was found that a step disturbance of ±10 °C in the process loop changed the thermal duty by ±650 kW, equal to 6.5% of the initial duty. Similar disturbances in the primary loop had a higher impact on the system. The control system design included a provision for the switching of manipulated variables to limit the adjustment in the magnitudes of the primary manipulated variables. Simulation results indicate that the controlled variables are maintained successfully at their desired points by the control system.

  12. Characterization of the residual structure in the unfolded state of the Delta 131 Delta fragment of staphylococcal nuclease

    DEFF Research Database (Denmark)

    Francis, C. J.; Lindorff-Larsen, Kresten; Best, R. B.

    2006-01-01

    dynamics simulations to characterise the residual structure of the 131 fragment of staphylococcal nuclease under physiological conditions. Our findings indicate that 131 under these conditions shows a tendency to form transiently hydrophobic clusters similar to those present in the native state of wild......The determination of the conformational preferences in unfolded states of proteins constitutes an important challenge in structural biology. We use inter-residue distances estimated from site-directed spin-labeling NMR experimental measurements as ensemble-averaged restraints in all-atom molecular...

  13. Mapping of unfolding states of integral helical membrane proteins by GPS-NMR and scattering techniques

    DEFF Research Database (Denmark)

    Calcutta, Antonello; Jessen, Christian M; Behrens, Manja Annette

    2012-01-01

    induced by unfolding of an integral membrane protein, namely TFE-induced unfolding of KcsA solubilized by the n-dodecyl ß-d-maltoside (DDM) surfactant is investigated by the recently introduced GPS-NMR (Global Protein folding State mapping by multivariate NMR) (Malmendal et al., PlosONE 5, e10262 (2010......)) along with dynamic light scattering (DLS) and small-angle X-ray scattering (SAXS). GPS-NMR is used as a tool for fast analysis of the protein unfolding processes upon external perturbation, and DLS and SAXS are used for further structural characterization of the unfolding states. The combination allows...

  14. Artificial neural networks for dynamic monitoring of simulated-operating parameters of high temperature gas cooled engineering test reactor (HTTR)

    International Nuclear Information System (INIS)

    Seker, Serhat; Tuerkcan, Erdinc; Ayaz, Emine; Barutcu, Burak

    2003-01-01

    This paper addresses to the problem of utilisation of the artificial neural networks (ANNs) for detecting anomalies as well as physical parameters of a nuclear power plant during power operation in real time. Three different types of neural network algorithms were used namely, feed-forward neural network (back-propagation, BP) and two types of recurrent neural networks (RNN). The data used in this paper were gathered from the simulation of the power operation of the Japan's High Temperature Engineering Testing Reactor (HTTR). For the wide range of power operation, 56 signals were generated by the reactor dynamic simulation code for several hours of normal power operation at different power ramps between 30 and 100% nominal power. Paper will compare the outcomes of different neural networks and presents the neural network system and the determination of physical parameters from the simulated operating data

  15. Non-dissipative kinetic simulation and analytical solution of three-mode equations of ion temperature gradient instability

    International Nuclear Information System (INIS)

    Watanabe, T.-H.; Sugama, H.; Sato, T.

    1999-12-01

    A non-dissipative drift kinetic simulation scheme, which rigorously satisfies the time-reversibility, is applied to the three-mode coupling problem of the ion temperature gradient (ITG) instability. It is found from the simulation that the three-mode ITG system repeats growth and decay with a period which shows a logarithmic divergence for infinitesimal initial perturbations. Accordingly, time average of the mode amplitude vanishes, as the initial amplitude approaches to zero. An exact solution is analytically given for a class of initial conditions. An excellent agreement is confirmed between the analytical solution and numerical results. The results obtained here provide a useful reference for basic benchmarking of theories and simulation of the ITG modes. (author)

  16. Simulation and Experimental Study on Effect of Phase Change Material Thickness to Reduce Temperature of Photovoltaic Panel

    Science.gov (United States)

    Indartono, Y. S.; Prakoso, S. D.; Suwono, A.; Zaini, I. N.; Fernaldi, B.

    2015-09-01

    Solar energy is promising renewable energy which can be applied in Indonesia. Average solar radiation in the country is 4.8 kWh/day/m2. Weakness of silicon-based photovoltaic (PV) is efficiency reduction caused by temperature increase. Many attempts have been done to reduce PV temperature. In previous study, palm oil, which is widely available in Indonesia, is suitable to be used as phase change material (PCM) to reduce PV temperature. In this study, thickness of aluminium rectangular-tube containing phase change material oil is varied. The tube is placed at back part of PV. Numerical and experimental study was done to evaluate the effect of tube thickness to the temperature reduction of the PV. Variation of tube thickness used in the experiment is 50.8mm, 76.2 mm, 101.6 mm. Both studies show that increase of PCM thickness reduces PV temperature. Higher PCM thickness cause large reduction on PV temperature. Simulation result shows there is an optimum thickness of the PCM which is applied to the PV.

  17. Simulation and Experimental Study on Effect of Phase Change Material Thickness to Reduce Temperature of Photovoltaic Panel

    International Nuclear Information System (INIS)

    Indartono, Y S; Prakoso, S D; Suwono, A; Zaini, I N; Fernaldi, B

    2015-01-01

    Solar energy is promising renewable energy which can be applied in Indonesia. Average solar radiation in the country is 4.8 kWh/day/m2. Weakness of silicon-based photovoltaic (PV) is efficiency reduction caused by temperature increase. Many attempts have been done to reduce PV temperature. In previous study, palm oil, which is widely available in Indonesia, is suitable to be used as phase change material (PCM) to reduce PV temperature. In this study, thickness of aluminium rectangular-tube containing phase change material oil is varied. The tube is placed at back part of PV. Numerical and experimental study was done to evaluate the effect of tube thickness to the temperature reduction of the PV. Variation of tube thickness used in the experiment is 50.8mm, 76.2 mm, 101.6 mm. Both studies show that increase of PCM thickness reduces PV temperature. Higher PCM thickness cause large reduction on PV temperature. Simulation result shows there is an optimum thickness of the PCM which is applied to the PV. (paper)

  18. Streamline three-dimensional thermal model of a lithium titanate pouch cell battery in extreme temperature conditions with module simulation

    Science.gov (United States)

    Jaguemont, Joris; Omar, Noshin; Martel, François; Van den Bossche, Peter; Van Mierlo, Joeri

    2017-11-01

    In this paper, the development of a three-dimensional (3D) lithium titanium oxide (LTO) pouch cell is presented to first better comprehend its thermal behavior within electrified vehicle applications, but also to propose a strong modeling base for future thermal management system. Current 3D-thermal models are based on electrochemical reactions which are in need for elaborated meshing effort and long computational time. There lacks a fast electro-thermal model which can capture voltage, current and thermal distribution variation during the whole process. The proposed thermal model is a reduce-effort temperature simulation approach involving a 0D-electrical model accommodating a 3D-thermal model to exclude electrochemical processes. The thermal model is based on heat-transfer theory and its temperature distribution prediction incorporates internal conduction and heat generation effect as well as convection. In addition, experimental tests are conducted to validate the model. Results show that both the heat dissipation rate and surface temperature uniformity data are in agreement with simulation results, which satisfies the application requirements for electrified vehicles. Additionally, a LTO battery pack sizing and modeling is also designed, applied and displays a non-uniformity of the cells under driving operation. Ultimately, the model will serve as a basis for the future development of a thermal strategy for LTO cells that operate in a large temperature range, which is a strong contribution to the existing body of scientific literature.

  19. The Effect of a Simulated Basketball Game on Players’ Sprint and Jump Performance, Temperature and Muscle Damage

    Directory of Open Access Journals (Sweden)

    Pliauga Vytautas

    2015-06-01

    Full Text Available Despite extensive data regarding the demands of playing basketball, the relative importance of factors that cause fatigue and muscle potentiation has been explored only tentatively and remains unclear. The aim of this experimental field study was to assess changes in leg muscle power and relate these changes to body temperature modifications and indices of exercise-induced muscle damage in response to a simulated basketball game. College-level male basketball players (n=10 were divided into two teams to play a simulated basketball game. Ten-meter sprint and vertical counter-movement jump tests, core body temperature and creatine-kinase activity were measured within 48 h after the game. The participants’ body temperatures increased after a warm-up (1.9%, p200%, p30%, p<0.05 after the game, indicating damage to the players’ muscles. The basketball players’ sprint and jump performance appear to be at least in part associated with body temperature changes, which might contribute to counteract fatigue during the larger part of a basketball game.

  20. The Effect of a Simulated Basketball Game on Players' Sprint and Jump Performance, Temperature and Muscle Damage.

    Science.gov (United States)

    Pliauga, Vytautas; Kamandulis, Sigitas; Dargevičiūtė, Gintarė; Jaszczanin, Jan; Klizienė, Irina; Stanislovaitienė, Jūratė; Stanislovaitis, Aleksas

    2015-06-27

    Despite extensive data regarding the demands of playing basketball, the relative importance of factors that cause fatigue and muscle potentiation has been explored only tentatively and remains unclear. The aim of this experimental field study was to assess changes in leg muscle power and relate these changes to body temperature modifications and indices of exercise-induced muscle damage in response to a simulated basketball game. College-level male basketball players (n=10) were divided into two teams to play a simulated basketball game. Ten-meter sprint and vertical counter-movement jump tests, core body temperature and creatine-kinase activity were measured within 48 h after the game. The participants' body temperatures increased after a warm-up (1.9%, pjump height (3.8%, pbasketball game. There was a significant increase in creatine-kinase at 24 h (>200%, p30%, pbasketball players' sprint and jump performance appear to be at least in part associated with body temperature changes, which might contribute to counteract fatigue during the larger part of a basketball game.

  1. The Effect of a Simulated Basketball Game on Players’ Sprint and Jump Performance, Temperature and Muscle Damage

    Science.gov (United States)

    Pliauga, Vytautas; Kamandulis, Sigitas; Dargevičiūtė, Gintarė; Jaszczanin, Jan; Klizienė, Irina; Stanislovaitienė, Jūratė; Stanislovaitis, Aleksas

    2015-01-01

    Despite extensive data regarding the demands of playing basketball, the relative importance of factors that cause fatigue and muscle potentiation has been explored only tentatively and remains unclear. The aim of this experimental field study was to assess changes in leg muscle power and relate these changes to body temperature modifications and indices of exercise-induced muscle damage in response to a simulated basketball game. College-level male basketball players (n=10) were divided into two teams to play a simulated basketball game. Ten-meter sprint and vertical counter-movement jump tests, core body temperature and creatine-kinase activity were measured within 48 h after the game. The participants’ body temperatures increased after a warm-up (1.9%, pjump height (3.8%, pbasketball game. There was a significant increase in creatine-kinase at 24 h (>200%, p30%, pbasketball players’ sprint and jump performance appear to be at least in part associated with body temperature changes, which might contribute to counteract fatigue during the larger part of a basketball game. PMID:26240660

  2. Effects of temperature and velocity of droplet ejection process of simulated nanojets onto a moving plate's surface

    International Nuclear Information System (INIS)

    Fang, T.-H.; Chang, W.-J.; Lin, S.-L.

    2006-01-01

    This paper uses molecular dynamics simulation based on the Lennard-Jones potential to study the effects that temperature and velocity have on, the nanojet droplet ejection process, when the droplet is ejected at an angle onto a moving plate's surface. According to the analysis, it was found that the width of the spreading droplet increased as the temperature and the time were increased. Also found was an energy wave phenomenon. The contact angle of the droplet deposited on the plate decreased as the temperature was increased. Furthermore, the layer phenomena became apparent when the atoms were deposited on a moving plate. Thinner film layers were obtained as the velocity of the moving plate was increased. The contact angle on the left side of the droplet was larger than that on the right side when the plate was moving from right to left

  3. Physical robustness of canopy temperature models for crop heat stress simulation across environments and production conditions

    DEFF Research Database (Denmark)

    Webber, Heidi; White, Jeffrey W; Kimball, Bruce

    2018-01-01

    to simulate Tc. Model performance in predicting Tc was evaluated for two experiments in continental North America with various water, nitrogen and CO2 treatments. An empirical model fit to one dataset had the best performance, followed by the EBSC models. Stability conditions explained much of the differences...... between modeling approaches. More accurate simulation of heat stress will likely require use of energy balance approaches that consider atmospheric stability conditions....

  4. Evaluation of a new neutron energy spectrum unfolding code based on an Adaptive Neuro-Fuzzy Inference System (ANFIS).

    Science.gov (United States)

    Hosseini, Seyed Abolfazl; Esmaili Paeen Afrakoti, Iman

    2018-01-17

    The purpose of the present study was to reconstruct the energy spectrum of a poly-energetic neutron source using an algorithm developed based on an Adaptive Neuro-Fuzzy Inference System (ANFIS). ANFIS is a kind of artificial neural network based on the Takagi-Sugeno fuzzy inference system. The ANFIS algorithm uses the advantages of both fuzzy inference systems and artificial neural networks to improve the effectiveness of algorithms in various applications such as modeling, control and classification. The neutron pulse height distributions used as input data in the training procedure for the ANFIS algorithm were obtained from the simulations performed by MCNPX-ESUT computational code (MCNPX-Energy engineering of Sharif University of Technology). Taking into account the normalization condition of each energy spectrum, 4300 neutron energy spectra were generated randomly. (The value in each bin was generated randomly, and finally a normalization of each generated energy spectrum was performed). The randomly generated neutron energy spectra were considered as output data of the developed ANFIS computational code in the training step. To calculate the neutron energy spectrum using conventional methods, an inverse problem with an approximately singular response matrix (with the determinant of the matrix close to zero) should be solved. The solution of the inverse problem using the conventional methods unfold neutron energy spectrum with low accuracy. Application of the iterative algorithms in the solution of such a problem, or utilizing the intelligent algorithms (in which there is no need to solve the problem), is usually preferred for unfolding of the energy spectrum. Therefore, the main reason for development of intelligent algorithms like ANFIS for unfolding of neutron energy spectra is to avoid solving the inverse problem. In the present study, the unfolded neutron energy spectra of 252Cf and 241Am-9Be neutron sources using the developed computational code were

  5. Predict the glass transition temperature and plasticization of β-cyclodextrin/water binary system by molecular dynamics simulation.

    Science.gov (United States)

    Zhou, Guohui; Zhao, Tianhai; Wan, Jie; Liu, Chengmei; Liu, Wei; Wang, Risi

    2015-01-12

    The glass transition temperature, diffusion behavior and plasticization of β-cyclodextrin (β-CD), and three amorphous β-CD/water mixtures (3%, 5% and 10% [w/w] water, respectively) were investigated by molecular dynamics simulation, which were performed using Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies (COMPASS) force field and isothermal-isobaric ensembles. The specific volumes of four amorphous cells were obtained as a function of temperature. The glass transition temperatures (T(g)) were estimated to be 334.25 K, 325.12 K, 317.32 K, and 305.41 K for amorphous β-CD containing 0%, 3%, 5% and 10% w/w water, respectively, which compares well with the values observed in published literature. The radial distribution function was computed to elucidate the intermolecular interactions between amorphous β-CD and water, which acts as a plasticizer. These results indicate that the hydrogen bond interactions of oxygen in hydroxyl ions was higher than oxygen in acetal groups in β-CD amorphous mixtures with that in water, due to less accessibility of ring oxygens to the surrounding water molecules. The mobility of water molecules was investigated over various temperature ranges, including the rubbery and glassy phases of the β-CD/water mixtures, by calculating the diffusion coefficients and the fractional free volume. In β-CD amorphous models, the higher mobility of water molecules was observed at temperatures above Tg, and almost no change was observed at temperatures below T(g). Copyright © 2014 Elsevier Ltd. All rights reserved.

  6. Temperature escalation in PWR fuel rod simulator bundles due to the Zircaloy/steam reaction: Test ESBU-2A

    International Nuclear Information System (INIS)

    Hagen, S.; Kapulla, H.; Malauschek, H.; Wallenfels, K.P.; Peck, S.O.

    1984-07-01

    This report describes the test conduct and results of the bundle test ESBU-2A, which was run to investigate the temperature escalation of zircaloy clad fuel rods. This investigation of temperature escalation is part of a series of out-of-pile experiments, performed within the framework of the PNS Severe Fuel Damage Program. The test bundle was of a 3 x 3 array of fuel rod simulators with a 0.4 m heated length. The fuel rod simulators were electrically heated and consisted of tungsten heaters, UO 2 annular pellets, and zircaloy cladding. A nominal steam flow of 0.7 g/s was inlet to the bundle. The bundle was surrounded by a zircaloy shroud which was insulated with ZrO 2 fiber ceramic wrap. The initial heatup rate of the bundle was 0.4 0 C/s. The temperature escalation began at the 255 mm elevation after 1200 0 C had been reached. At this elevation, the measured peak temperature was limited to 1500 0 C. It was concluded from different thermocouple results, that induced by this first escalation melt was formed in the lower part of the bundle. Consequently, the escalation in the lower part must be much higher, at least up to the melting temperature of zircaloy. Due to the failure in the steam production system, steam starvation in the upper region may explain the beginning of the escalation at the 255 mm elevation. The maximum temperature reached was 2175 0 C on the center rod at the end of the test. The unregularities in the steam supply may be the reason for less oxidation than expected. (orig./GL) [de

  7. Characterization and error analysis of an N×N unfolding procedure applied to filtered, photoelectric x-ray detector arrays. I. Formulation and testing

    Science.gov (United States)

    Fehl, D. L.; Chandler, G. A.; Stygar, W. A.; Olson, R. E.; Ruiz, C. L.; Hohlfelder, J. J.; Mix, L. P.; Biggs, F.; Berninger, M.; Frederickson, P. O.; Frederickson, R.

    2010-12-01

    An algorithm for spectral reconstructions (unfolds) and spectrally integrated flux estimates from data obtained by a five-channel, filtered x-ray-detector array (XRD) is described in detail and characterized. This diagnostic is a broad-channel spectrometer, used primarily to measure time-dependent soft x-ray flux emitted by z-pinch plasmas at the Z pulsed-power accelerator (Sandia National Laboratories, Albuquerque, New Mexico, USA), and serves as both a plasma probe and a gauge of accelerator performance. The unfold method, suitable for online analysis, arises naturally from general assumptions about the x-ray source and spectral properties of the channel responses; a priori constraints control the ill-posed nature of the inversion. The unfolded spectrum is not assumed to be Planckian. This study is divided into two consecutive papers. This paper considers three major issues: (a) Formulation of the unfold method.—The mathematical background, assumptions, and procedures leading to the algorithm are described: the spectral reconstruction Sunfold(E,t)—five histogram x-ray bins j over the x-ray interval, 137≤E≤2300eV at each time step t—depends on the shape and overlap of the calibrated channel responses and on the maximum electrical power delivered to the plasma. The x-ray flux Funfold is estimated as ∫Sunfold(E,t)dE. (b) Validation with simulations.—Tests of the unfold algorithm with known static and time-varying spectra are described. These spectra included—but were not limited to—Planckian spectra Sbb(E,T) (25≤T≤250eV), from which noise-free channel data were simulated and unfolded. For Planckian simulations with 125≤T≤250eV and typical responses, the binwise unfold values Sj and the corresponding binwise averages ⟨Sbb⟩j agreed to ˜20%, except where Sbb≪max⁡{Sbb}. Occasionally, unfold values Sj≲0 (artifacts) were encountered. The algorithm recovered ≳90% of the x-ray flux over the wider range, 75≤T≤250eV. For lower T, the

  8. Mathematical Simulation of Convective Heat Transfer in the Low-Temperature Storage of Liquefied Natural Gas

    Directory of Open Access Journals (Sweden)

    Shestakov Igor A.

    2015-01-01

    Full Text Available The article shows the results of mathematical modeling of convective heat transfer in the low-temperature storage of liquefied natural gas. Regime of natural convection in an enclosure with different intensity of the heat flux at the external borders are investigated. Was examined two-dimensional nonstationary problem within the model of Navier-Stokes in dimensionless variables “vorticity - stream function - temperature”. Distributions of hydrodynamic parameters and temperatures that characterize the basic regularities of the processes are obtained. Circulating flows are determined and carried out the analysis of vortices formation mechanism and the temperature distribution in solution at conditions of natural convection when the Grashof number (Gr = 106. A significant influence of heat transfer rate on solutions boundary on flow structure and temperature field in LNG storage tanks.

  9. Computer simulation of temperature-dependent growth of fractal and compact domains in diluted Ising models

    DEFF Research Database (Denmark)

    Sørensen, Erik Schwartz; Fogedby, Hans C.; Mouritsen, Ole G.

    1989-01-01

    temperature are studied as functions of temperature, time, and concentration. At zero temperature and high dilution, the growing solid is found to have a fractal morphology and the effective fractal exponent D varies with concentration and ratio of time scales of the two dynamical processes. The mechanism...... responsible for forming the fractal solid is shown to be a buildup of a locally high vacancy concentration in the active growth zone. The growth-probability measure of the fractals is analyzed in terms of multifractality by calculating the f(α) spectrum. It is shown that the basic ideas of relating...... probability measures of static fractal objects to the growth-probability distribution during formation of the fractal apply to the present model. The f(α) spectrum is found to be in the universality class of diffusion-limited aggregation. At finite temperatures, the fractal solid domains become metastable...

  10. Numerical simulation of transient moisture and temperature distribution in polycarbonate and aluminum electronic enclosures

    DEFF Research Database (Denmark)

    Shojaee Nasirabadi, Parizad; Jabbaribehnam, Mirmasoud; Hattel, Jesper Henri

    2016-01-01

    The challenge of developing a reliable electronic product requires huge amounts of resources and knowledge. Temperature and thermal features directly affect the life of electronic products. Furthermore, moisture can be damaging for electronic components. Nowadays, computational fluid dynamics (CF...

  11. Mathematical Simulation of Convective Heat Transfer in the Low-Temperature Storage of Liquefied Natural Gas

    OpenAIRE

    Shestakov, Igor; Dolgova, Anastasia; Maksimov, Vyacheslav Ivanovich

    2015-01-01

    The article shows the results of mathematical modeling of convective heat transfer in the low-temperature storage of liquefied natural gas. Regime of natural convection in an enclosure with different intensity of the heat flux at the external borders are investigated. Was examined two-dimensional nonstationary problem within the model of Navier-Stokes in dimensionless variables “vorticity - stream function - temperature”. Distributions of hydrodynamic parameters and temperatures that characte...

  12. A Temperature-Dependent Thermal Model of IGBT Modules Suitable for Circuit-Level Simulations

    DEFF Research Database (Denmark)

    Wu, Rui; Wang, Huai; Ma, Ke

    2014-01-01

    Thermal impedance of IGBT modules may vary with operating conditions due to that the thermal conductivity and heat capacity of materials are temperature dependent. This paper proposes a Cauer thermal model for a 1700 V/1000 A IGBT module with temperature-dependent thermal resistances and thermal ...... relevant reliability aspect performance. A test bench is built up with an ultra-fast infrared (IR) camera to validate the proposed thermal impedance model....

  13. Using sea surface temperatures to improve performance of single dynamical downscaling model in flood simulation under climate change

    Science.gov (United States)

    Chao, Y.; Cheng, C. T.; Hsiao, Y. H.; Hsu, C. T.; Yeh, K. C.; Liu, P. L.

    2017-12-01

    There are 5.3 typhoons hit Taiwan per year on average in last decade. Typhoon Morakot in 2009, the most severe typhoon, causes huge damage in Taiwan, including 677 casualties and roughly NT 110 billion (3.3 billion USD) in economic loss. Some researches documented that typhoon frequency will decrease but increase in intensity in western North Pacific region. It is usually preferred to use high resolution dynamical model to get better projection of extreme events; because coarse resolution models cannot simulate intense extreme events. Under that consideration, dynamical downscaling climate data was chosen to describe typhoon satisfactorily, this research used the simulation data from AGCM of Meteorological Research Institute (MRI-AGCM). Considering dynamical downscaling methods consume massive computing power, and typhoon number is very limited in a single model simulation, using dynamical downscaling data could cause uncertainty in disaster risk assessment. In order to improve the problem, this research used four sea surfaces temperatures (SSTs) to increase the climate change scenarios under RCP 8.5. In this way, MRI-AGCMs project 191 extreme typhoons in Taiwan (when typhoon center touches 300 km sea area of Taiwan) in late 21th century. SOBEK, a two dimensions flood simulation model, was used to assess the flood risk under four SSTs climate change scenarios in Tainan, Taiwan. The results show the uncertainty of future flood risk assessment is significantly decreased in Tainan, Taiwan in late 21th century. Four SSTs could efficiently improve the problems of limited typhoon numbers in single model simulation.

  14. Numerical Simulation of Heavy Rainfall in August 2014 over Japan and Analysis of Its Sensitivity to Sea Surface Temperature

    Directory of Open Access Journals (Sweden)

    Yuki Minamiguchi

    2018-02-01

    Full Text Available This study evaluated the performance of the Weather Research and Forecasting (WRF model version 3.7 for simulating a series of rainfall events in August 2014 over Japan and investigated the impact of uncertainty in sea surface temperature (SST on simulated rainfall in the record-high precipitation period. WRF simulations for the heavy rainfall were conducted for six different cases. The heavy rainfall events caused by typhoons and rain fronts were similarly accurately reproduced by three cases: the TQW_5km case with grid nudging for air temperature, humidity, and wind and with a horizontal resolution of 5 km; W_5km with wind nudging and 5-km resolution; and W_2.5km with wind nudging and 2.5-km resolution. Because the nudging for air temperature and humidity in TQW_5km suppresses the influence of SST change, and because W_2.5km requires larger computational load, W_5km was selected as the baseline case for a sensitivity analysis of SST. In the sensitivity analysis, SST around Japan was homogeneously changed by 1 K from the original SST data. The analysis showed that the SST increase led to a larger amount of precipitation in the study period in Japan, with the mean increase rate of precipitation being 13 ± 8% K−1. In additi