Asymmetric consequences of host plant occupation on the competition between the whiteflies Bemisia tabaci cryptic species MEAM1 and Trialeurodes vaporariorum (Hemiptera: Aleyrodidae).

PubMed

Zhang, Gui-Fen; Lövei, Gábor L; Hu, Man; Wan, Fang-Hao

2014-12-01

The two common whitefly species, Bemisia tabaci (Gennadius) MEAM1 and Trialeurodes vaporariorum (Westwood), often co-occur on their host plants. The effect of host plant occupation by one species on later-arriving conspecific individuals or on the other competing species was examined. Resource preoccupied by T. vaporariorum had mostly negative effects on the life history parameters of later-arriving conspecifics. Red-eyed nymph and immature survival of T. vaporariorum decreased when resource was preoccupied by conspecifics, irrespective of the previous occupation scenario. However, resource preoccupied by T. vaporariorum had only minor detrimental effects on the performance of later-arriving B. tabaci MEAM1. In the opposite colonisation sequence, previous occupation by B. tabaci MEAM1 had no significant effects on the life history parameters of later-arriving conspecifics, but severe detrimental effects were observed on the performance of later-arriving T. vaporariorum. Total immature survival of T. vaporariorum decreased in both weak and strong previous occupation situations by B. tabaci MEAM1. The interspecific interactions between B. tabaci MEAM1 and T. vaporariorum were asymmetric, with B. tabaci MEAM1 being the superior competitor. This superiority could partially explain the rapid spread of B. tabaci MEAM1 in China. © 2013 Society of Chemical Industry.

Natal Host Plants Can Alter Herbivore Competition.

PubMed

Pan, Huipeng; Preisser, Evan L; Su, Qi; Jiao, Xiaoguo; Xie, Wen; Wang, Shaoli; Wu, Qingjun; Zhang, Youjun

2016-01-01

Interspecific competition between herbivores is widely recognized as an important determinant of community structure. Although researchers have identified a number of factors capable of altering competitive interactions, few studies have addressed the influence of neighboring plant species. If adaptation to/ epigenetic effects of an herbivore's natal host plant alter its performance on other host plants, then interspecific herbivore interactions may play out differently in heterogeneous and homogenous plant communities. We tested wether the natal host plant of a whitefly population affected interactions between the Middle-east Asia Minor 1 (MEAM1) and Mediterranean (MED) cryptic species of the whitefly Bemisia tabaci by rearing the offspring of a cabbage-derived MEAM1 population and a poinsettia-derived MED population together on three different host plants: cotton, poinsettia, and cabbage. We found that MED dominated on poinsettia and that MEAM1 dominated on cabbage, results consistent with previous research. MED also dominated when reared with MEAM1 on cotton, however, a result at odds with multiple otherwise-similar studies that reared both species on the same natal plant. Our work provides evidence that natal plants affect competitive interactions on another plant species, and highlights the potential importance of neighboring plant species on herbivore community composition in agricultral systems.

Lethal and Sublethal Effects of Clothianidin on the Development and Reproduction of Bemisia tabaci (Hemiptera: Aleyrodidae) MED and MEAM1

PubMed Central

Fang, Yong; Wang, Jinda; Luo, Chen; Wang, Ran

2018-01-01

Abstract The Bemisia tabaci (Gennadius) cryptic species complex includes important crop pests, and among them, the cryptic species Mediterranean (MED) and Middle East-Asia Minor 1 (MEAM1) cause substantial crop losses in China. The second-generation neonicotinoid clothianidin acts as an agonist of the nicotinic acetylcholine receptor in the insect nervous system and has both stomach and contact activity. In this study, the toxicity of clothianidin and five other insecticides to MED and MEAM1 was examined. The sublethal effects of clothianidin on the development and reproduction of MED and MEAM1 were also investigated. Among the six insecticides tested, clothianidin showed toxicities to both MED and MEAM1 adults with LC50 values of 5.23 and 5.18 mg/liter, respectively. The sublethal effects of clothianidin were assessed by treating MED and MEAM1 adults with the LC25 of 1.58 and 1.13 mg/liter, respectively. The LC25 treatments accelerated the development of the F1 generation but reduced survival and fecundity of both species. Our results indicate that clothianidin could be useful for the management of B. tabaci MED and MEAM1. PMID:29718499

Natal Host Plants Can Alter Herbivore Competition

PubMed Central

Pan, Huipeng; Preisser, Evan L.; Su, Qi; Jiao, Xiaoguo; Xie, Wen; Wang, Shaoli; Wu, Qingjun

2016-01-01

Interspecific competition between herbivores is widely recognized as an important determinant of community structure. Although researchers have identified a number of factors capable of altering competitive interactions, few studies have addressed the influence of neighboring plant species. If adaptation to/ epigenetic effects of an herbivore’s natal host plant alter its performance on other host plants, then interspecific herbivore interactions may play out differently in heterogeneous and homogenous plant communities. We tested wether the natal host plant of a whitefly population affected interactions between the Middle-east Asia Minor 1 (MEAM1) and Mediterranean (MED) cryptic species of the whitefly Bemisia tabaci by rearing the offspring of a cabbage-derived MEAM1 population and a poinsettia-derived MED population together on three different host plants: cotton, poinsettia, and cabbage. We found that MED dominated on poinsettia and that MEAM1 dominated on cabbage, results consistent with previous research. MED also dominated when reared with MEAM1 on cotton, however, a result at odds with multiple otherwise-similar studies that reared both species on the same natal plant. Our work provides evidence that natal plants affect competitive interactions on another plant species, and highlights the potential importance of neighboring plant species on herbivore community composition in agricultral systems. PMID:28030636

Identification of glutathione S-transferases in Bemisia tabaci (Hemiptera: Aleyrodidae) and evidence that GSTd7 helps explain the difference in insecticide susceptibility between B. tabaci Middle East-Minor Asia 1 and Mediterranean.

PubMed

He, C; Xie, W; Yang, X; Wang, S-L; Wu, Q-J; Zhang, Y-J

2018-02-01

The Bemisia tabaci (Gennadius) (Hemiptera:Aleyrodidae) species complex includes invasive and destructive pests of field crops, and the sibling species MEAM1 and MED are its two most damaging members. Previous research indicated that the replacement of Middle East-Minor Asia 1 (MEAM1) by Mediterranean (MED) as the dominant B. tabaci species in China can be mainly attributed to MED's greater tolerance to insecticides. Glutathione S-transferases (GSTs) play important roles in the detoxification of hydrophobic toxic compounds. To increase our understanding of differences in insecticide resistance between B. tabaci MEAM1 and MED, we searched the genomic and transcriptomic databases and identified 23 putative GSTs in both B. tabaci MEAM1 and MED. Through measuring mRNA levels of 18 of the GSTs after B. tabaci MEAM1 and MED adults were exposed to the insecticide imidacloprid, we found that the expression levels were increased more in B. tabaci MED than in MEAM1 (in particular, the expression level of GST-d7 was increased by 4.39-fold relative to the control). Knockdown of GST-d7 in B. tabaci MED but not in B. tabaci MEAM1 resulted in a substantial increase in the mortality of imidacloprid-treated adults. These results indicate that differences in GST-d7 may help explain why insecticide tolerance is greater in B. tabaci MED than in B. tabaci MEAM1. © 2017 The Royal Entomological Society.

Music evoked autobiographical memory after severe acquired brain injury: preliminary findings from a case series.

PubMed

Baird, A; Samson, S

2014-01-01

Music evoked autobiographical memories (MEAMs) have been characterised in the healthy population, but not, to date, in patients with acquired brain injury (ABI). Our aim was to investigate music compared with verbal evoked autobiographical memories. Five patients with severe ABI and matched controls completed the experimental music (MEAM) task (a written questionnaire) while listening to 50 "Number 1 Songs of the Year" (from 1960 to 2010). Patients also completed the Autobiographical Memory Interview (AMI) and a standard neuropsychological assessment. With the exception of Case 5, who reported no MEAMs and no autobiographical incidents on the AMI and who also had impaired pitch perception, the range of frequency and type of MEAMs in patients was broadly in keeping with their matched controls. The relative preservation of MEAMs in four cases was particularly noteworthy given their impaired verbal and/or visual anterograde memory, and in three cases, autobiographical memory impairment. The majority of MEAMs in both cases and matched controls were of a person/people or a period of life. In three patients music was more efficient at evoking autobiographical memories than the AMI verbal prompts. This is the first study of MEAMs after ABI. The findings suggest that music is an effective stimulus for eliciting autobiographical memories, and may be beneficial in the rehabilitation of autobiographical amnesia, but only in patients without a fundamental deficit in autobiographical recall memory and intact pitch perception.

Microelectrode Array Microscopy: Investigation of Dynamic Behavior of Localized Corrosion at Type 304 Stainless Steel Surfaces

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

Tedd E. Lister; Patrick J. Pinhero

2005-03-01

Scanning electrochemical microscopy (SECM) and a recently developed microelectrode array microscope have been used to study localized corrosion and electron-transfer characteristics of native oxide layers of type 304 stainless steels. The I-/I3- redox couple was employed as a mediator and allowed sensitive detection of oxide breakdown events. In solutions containing I-, a signal at the microelectrode was observed on type 304 stainless steel surfaces at active pitting corrosion sites. Under conditions where pitting corrosion occurs, SECM was used to track the temporal characteristics of the reaction in a spatial manner. However, because of the time required to create an image,more » much of the temporal information was not obtained. To improve the temporal resolution of the measurement, microelectrode array microscopy (MEAM) was developed as a parallel method of performing SECM. The demonstration shown reveals the potential of MEAM for analysis of surface chemistry on temporal and spatial domains.« less

Au-Ge MEAM potential fitted to the binary phase diagram

NASA Astrophysics Data System (ADS)

Wang, Yanming; Santana, Adriano; Cai, Wei

2017-02-01

We have developed a modified embedded atom method potential for the gold-germanium (Au-Ge) binary system that is fitted to the experimental binary phase diagram. The phase diagram is obtained from the common tangent construction of the free energy curves calculated by the adiabatic switching method. While maintaining the accuracy of the melting points of pure Au and Ge, this potential reproduces the eutectic temperature, eutectic composition and the solubility of Ge in solid Au, all in good agreement with the experimental values. To demonstrate the self-consistency of the potential, we performed benchmark molecular dynamics simulations of Ge crystal growth and etching in contact with a Au-Ge liquid alloy.

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

NASA Astrophysics Data System (ADS)

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.

Thermodynamic integration based on classical atomistic simulations to determine the Gibbs energy of condensed phases: Calculation of the aluminum-zirconium system

NASA Astrophysics Data System (ADS)

Harvey, J.-P.; Gheribi, A. E.; Chartrand, P.

2012-12-01

In this work, an in silico procedure to generate a fully coherent set of thermodynamic properties obtained from classical molecular dynamics (MD) and Monte Carlo (MC) simulations is proposed. The procedure is applied to the Al-Zr system because of its importance in the development of high strength Al-Li alloys and of bulk metallic glasses. Cohesive energies of the studied condensed phases of the Al-Zr system (the liquid phase, the fcc solid solution, and various orthorhombic stoichiometric compounds) are calculated using the modified embedded atom model (MEAM) in the second-nearest-neighbor formalism (2NN). The Al-Zr MEAM-2NN potential is parameterized in this work using ab initio and experimental data found in the literature for the AlZr3-L12 structure, while its predictive ability is confirmed for several other solid structures and for the liquid phase. The thermodynamic integration (TI) method is implemented in a general MC algorithm in order to evaluate the absolute Gibbs energy of the liquid and the fcc solutions. The entropy of mixing calculated from the TI method, combined to the enthalpy of mixing and the heat capacity data generated from MD/MC simulations performed in the isobaric-isothermal/canonical (NPT/NVT) ensembles are used to parameterize the Gibbs energy function of all the condensed phases in the Al-rich side of the Al-Zr system in a CALculation of PHAse Diagrams (CALPHAD) approach. The modified quasichemical model in the pair approximation (MQMPA) and the cluster variation method (CVM) in the tetrahedron approximation are used to define the Gibbs energy of the liquid and the fcc solid solution respectively for their entire range of composition. Thermodynamic and structural data generated from our MD/MC simulations are used as input data to parameterize these thermodynamic models. A detailed analysis of the validity and transferability of the Al-Zr MEAM-2NN potential is presented throughout our work by comparing the predicted properties obtained from this formalism with available ab initio and experimental data for both liquid and solid phases.

Atomic interaction of the MEAM type for the study of intermetallics in the Al-U alloy

NASA Astrophysics Data System (ADS)

Pascuet, M. I.; Fernández, J. R.

2015-12-01

Interaction for both pure Al and Al-U alloys of the MEAM type are developed. The obtained Al interatomic potential assures its compatibility with the details of the framework presently adopted. The Al-U interaction fits various properties of the Al2U, Al3U and Al4U intermetallics. The potential verifies the stability of the intermetallic structures in a temperature range compatible with that observed in the phase diagram, and also takes into account the greater stability of these structures relative to others that are competitive in energy. The intermetallics are characterized by calculating elastic and thermal properties and point defect parameters. Molecular dynamics simulations show a growth of the Al3U intermetallic in the Al/U interface in agreement with experimental evidence.

Nitrogen vacancy, self-interstitial diffusion, and Frenkel-pair formation/dissociation in B 1 TiN studied by ab initio and classical molecular dynamics with optimized potentials

NASA Astrophysics Data System (ADS)

Sangiovanni, D. G.; Alling, B.; Steneteg, P.; Hultman, L.; Abrikosov, I. A.

2015-02-01

We use ab initio and classical molecular dynamics (AIMD and CMD) based on the modified embedded-atom method (MEAM) potential to simulate diffusion of N vacancy and N self-interstitial point defects in B 1 TiN. TiN MEAM parameters are optimized to obtain CMD nitrogen point-defect jump rates in agreement with AIMD predictions, as well as an excellent description of Ti Nx(˜0.7

Analysis of the Transcriptional Differences between Indigenous and Invasive Whiteflies Reveals Possible Mechanisms of Whitefly Invasion

PubMed Central

Wang, Yong-Liang; Wang, Yu-Jun; Luan, Jun-Bo; Yan, Gen-Hong; Liu, Shu-Sheng; Wang, Xiao-Wei

2013-01-01

Background The whitefly Bemisa tabaci is a species complex of more than 31 cryptic species which include some of the most destructive invasive pests of crops worldwide. Among them, Middle East-Asia Minor 1 (MEAM1) and Mediterranean have invaded many countries and displaced the native whitefly species. The successful invasion of the two species is largely due to their wide range of host plants, high resistance to insecticides and remarkable tolerance to environmental stresses. However, the molecular differences between invasive and indigenous whiteflies remain largely unknown. Methodology/Principal Findings Here the global transcriptional difference between the two invasive whitefly species (MEAM1, MED) and one indigenous whitefly species (Asia II 3) were analyzed using the Illumina sequencing. Our analysis indicated that 2,422 genes between MEAM1 and MED; 3,073 genes between MEAM1 and Asia II 3; and 3,644 genes between MED and Asia II 3 were differentially expressed. Gene Ontology enrichment analysis revealed that the differently expressed genes between the invasive and indigenous whiteflies were significantly enriched in the term of ‘oxidoreductase activity’. Pathway enrichment analysis showed that carbohydrate, amino acid and glycerolipid metabolisms were more active in MEAM1 and MED than in Asia II 3, which may contribute to their differences in biological characteristics. Our analysis also illustrated that the majority of genes involved in ‘drug metabolic pathway’ were expressed at a higher level in MEAM1 and MED than in Asia II 3. Taken together, these results revealed that the genes related to basic metabolism and detoxification were expressed at an elevated level in the invasive whiteflies, which might be responsible for their higher resistance to insecticides and environmental stresses. Conclusions/Significance The extensive comparison of MEAM1, MED and Asia II 3 gene expression may serve as an invaluable resource for revealing the molecular mechanisms underlying their biological differences and the whitefly invasion. PMID:23667457

Atomistic modeling of high temperature uranium-zirconium alloy structure and thermodynamics

NASA Astrophysics Data System (ADS)

Moore, A. P.; Beeler, B.; Deo, C.; Baskes, M. I.; Okuniewski, M. A.

2015-12-01

A semi-empirical Modified Embedded Atom Method (MEAM) potential is developed for application to the high temperature body-centered-cubic uranium-zirconium alloy (γ-U-Zr) phase and employed with molecular dynamics (MD) simulations to investigate the high temperature thermo-physical properties of U-Zr alloys. Uranium-rich U-Zr alloys (e.g. U-10Zr) have been tested and qualified for use as metallic nuclear fuel in U.S. fast reactors such as the Integral Fast Reactor and the Experimental Breeder Reactors, and are a common sub-system of ternary metallic alloys like U-Pu-Zr and U-Zr-Nb. The potential was constructed to ensure that basic properties (e.g., elastic constants, bulk modulus, and formation energies) were in agreement with first principles calculations and experimental results. After which, slight adjustments were made to the potential to fit the known thermal properties and thermodynamics of the system. The potentials successfully reproduce the experimental melting point, enthalpy of fusion, volume change upon melting, thermal expansion, and the heat capacity of pure U and Zr. Simulations of the U-Zr system are found to be in good agreement with experimental thermal expansion values, Vegard's law for the lattice constants, and the experimental enthalpy of mixing. This is the first simulation to reproduce the experimental thermodynamics of the high temperature γ-U-Zr metallic alloy system. The MEAM potential is then used to explore thermodynamics properties of the high temperature U-Zr system including the constant volume heat capacity, isothermal compressibility, adiabatic index, and the Grüneisen parameters.

Standardized molecular diagnostic tool for the identification of cryptic species within the Bemisia tabaci complex.

PubMed

Elfekih, Samia; Tay, Wee Tek; Gordon, Karl; Court, Leon N; De Barro, Paul J

2018-01-01

The whitefly Bemisia tabaci complex harbours over 40 cryptic species that have been placed in 11 phylogenetically distinct clades based on the molecular characterization of partial mitochondrial DNA COI (mtCOI) gene region. Four cryptic species are currently within the invasive clade, i.e. MED, MEAM1, MEAM2 and IO. Correct identification of these species is a critical step towards implementing reliable measures for plant biosecurity and border protection; however, no standardized B. tabaci-specific primers are currently available which has caused inconsistencies in the species identification processes. We report three sets of polymerase chain reaction (PCR) primers developed to amplify the mtCOI region which can be used for genotyping MED, MEAM1 and IO species, and tested these primers on 91 MED, 35 MEAM1 and five IO individuals. PCR and sequencing of amplicons identified a total of 21, six and one haplotypes in MED, MEAM1 and IO respectively, of which six haplotypes were new to the B. tabaci database. These primer pairs enabled standardization and robust molecular species identification via mtCOI screening of the targeted invasive cryptic species and will improve quarantine decisions. Use of this diagnostic tool could be extended to other species within the complex. © 2017 Society of Chemical Industry. © 2017 Society of Chemical Industry.

Defeating anisotropy in material extrusion 3D printing via materials development

NASA Astrophysics Data System (ADS)

Torrado Perez, Angel Ramon

Additive Manufacturing technologies has been in continuous development for more than 35 years. Specifically, the later denominated Material Extrusion Additive Manufacturing (MEAM), was first developed by S. Scott Crump around 1988 and trademarked later as Fused Deposition Modeling (FDM). Although all of these technologies have been around for a while, it was not until recently that they have been more accessible to everyone. Today, the market of 3D printers covers all ranges of price, from very specialized, heavy and expensive machines, to desktop printers of only a few cubic inches in volume. Until recently, FDM technology had remained somewhat stagnant in terms of developments; however, with the new market boom, scholars and hobbyists have opened new doors for investigation in this area. The technology is now better understood from a software, mechanical, electrical and not less important, materials point of view. The current availability of materials for MEAM is very broad: PLA (Polylactic Acid), ABS (Acrylonitrile Butadiene Styrene), PC (Polycarbonate), PEEK (Polyether Ether Ketone), nylon, polyurethanes, and many others. Even so, these are all materials that were used before for other technologies, adapted but not specifically developed for MEAM. The processes that take place during the production of a part are currently not very well understood, and the final properties exhibited are long ways away from reaching the potential of more traditional manufacturing techniques. Due to the nature of the process, all the material properties always display a certain level of anisotropy. The research covered in these pages aims to shed some light on understanding the different mechanics taking place during the extrusion process of additive manufacturing. The development of new materials for MEAM has been explored. Several blends and composites have been developed, and their tensile properties and fracture mechanics evaluated. The blending of different combinations of ABS, UHMWPE (Ultra High Molecular Weight Polyethylene) and SEBS (Styrene Ethylene Butylene Styrene) were further examined due to the potential they demonstrated as low anisotropic materials in terms of strength. Also, the geometrical influence of different standard tensile specimens was studied. The development of materials that lead to lowered anisotropy on the strength of 3D printed parts has been successfully demonstrated, and alternative methodologies for the evaluation of anisotropic characteristics has been proposed as well. The present work shows the beginning to a better understanding of the mechanics taking place during the fusion of deposited material in MEAM.

Major contribution of the medial amygdala to hypertension in BPH/2J genetically hypertensive mice.

PubMed

Jackson, Kristy L; Palma-Rigo, Kesia; Nguyen-Huu, Thu-Phuc; Davern, Pamela J; Head, Geoffrey A

2014-04-01

BPH/2J mice are recognized as a neurogenic model of hypertension primarily based on overactivity of the sympathetic nervous system and greater neuronal activity in key autonomic cardiovascular regulatory brain regions. The medial amygdala (MeAm) is a forebrain region that integrates the autonomic response to stress and is the only region found to have greater Fos during the night and daytime in BPH/2J compared with BPN/3J mice. To determine the contribution of the MeAm to hypertension, the effect of neuronal ablation on blood pressure (BP) was assessed in BPH/2J (n=7) and normotensive BPN/3J mice (n=7). Mice were preimplanted with radiotelemetry devices to measure 24-hour BP and cardiovascular responses to stress, before and 1 to 3 weeks after bilateral lesions of the MeAm. Baseline BP was 121±4 mm Hg in BPH/2J and 101±2 mm Hg in BPN/3J mice (Pstrain<0.001). MeAm lesions reduced BP by 11±2 mm Hg in BPH/2J mice (Plesion<0.001) but had no effect in BPN/3J mice. The hypotensive effect of lesions in BPH/2J mice was similar during both day and night, suggesting that the MeAm has tonic effects on BP, but the pressor response to stress was maintained in both strains. Midfrequency BP power was attenuated in both strains (Plesion<0.05) and the depressor responses to pentolinium after enalaprilat pretreatment was attenuated after lesions in BPH/2J mice (Plesion<0.001; n=3). These findings indicate that the MeAm provides a tonic contribution to hypertension in BPH/2J mice, which is independent of its role in stress reactivity or circadian BP influences.

Plant-mediated horizontal transmission of Rickettsia endosymbiont between different whitefly species.

PubMed

Li, Yi-Han; Ahmed, Muhammad Z; Li, Shao-Jian; Lv, Ning; Shi, Pei-Qiong; Chen, Xiao-Sheng; Qiu, Bao-Li

2017-12-01

A growing number of studies have revealed the presence of closely related endosymbionts in phylogenetically distant arthropods, indicating horizontal transmission of these bacteria. Here we investigated the interspecific horizontal transmission of Rickettsia between two globally invasive whitefly species, Bemisia tabaci MEAM1 and B. tabaci MED, via cotton plants. We found both scattered and confined distribution patterns of Rickettsia in these whiteflies. After entering cotton leaves, Rickettsia was restricted to the leaf phloem vessels and could be taken up by both species of the Rickettsia-free whitefly adults, but only the scattered pattern was observed in the recipient whiteflies. Both the relative quantity of Rickettsia and the efficiency of transmitting Rickettsia into cotton leaves were significantly higher in MEAM1 females than in MED females. The retention time of Rickettsia transmitted from MEAM1 into cotton leaves was at least 5 days longer than that of MED. Phylogenetic analysis based on 16S rRNA and gltA genes confirmed that the Rickettsia extracted from the donor MEAM1, the cotton leaves, the recipient MEAM1 and the recipient MED were all identical. We conclude that cotton plants can mediate horizontal transmission of Rickettsia between different insect species, and that the transmission dynamics of Rickettsia vary with different host whitefly species. © FEMS 2017. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

Only a minority of broad-range detoxification genes respond to a variety of phytotoxins in generalist Bemisia tabaci species

PubMed Central

Halon, Eyal; Eakteiman, Galit; Moshitzky, Pnina; Elbaz, Moshe; Alon, Michal; Pavlidi, Nena; Vontas, John; Morin, Shai

2015-01-01

Generalist insect can utilize two different modes for regulating their detoxification genes, the constitutive mode and the induced mode. Here, we used the Bemisia tabaci sibling species MEAM1 and MED, as a model system for studying constitutive and induced detoxification resistance and their associated tradeoffs. B. tabaci adults were allowed to feed through membranes for 24 h on diet containing only sucrose or sucrose with various phytotoxins. Quantitative real-time PCR analyses of 18 detoxification genes, indicated that relatively few transcripts were changed in both the MEAM1 and MED species, in response to the addition of phytotoxins to the diet. Induced transcription of detoxification genes only in the MED species, in response to the presence of indole-3-carbinol in the insect’s diet, was correlated with maintenance of reproductive performance in comparison to significant reduction in performance of the MEAM1 species. Three genes, COE2, CYP6-like 5 and BtGST2, responded to more than one compound and were highly transcribed in the insect gut. Furthermore, functional assays showed that the BtGST2 gene encodes a protein capable of interacting with both flavonoids and glucosinolates. In conclusion, several detoxification genes were identified that could potentially be involved in the adaptation of B. tabaci to its host plants. PMID:26655836

Transcriptome changes occurred in the whitefly, B. tabaci MEAM1 in response to feeding on melon infected with the crinivirus, CYSDV

USDA-ARS?s Scientific Manuscript database

CYSDV, a crinivirus transmitted by the whitefly, B. tabaci, causes widespread losses in melon and other cucurbits. The virus emerged in the southwestern United States in 2006. It established in crops and weeds, and is transmitted to cucurbits by the resident population of B. tabaci MEAM1 each year. ...

Test-retest reliability of the Middlesex Assessment of Mental State (MEAMS): a preliminary investigation in people with probable dementia.

PubMed

Powell, T; Brooker, D J; Papadopolous, A

1993-05-01

Relative and absolute test-retest reliability of the MEAMS was examined in 12 subjects with probable dementia and 12 matched controls. Relative reliability was good. Measures of absolute reliability showed scores changing by up to 3 points over an interval of a week. A version effect was found to be in evidence.

Comparison of transmission of Papaya leaf curl China virus among four cryptic species of the whitefly Bemisia tabaci complex

PubMed Central

Guo, Tao; Guo, Qi; Cui, Xi-Yun; Liu, Yin-Quan; Hu, Jian; Liu, Shu-Sheng

2015-01-01

Begomoviruses are transmitted by cryptic species of the whitefly Bemisia tabaci complex, often in a species-specific manner. Papaya leaf curl China virus (PaLCuCNV) has been recorded to infect several crops including papaya, tomato and tobacco in China. To help assess the risks of spread of this virus, we compared the acquisition, retention and transmission of PaLCuCNV among four species of whiteflies, Middle East-Asia Minor 1 (MEAM1), Mediterranean (MED), Asia 1 and Asia II 7. All four species of whiteflies are able to acquire, retain and transmit the virus, but with different levels of efficiency. Transmission tests using tomato as the host plant showed that MEAM1 transmitted PaLCuCNV with substantially higher efficiency than did MED, Asia 1 and Asia II 7. Furthermore, accumulation of PaLCuCNV in the whiteflies was positively associated with its efficiency of transmitting the virus. Altogether, these findings indicate that MEAM1 is the most efficient vector for PaLCuCNV in the four species of whiteflies, and suggest that risks of PaLCuCNV pandemics are high in regions where MEAM1 occurs. PMID:26486606

Comparison of transmission of Papaya leaf curl China virus among four cryptic species of the whitefly Bemisia tabaci complex.

PubMed

Guo, Tao; Guo, Qi; Cui, Xi-Yun; Liu, Yin-Quan; Hu, Jian; Liu, Shu-Sheng

2015-10-21

Begomoviruses are transmitted by cryptic species of the whitefly Bemisia tabaci complex, often in a species-specific manner. Papaya leaf curl China virus (PaLCuCNV) has been recorded to infect several crops including papaya, tomato and tobacco in China. To help assess the risks of spread of this virus, we compared the acquisition, retention and transmission of PaLCuCNV among four species of whiteflies, Middle East-Asia Minor 1 (MEAM1), Mediterranean (MED), Asia 1 and Asia II 7. All four species of whiteflies are able to acquire, retain and transmit the virus, but with different levels of efficiency. Transmission tests using tomato as the host plant showed that MEAM1 transmitted PaLCuCNV with substantially higher efficiency than did MED, Asia 1 and Asia II 7. Furthermore, accumulation of PaLCuCNV in the whiteflies was positively associated with its efficiency of transmitting the virus. Altogether, these findings indicate that MEAM1 is the most efficient vector for PaLCuCNV in the four species of whiteflies, and suggest that risks of PaLCuCNV pandemics are high in regions where MEAM1 occurs.

Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field

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

Vella, Joseph R.; Chen, Mohan; Stillinger, Frank H.

We developed a new modified embedded-atom method (MEAM) force field for liquid tin. Starting from the Ravelo and Baskes force field [Phys. Rev. Lett. 79, 2482 (1997)], the parameters are adjusted using a simulated annealing optimization procedure in order to obtain better agreement with liquid-phase data. The predictive capabilities of the new model and the Ravelo and Baskes force field are evaluated using molecular dynamics by comparing to a wide range of first-principles and experimental data. The quantities studied include crystal properties (cohesive energy, bulk modulus, equilibrium density, and lattice constant of various crystal structures), melting temperature, liquid structure, liquidmore » density, self-diffusivity, viscosity, and vapor-liquid surface tension. We show that although the Ravelo and Baskes force field generally gives better agreement with the properties related to the solid phases of tin, the new MEAM force field gives better agreement with liquid tin properties.« less

Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field

NASA Astrophysics Data System (ADS)

Vella, Joseph R.; Chen, Mohan; Stillinger, Frank H.; Carter, Emily A.; Debenedetti, Pablo G.; Panagiotopoulos, Athanassios Z.

2017-02-01

A new modified embedded-atom method (MEAM) force field is developed for liquid tin. Starting from the Ravelo and Baskes force field [Phys. Rev. Lett. 79, 2482 (1997), 10.1103/PhysRevLett.79.2482], the parameters are adjusted using a simulated annealing optimization procedure in order to obtain better agreement with liquid-phase data. The predictive capabilities of the new model and the Ravelo and Baskes force field are evaluated using molecular dynamics by comparing to a wide range of first-principles and experimental data. The quantities studied include crystal properties (cohesive energy, bulk modulus, equilibrium density, and lattice constant of various crystal structures), melting temperature, liquid structure, liquid density, self-diffusivity, viscosity, and vapor-liquid surface tension. It is shown that although the Ravelo and Baskes force field generally gives better agreement with the properties related to the solid phases of tin, the new MEAM force field gives better agreement with liquid tin properties.

Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field

DOE PAGES

Vella, Joseph R.; Chen, Mohan; Stillinger, Frank H.; ...

2017-02-01

We developed a new modified embedded-atom method (MEAM) force field for liquid tin. Starting from the Ravelo and Baskes force field [Phys. Rev. Lett. 79, 2482 (1997)], the parameters are adjusted using a simulated annealing optimization procedure in order to obtain better agreement with liquid-phase data. The predictive capabilities of the new model and the Ravelo and Baskes force field are evaluated using molecular dynamics by comparing to a wide range of first-principles and experimental data. The quantities studied include crystal properties (cohesive energy, bulk modulus, equilibrium density, and lattice constant of various crystal structures), melting temperature, liquid structure, liquidmore » density, self-diffusivity, viscosity, and vapor-liquid surface tension. We show that although the Ravelo and Baskes force field generally gives better agreement with the properties related to the solid phases of tin, the new MEAM force field gives better agreement with liquid tin properties.« less

Members of Bemisia tabaci (Hemiptera: Aleyrodidae) Cryptic Species and the Status of Two Invasive Alien Species in the Yunnan Province (China)

PubMed Central

Hu, Jian; Jiang, Zhi-Lin; Nardi, Francesco; Liu, Yuan-Yuan; Luo, Xiao-Rong; Li, Hong-Xiang; Zhang, Zhong-Kai

2014-01-01

Abstract Bemisia tabaci (Gennadius) (Hemiptera: Aleyrodidae) is a cryptic species complex that includes some of the most significant pests of agriculture and horticulture worldwide. To understand the diversity and distribution of B. tabaci cryptic species in Yunnan, a famous biodiversity hotspot in China, a large-scale sampling was conducted from year 2010 to 2013 in 10 prefectures. Mitochondrial cytochrome oxidase I gene sequences were used to identify different cryptic species. Phylogenetic analyses were performed using Bayesian methods to assess the position of a new B. tabaci cryptic species in the context of the B. tabaci diversity in Asia. The survey indicates at least eight B. tabaci cryptic species are present in Yunnan, two invasive (MEAM1 and MED) and six indigenous (China 2, China3, China 4, Asia I, Asia II 1, and Asia II 6), MEAM1, MED, and Asia I being the three predominant cryptic species in Yunnan. Compared with MEAM1, MED has a wider distribution. Based on molecular data, a new cryptic species, here named China 4, was identified that appears to be related to China 1, China 2, and China 3. Future efforts should focus on the interactions between predominant B. tabaci cryptic species and begomoviruses and on the development of effective control strategies. PMID:25502045

Members of Bemisia tabaci (Hemiptera: Aleyrodidae) cryptic species and the status of two invasive alien species in the Yunnan Province (China).

PubMed

Hu, Jian; Jiang, Zhi-Lin; Nardi, Francesco; Liu, Yuan-Yuan; Luo, Xiao-Rong; Li, Hong-Xiang; Zhang, Zhong-Kai

2014-01-01

Bemisia tabaci (Gennadius) (Hemiptera: Aleyrodidae) is a cryptic species complex that includes some of the most significant pests of agriculture and horticulture worldwide. To understand the diversity and distribution of B. tabaci cryptic species in Yunnan, a famous biodiversity hotspot in China, a large-scale sampling was conducted from year 2010 to 2013 in 10 prefectures. Mitochondrial cytochrome oxidase I gene sequences were used to identify different cryptic species. Phylogenetic analyses were performed using Bayesian methods to assess the position of a new B. tabaci cryptic species in the context of the B. tabaci diversity in Asia. The survey indicates at least eight B. tabaci cryptic species are present in Yunnan, two invasive (MEAM1 and MED) and six indigenous (China 2, China3, China 4, Asia I, Asia II 1, and Asia II 6), MEAM1, MED, and Asia I being the three predominant cryptic species in Yunnan. Compared with MEAM1, MED has a wider distribution. Based on molecular data, a new cryptic species, here named China 4, was identified that appears to be related to China 1, China 2, and China 3. Future efforts should focus on the interactions between predominant B. tabaci cryptic species and begomoviruses and on the development of effective control strategies. © The Author 2014. Published by Oxford University Press on behalf of the Entomological Society of America.

Cryptic Species Identification and Composition of Bemisia tabaci (Hemiptera: Aleyrodidae) Complex in Henan Province, China

PubMed Central

Hu, Jian; Wang, Lun-Ji; Dong, Jun-Feng; Song, Yue-Qin; Sun, Hui-Zhong

2017-01-01

Abstract Bemisia tabaci (Gennadius) (Hemiptera: Aleyrodidae) is a cryptic species complex, causing significant crop losses in China during the last decade. Although knowledge of cryptic species composition and dynamics within B. tabaci complex is critical for developing sustainable pest management strategies, limited information is available on this pest in the Henan province of China. A systematic survey of the cryptic species composition and distribution of B. tabaci complex in different locations of Henan province was conducted in 2012. The results of RAPD-PCR and the gene for the mitochondrial cytochrome oxidase subunit-1 (mtCOI) based phylogenetic relationships established using Bayesian method indicated there were four known cryptic species MEAM1, MED, Asia II 3, Asia II 9 and a new cryptic species named China 6 in Henan province. In the survey, the invasive cryptic species MED and MEAM1 were found to be predominant with wide spread distribution across the surveyed regions. On the contrary, the indigenous B. tabaci cryptic species including Asia II 3, Asia II 9 and China 6 remained with low prevalence in some surveyed regions. Cryptic species MEAM1 and MED have not completely displaced the native B. tabaci in Henan province. This current study for the first time unifies our knowledge of the diversity and distribution of B. tabaci across Henan province of China. PMID:28973577

A modified Embedded-Atom Method interatomic potential for uranium-silicide

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

Beeler, Benjamin; Baskes, Michael; Andersson, David

Uranium-silicide (U-Si) fuels are being pursued as a possible accident tolerant fuel (ATF). This uranium alloy fuel bene ts from higher thermal conductivity and higher ssile density compared to uranium dioxide (UO 2). In order to perform engineering scale nuclear fuel performance simulations, the material properties of the fuel must be known. Currently, the experimental data available for U-Si fuels is rather limited. Thus, multiscale modeling e orts are underway to address this gap in knowledge. In this study, a semi-empirical modi ed Embedded-Atom Method (MEAM) potential is presented for the description of the U-Si system. The potential is ttedmore » to the formation energy, defect energies and structural properties of U 3Si 2. The primary phase of interest (U 3Si 2) is accurately described over a wide temperature range and displays good behavior under irradiation and with free surfaces. The potential can also describe a variety of U-Si phases across the composition spectrum.« less

A modified Embedded-Atom Method interatomic potential for uranium-silicide

DOE PAGES

Beeler, Benjamin; Baskes, Michael; Andersson, David; ...

2017-08-18

Uranium-silicide (U-Si) fuels are being pursued as a possible accident tolerant fuel (ATF). This uranium alloy fuel bene ts from higher thermal conductivity and higher ssile density compared to uranium dioxide (UO 2). In order to perform engineering scale nuclear fuel performance simulations, the material properties of the fuel must be known. Currently, the experimental data available for U-Si fuels is rather limited. Thus, multiscale modeling e orts are underway to address this gap in knowledge. In this study, a semi-empirical modi ed Embedded-Atom Method (MEAM) potential is presented for the description of the U-Si system. The potential is ttedmore » to the formation energy, defect energies and structural properties of U 3Si 2. The primary phase of interest (U 3Si 2) is accurately described over a wide temperature range and displays good behavior under irradiation and with free surfaces. The potential can also describe a variety of U-Si phases across the composition spectrum.« less

A modified Embedded-Atom Method interatomic potential for uranium-silicide

NASA Astrophysics Data System (ADS)

Beeler, Benjamin; Baskes, Michael; Andersson, David; Cooper, Michael W. D.; Zhang, Yongfeng

2017-11-01

Uranium-silicide (U-Si) fuels are being pursued as a possible accident tolerant fuel (ATF). This uranium alloy fuel benefits from higher thermal conductivity and higher fissile density compared to uranium dioxide (UO2). In order to perform engineering scale nuclear fuel performance simulations, the material properties of the fuel must be known. Currently, the experimental data available for U-Si fuels is rather limited. Thus, multiscale modeling efforts are underway to address this gap in knowledge. In this study, a semi-empirical modified Embedded-Atom Method (MEAM) potential is presented for the description of the U-Si system. The potential is fitted to the formation energy, defect energies and structural properties of U3Si2. The primary phase of interest (U3Si2) is accurately described over a wide temperature range and displays good behavior under irradiation and with free surfaces. The potential can also describe a variety of U-Si phases across the composition spectrum.

A novel oscillation control for MEMS vibratory gyroscopes using a modified electromechanical amplitude modulation technique

NASA Astrophysics Data System (ADS)

Ma, Wei; Lin, Yiyu; Liu, Siqi; Zheng, Xudong; Jin, Zhonghe

2017-02-01

This paper reports a novel oscillation control algorithm for MEMS vibratory gyroscopes using a modified electromechanical amplitude modulation (MEAM) technique, which enhances the robustness against the frequency variation of the driving mode, compared to the conventional EAM (CEAM) scheme. In this approach, the carrier voltage exerted on the proof mass is frequency-modulated by the drive resonant frequency. Accordingly, the pick-up signal from the interface circuit involves a constant-frequency component that contains the amplitude and phase information of the vibration displacement. In other words, this informational detection signal is independent of the mechanical resonant frequency, which varies due to different batches, imprecise micro-fabrication and changing environmental temperature. In this paper, the automatic gain control loop together with the phase-locked loop are simultaneously analyzed using the averaging method and Routh-Hurwitz criterion, deriving the stability condition and the parameter optimization rules of the transient response. Then, a simulation model based on the real system is set up to evaluate the control algorithm. Further, the proposed MEAM method is tested using a field-programmable-gate-array based digital platform on a capacitive vibratory gyroscope. By optimizing the control parameters, the transient response of the drive amplitude reveals a settling time of 45.2 ms without overshoot, according well with the theoretical prediction and simulation results. The first measurement results show that the amplitude variance of the drive displacement is 12 ppm in an hour while the phase standard deviation is as low as 0.0004°. The mode-split gyroscope operating under atmospheric pressure demonstrates an outstanding performance. By virtue of the proposed MEAM method, the bias instability and angle random walk are measured to be 0.9° h-1 (improved by 2.4 times compared to the CEAM method) and 0.068° (√h)-1 (improved by 1.4 times), respectively.

Cohesive Relations for Surface Atoms in the Iron-Technetium Binary System

DOE PAGES

Taylor, Christopher D.

2011-01-01

Iron-technetium alloys are of relevance to the development of waste forms for disposition of radioactive technetium-99 obtained from spent nuclear fuel. Corrosion of candidate waste forms is a function of the local cohesive energy () of surface atoms. A theoretical model for calculating is developed. Density functional theory was used to construct a modified embedded atom (MEAM) potential for iron-technetium. Materials properties determined for the iron-technetium system were in good agreement with the literature. To explore the relationship between local structure and corrosion, MEAM simulations were performed on representative iron-technetium alloys and intermetallics. Technetium-rich phases have lower , suggesting thatmore » these phases will be more noble than iron-rich ones. Quantitative estimates of based on numbers of nearest neighbors alone can lead to errors up to 0.5 eV. Consequently, atomistic corrosion simulations for alloy systems should utilize physics-based models that consider not only neighbor counts, but also local compositions and atomic arrangements.« less

A Gaussian Approximation Potential for Silicon

NASA Astrophysics Data System (ADS)

Bernstein, Noam; Bartók, Albert; Kermode, James; Csányi, Gábor

We present an interatomic potential for silicon using the Gaussian Approximation Potential (GAP) approach, which uses the Gaussian process regression method to approximate the reference potential energy surface as a sum of atomic energies. Each atomic energy is approximated as a function of the local environment around the atom, which is described with the smooth overlap of atomic environments (SOAP) descriptor. The potential is fit to a database of energies, forces, and stresses calculated using density functional theory (DFT) on a wide range of configurations from zero and finite temperature simulations. These include crystalline phases, liquid, amorphous, and low coordination structures, and diamond-structure point defects, dislocations, surfaces, and cracks. We compare the results of the potential to DFT calculations, as well as to previously published models including Stillinger-Weber, Tersoff, modified embedded atom method (MEAM), and ReaxFF. We show that it is very accurate as compared to the DFT reference results for a wide range of properties, including low energy bulk phases, liquid structure, as well as point, line, and plane defects in the diamond structure.

Cryptic Species Identification and Composition of Bemisia tabaci (Hemiptera: Aleyrodidae) Complex in Henan Province, China.

PubMed

Jiu, Min; Hu, Jian; Wang, Lun-Ji; Dong, Jun-Feng; Song, Yue-Qin; Sun, Hui-Zhong

2017-05-01

Bemisia tabaci (Gennadius) (Hemiptera: Aleyrodidae) is a cryptic species complex, causing significant crop losses in China during the last decade. Although knowledge of cryptic species composition and dynamics within B. tabaci complex is critical for developing sustainable pest management strategies, limited information is available on this pest in the Henan province of China. A systematic survey of the cryptic species composition and distribution of B. tabaci complex in different locations of Henan province was conducted in 2012. The results of RAPD-PCR and the gene for the mitochondrial cytochrome oxidase subunit-1 (mtCOI) based phylogenetic relationships established using Bayesian method indicated there were four known cryptic species MEAM1, MED, Asia II 3, Asia II 9 and a new cryptic species named China 6 in Henan province. In the survey, the invasive cryptic species MED and MEAM1 were found to be predominant with wide spread distribution across the surveyed regions. On the contrary, the indigenous B. tabaci cryptic species including Asia II 3, Asia II 9 and China 6 remained with low prevalence in some surveyed regions. Cryptic species MEAM1 and MED have not completely displaced the native B. tabaci in Henan province. This current study for the first time unifies our knowledge of the diversity and distribution of B. tabaci across Henan province of China. © The Authors 2017. Published by Oxford University Press on behalf of Entomological Society of America.

Validation of the Middlesex Elderly Assessment of Mental State (MEAMS) as a cognitive screening test in patients with acquired brain injury in Turkey.

PubMed

Kutlay, Sehim; Kuçukdeveci, Ayse A; Elhan, Atilla H; Yavuzer, Gunes; Tennant, Alan

2007-02-28

Assessment of cognitive impairment with a valid cognitive screening tool is essential in neurorehabilitation. The aim of this study was to test the reliability and validity of the Turkish-adapted version of the Middlesex Elderly Assessment of Mental State (MEAMS) among acquired brain injury patients in Turkey. Some 155 patients with acquired brain injury admitted for rehabilitation were assessed by the adapted version of MEAMS at admission and discharge. Reliability was tested by internal consistency, intra-class correlation coefficient (ICC) and person separation index; internal construct validity by Rasch analysis; external construct validity by associations with physical and cognitive disability (FIM); and responsiveness by Effect Size. Reliability was found to be good with Cronbach's alpha of 0.82 at both admission and discharge; and likewise an ICC of 0.80. Person separation index was 0.813. Internal construct validity was good by fit of the data to the Rasch model (mean item fit -0.178; SD 1.019). Items were substantially free of differential item functioning. External construct validity was confirmed by expected associations with physical and cognitive disability. Effect size was 0.42 compared with 0.22 for cognitive FIM. The reliability and validity of the Turkish version of MEAMS as a cognitive impairment screening tool in acquired brain injury has been demonstrated.

Assessing normative cut points through differential item functioning analysis: an example from the adaptation of the Middlesex Elderly Assessment of Mental State (MEAMS) for use as a cognitive screening test in Turkey.

PubMed

Tennant, Alan; Küçükdeveci, Ayse A; Kutlay, Sehim; Elhan, Atilla H

2006-03-23

The Middlesex Elderly Assessment of Mental State (MEAMS) was developed as a screening test to detect cognitive impairment in the elderly. It includes 12 subtests, each having a 'pass score'. A series of tasks were undertaken to adapt the measure for use in the adult population in Turkey and to determine the validity of existing cut points for passing subtests, given the wide range of educational level in the Turkish population. This study focuses on identifying and validating the scoring system of the MEAMS for Turkish adult population. After the translation procedure, 350 normal subjects and 158 acquired brain injury patients were assessed by the Turkish version of MEAMS. Initially, appropriate pass scores for the normal population were determined through ANOVA post-hoc tests according to age, gender and education. Rasch analysis was then used to test the internal construct validity of the scale and the validity of the cut points for pass scores on the pooled data by using Differential Item Functioning (DIF) analysis within the framework of the Rasch model. Data with the initially modified pass scores were analyzed. DIF was found for certain subtests by age and education, but not for gender. Following this, pass scores were further adjusted and data re-fitted to the model. All subtests were found to fit the Rasch model (mean item fit 0.184, SD 0.319; person fit -0.224, SD 0.557) and DIF was then found to be absent. Thus the final pass scores for all subtests were determined. The MEAMS offers a valid assessment of cognitive state for the adult Turkish population, and the revised cut points accommodate for age and education. Further studies are required to ascertain the validity in different diagnostic groups.

Size-Dependent Surface Energy Density of Spherical Face-Centered-Cubic Metallic Nanoparticles.

PubMed

Wei, Yaochi; Chen, Shaohua

2015-12-01

The surface energy density of nano-sized elements exhibits a significantly size-dependent behavior. Spherical nanoparticle, as an important element in nano-devices and nano-composites, has attracted many interesting studies on size effect, most of which are molecular dynamics (MD) simulations. However, the existing MD calculations yield two opposite size-dependent trends of surface energy density of nanoparticles. In order to clarify such a real underlying problem, atomistic calculations are carried out in the present paper for various spherical face-centered-cubic (fcc) metallic nanoparticles. Both the embedded atom method (EAM) potential and the modified embedded atom method (MEAM) one are adopted. It is found that the size-dependent trend of surface energy density of nanoparticles is not governed by the chosen potential function or variation trend of surface energy, but by the defined radius of spherical nanoparticles in MD models. The finding in the present paper should be helpful for further theoretical studies on surface/interface effect of nanoparticles and nanoparticle-reinforced composites.

Analysis of a native whitefly transcriptome and its sequence divergence with two invasive whitefly species.

PubMed

Wang, Xiao-Wei; Zhao, Qiong-Yi; Luan, Jun-Bo; Wang, Yu-Jun; Yan, Gen-Hong; Liu, Shu-Sheng

2012-10-04

Genomic divergence between invasive and native species may provide insight into the molecular basis underlying specific characteristics that drive the invasion and displacement of closely related species. In this study, we sequenced the transcriptome of an indigenous species, Asia II 3, of the Bemisia tabaci complex and compared its genetic divergence with the transcriptomes of two invasive whiteflies species, Middle East Asia Minor 1 (MEAM1) and Mediterranean (MED), respectively. More than 16 million reads of 74 base pairs in length were obtained for the Asia II 3 species using the Illumina sequencing platform. These reads were assembled into 52,535 distinct sequences (mean size: 466 bp) and 16,596 sequences were annotated with an E-value above 10-5. Protein family comparisons revealed obvious diversification among the transcriptomes of these species suggesting species-specific adaptations during whitefly evolution. On the contrary, substantial conservation of the whitefly transcriptomes was also evident, despite their differences. The overall divergence of coding sequences between the orthologous gene pairs of Asia II 3 and MEAM1 is 1.73%, which is comparable to the average divergence of Asia II 3 and MED transcriptomes (1.84%) and much higher than that of MEAM1 and MED (0.83%). This is consistent with the previous phylogenetic analyses and crossing experiments suggesting these are distinct species. We also identified hundreds of highly diverged genes and compiled sequence identify data into gene functional groups and found the most divergent gene classes are Cytochrome P450, Glutathione metabolism and Oxidative phosphorylation. These results strongly suggest that the divergence of genes related to metabolism might be the driving force of the MEAM1 and Asia II 3 differentiation. We also analyzed single nucleotide polymorphisms within the orthologous gene pairs of indigenous and invasive whiteflies which are helpful for the investigation of association between allelic and phenotypes. Our data present the most comprehensive sequences for the indigenous whitefly species Asia II 3. The extensive comparisons of Asia II 3, MEAM1 and MED transcriptomes will serve as an invaluable resource for revealing the genetic basis of whitefly invasion and the molecular mechanisms underlying their biological differences.

Analysis of a native whitefly transcriptome and its sequence divergence with two invasive whitefly species

PubMed Central

2012-01-01

Background Genomic divergence between invasive and native species may provide insight into the molecular basis underlying specific characteristics that drive the invasion and displacement of closely related species. In this study, we sequenced the transcriptome of an indigenous species, Asia II 3, of the Bemisia tabaci complex and compared its genetic divergence with the transcriptomes of two invasive whiteflies species, Middle East Asia Minor 1 (MEAM1) and Mediterranean (MED), respectively. Results More than 16 million reads of 74 base pairs in length were obtained for the Asia II 3 species using the Illumina sequencing platform. These reads were assembled into 52,535 distinct sequences (mean size: 466 bp) and 16,596 sequences were annotated with an E-value above 10-5. Protein family comparisons revealed obvious diversification among the transcriptomes of these species suggesting species-specific adaptations during whitefly evolution. On the contrary, substantial conservation of the whitefly transcriptomes was also evident, despite their differences. The overall divergence of coding sequences between the orthologous gene pairs of Asia II 3 and MEAM1 is 1.73%, which is comparable to the average divergence of Asia II 3 and MED transcriptomes (1.84%) and much higher than that of MEAM1 and MED (0.83%). This is consistent with the previous phylogenetic analyses and crossing experiments suggesting these are distinct species. We also identified hundreds of highly diverged genes and compiled sequence identify data into gene functional groups and found the most divergent gene classes are Cytochrome P450, Glutathione metabolism and Oxidative phosphorylation. These results strongly suggest that the divergence of genes related to metabolism might be the driving force of the MEAM1 and Asia II 3 differentiation. We also analyzed single nucleotide polymorphisms within the orthologous gene pairs of indigenous and invasive whiteflies which are helpful for the investigation of association between allelic and phenotypes. Conclusions Our data present the most comprehensive sequences for the indigenous whitefly species Asia II 3. The extensive comparisons of Asia II 3, MEAM1 and MED transcriptomes will serve as an invaluable resource for revealing the genetic basis of whitefly invasion and the molecular mechanisms underlying their biological differences. PMID:23036081

Increased survival and prolonged longevity mainly contribute to the temperature-adaptive evolutionary strategy in invasive Bemisia tabaci (Hemiptera: Aleyrodidae) Middle East Asia Minor 1.

PubMed

Lü, Zhi-Chuang; Gao, Qing-Lei; Wan, Fang-Hao; Yu, Hao; Guo, Jian-Ying

2014-10-15

With increasing global climate change, analyses of stress-inducing conditions have important significance in ecological adaptation and the biological distribution of species. To reveal the difference in temperature-adaptive strategy between Turpan and Beijing populations of Bemisia tabaci (Gennadius) Middle East Asia Minor 1 (MEAM1) under high-temperature stress conditions, we compared thermal tolerance and life history traits between Beijing and Turpan populations of MEAM1 after exposure to different heat shock treatments for different times. The experimental design reflected the nature of heat stress conditions suffered by MEAM1. The results showed that eggs, red-eyed pupae, and adults of the Turpan population were more heat tolerant than those of the Beijing population under the same stress conditions. Additionally, it was found that longevity and F1 adult survival rate were significantly higher in the Turpan population than in the Beijing population after heat shock stress, but egg number and F1 female ratio were not significantly different between Turpan population and Beijing population. Overall, it was suggested that heat tolerance and longevity traits were the most relevant for climate characteristics and not reproductive traits, and improved heat tolerance and prolonged longevity were important adaptive strategies that helped MEAM1 to survive in harsh high-temperature conditions such as Turpan arid desert climate. The present results provided further insight into the modes of heat tolerance and the ways in which survival and longevity traits respond to environmental selection pressures. © The Author 2014. Published by Oxford University Press on behalf of the Entomological Society of America.

Analysis of Species, Subgroups, and Endosymbionts of Bemisia tabaci (Hemiptera: Aleyrodidae) From Southwestern Cotton Fields in Turkey.

PubMed

Karut, Kamil; Mete Karaca, M; Döker, Ismail; Kazak, Cengiz

2017-08-01

Bemisia tabaci (Gennadius) (Hemiptera: Aleyrodidae) is one of the most important insect pests worldwide including Turkey. Although there are substantial data regarding species composition of Turkish B. tabaci populations, the situation is still not clear and further investigations are needed. Therefore, in this study, species and subgroups of B. tabaci collected from cotton fields in southwestern part of Turkey (Antalya, Aydın, Denizli, and Muğla) were determined using microsatellite analysis, AluI-based mtCOI polymerase chain reaction-random length polymorphism, and sequencing. Secondary endosymbionts were also determined using diagnostic species-specific PCR. Middle East Asia Minor 1 (MEAM1), Mediterranean (MED) Q1, and MED Q2 were the species and subgroups found in this study. The MED species (85.3%) were found to be more dominant than MEAM1. Species status of B. tabaci varied depending on the location. Although all samples collected from Aydın were found to be Q1, three species and subgroups were found in Muğla. Secondary endosymbionts varied according to species and subgroups. Arsenophonus was found only from Q2, while Hamiltonella was detected in MEAM1 and Q1. In addition, high Rickettsia and low Wolbachia infections were detected in MEAM1 and Q1 populations, respectively. In conclusion, for the first time, we report the presence and symbiotic communities of Q1 from Turkey. We also found that the symbiont complement of the Q1 is more congruent with Q1 from Greece than other regions of the world, which may have some interesting implications for movement of this invasive subgroup. © The Authors 2017. Published by Oxford University Press on behalf of Entomological Society of America. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

The invasive MED/Q Bemisia tabaci genome: a tale of gene loss and gene gain.

PubMed

Xie, Wen; Yang, Xin; Chen, Chunhai; Yang, Zezhong; Guo, Litao; Wang, Dan; Huang, Jinqun; Zhang, Hailin; Wen, Yanan; Zhao, Jinyang; Wu, Qingjun; Wang, Shaoli; Coates, Brad S; Zhou, Xuguo; Zhang, Youjun

2018-01-22

Sweetpotato whitefly, Bemisia tabaci MED/Q and MEAM1/B, are two economically important invasive species that cause considerable damages to agriculture crops through direct feeding and indirect vectoring of plant pathogens. Recently, a draft genome of B. tabaci MED/Q has been assembled. In this study, we focus on the genomic comparison between MED/Q and MEAM1/B, with a special interest in MED/Q's genomic signatures that may contribute to the highly invasive nature of this emerging insect pest. The genomes of both species share similarity in syntenic blocks, but have significant divergence in the gene coding sequence. Expansion of cytochrome P450 monooxygenases and UDP glycosyltransferases in MED/Q and MEAM1/B genome is functionally validated for mediating insecticide resistance in MED/Q using in vivo RNAi. The amino acid biosynthesis pathways in MED/Q genome are partitioned among the host and endosymbiont genomes in a manner distinct from other hemipterans. Evidence of horizontal gene transfer to the host genome may explain their obligate relationship. Putative loss-of-function in the immune deficiency-signaling pathway due to the gene loss is a shared ancestral trait among hemipteran insects. The expansion of detoxification genes families, such as P450s, may contribute to the development of insecticide resistance traits and a broad host range in MED/Q and MEAM1/B, and facilitate species' invasions into intensively managed cropping systems. Numerical and compositional changes in multiple gene families (gene loss and gene gain) in the MED/Q genome sets a foundation for future hypothesis testing that will advance our understanding of adaptation, viral transmission, symbiosis, and plant-insect-pathogen tritrophic interactions.

Defect structures induced by high-energy displacement cascades in γ uranium

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

Miao, Yinbin; Beeler, Benjamin; Deo, Chaitanya

Displacement cascade simulations were conducted for the c uranium system based on molecular dynamics. A recently developed modified embedded atom method (MEAM) potential was employed to replicate the atomic interactions while an embedded atom method (EAM) potential was adopted to help characterize the defect structures induced by the displacement cascades. The atomic displacement process was studied by providing primary knock-on atoms (PKAs) with kinetic energies from 1 keV to 50 keV. The influence of the PKA incident direction was examined. The defect structures were analyzed after the systems were fully relaxed. The states of the self-interstitial atoms (SIAs) were categorizedmore » into various types of dumbbells, the crowdion, and the octahedral interstitial. The voids were determined to have a polyhedral shape with {110} facets. The size distribution of the voids was also obtained. The results of this study not only expand the knowledge of the microstructural evolution in irradiated c uranium, but also provide valuable references for the radiation-induced defects in uranium alloy fuels.« less

Sensitivity of Force Fields on Mechanical Properties of Metals Predicted by Atomistic Simulations

NASA Astrophysics Data System (ADS)

Rassoulinejad-Mousavi, Seyed Moein; Zhang, Yuwen

Increasing number of micro/nanoscale studies for scientific and engineering applications, leads to huge deployment of atomistic simulations such as molecular dynamics and Monte-Carlo simulation. Many complains from users in the simulation community arises for obtaining wrong results notwithstanding of correct simulation procedure and conditions. Improper choice of force field, known as interatomic potential is the likely causes. For the sake of users' assurance, convenience and time saving, several interatomic potentials are evaluated by molecular dynamics. Elastic properties of multiple FCC and BCC pure metallic species are obtained by LAMMPS, using different interatomic potentials designed for pure species and their alloys at different temperatures. The potentials created based on the Embedded Atom Method (EAM), Modified EAM (MEAM) and ReaX force fields, adopted from available open databases. Independent elastic stiffness constants of cubic single crystals for different metals are obtained. The results are compared with the experimental ones available in the literature and deviations for each force field are provided at each temperature. Using current work, users of these force fields can easily judge on the one they are going to designate for their problem.

Modified Embedded Atom Method Study of the Mechanical Properties of Carbon Nanotube Reinforced Nickel Composites

DTIC Science & Technology

2010-01-01

0188 The public reporting burden for this collection of information is estimated to average 1 hour per response, including the time for reviewing...body screening effect. In addition, a radial cutoff function is also applied to reduce calculation time . The MEAM for an alloy system is based on the...moduli Real materials are usually polycrystalline aggregates of randomly oriented single-crystal grains, each exhibiting single-crystalline elastic

Genetic networking of the Bemisia tabaci cryptic species complex reveals pattern of biological invasions.

PubMed

De Barro, Paul; Ahmed, Muhammad Z

2011-01-01

A challenge within the context of cryptic species is the delimitation of individual species within the complex. Statistical parsimony network analytics offers the opportunity to explore limits in situations where there are insufficient species-specific morphological characters to separate taxa. The results also enable us to explore the spread in taxa that have invaded globally. Using a 657 bp portion of mitochondrial cytochrome oxidase 1 from 352 unique haplotypes belonging to the Bemisia tabaci cryptic species complex, the analysis revealed 28 networks plus 7 unconnected individual haplotypes. Of the networks, 24 corresponded to the putative species identified using the rule set devised by Dinsdale et al. (2010). Only two species proposed in Dinsdale et al. (2010) departed substantially from the structure suggested by the analysis. The analysis of the two invasive members of the complex, Mediterranean (MED) and Middle East - Asia Minor 1 (MEAM1), showed that in both cases only a small number of haplotypes represent the majority that have spread beyond the home range; one MEAM1 and three MED haplotypes account for >80% of the GenBank records. Israel is a possible source of the globally invasive MEAM1 whereas MED has two possible sources. The first is the eastern Mediterranean which has invaded only the USA, primarily Florida and to a lesser extent California. The second are western Mediterranean haplotypes that have spread to the USA, Asia and South America. The structure for MED supports two home range distributions, a Sub-Saharan range and a Mediterranean range. The MEAM1 network supports the Middle East - Asia Minor region. The network analyses show a high level of congruence with the species identified in a previous phylogenetic analysis. The analysis of the two globally invasive members of the complex support the view that global invasion often involve very small portions of the available genetic diversity.

Effect of interstitial and substitution alloying elements on the intrinsic stacking fault energy of nanocrystalline fcc-iron by atomistic simulation study

NASA Astrophysics Data System (ADS)

Mohammadzadeh, Mina; Mohammadzadeh, Roghayeh

2017-11-01

The stacking fault energy (SFE) is an important parameter in the deformation mechanism of face centered cubic (fcc) iron-based alloy. In this study, the effect of interstitial (C and N) and substitution (Nb and Ti) alloying elements on the intrinsic SFE (ISFE) of nanocrystalline iron were investigated via molecular dynamics (MD) simulation. The modified embedded atom method (MEAM) inter-atomic potential was used in the MD simulations. The results demonstrate a strong dependence of ISFE with addition of interstitial alloying elements but only a mild increase in ISFE with addition of substitution alloying elements in the composition range of 0 < {CNb, CTi} < 3 (at%). Moreover, it is shown that alloying of fcc iron with N decreases ISFE, whereas it increases significantly by addition of carbon element [0 < {CC, CN} < 3.5 (at%)]. The simulation method employed in this work shows reasonable agreement with some published experimental/calculated data.

Nonlinear dynamics and control of a vibrating rectangular plate

NASA Technical Reports Server (NTRS)

Shebalin, J. V.

1983-01-01

The von Karman equations of nonlinear elasticity are solved for the case of a vibrating rectangular plate by meams of a Fourier spectral transform method. The amplification of a particular Fourier mode by nonlinear transfer of energy is demonstrated for this conservative system. The multi-mode system is reduced to a minimal (two mode) system, retaining the qualitative features of the multi-mode system. The effect of a modal control law on the dynamics of this minimal nonlinear elastic system is examined.

Retrospective evaluation of the MEAM regimen as a conditioning regimen before autologous peripheral blood stem cell transplantation for lymphoma in two centers with different dosing schedules of melphalan.

PubMed

Sugimoto, Miyuki; Ito, Shoko; Mashima, Kiyomi; Umino, Kento; Minakata, Daisuke; Nakano, Hirofumi; Yamasaki, Ryoko; Kawasaki, Yasufumi; Ashizawa, Masahiro; Yamamoto, Chihiro; Fujiwara, Shin-Ichiro; Okazuka, Kiyoshi; Hatano, Kaoru; Sato, Kazuya; Oh, Iekuni; Ohmine, Ken; Suzuki, Takahiro; Muroi, Kazuo; Kako, Shinichi; Kanda, Yoshinobu

2016-09-01

The BEAM regimen consisting of carmustine (BCNU), etoposide, cytarabine, and melphalan (MEL) is widely used before autologous hematopoietic stem cell transplantation (auto-HSCT) for lymphoma. However, intravenous BCNU is not available in Japan, and therefore, ranimustine (MCNU) has been used instead of BCNU (the MEAM regimen). We retrospectively analyzed the outcome of 79 adult patients who underwent auto-HSCT for lymphoma using this regimen in two centers, with 1- and 2-day dosing of MEL, respectively. Three-year overall survival (OS) and progression-free survival (PFS) probabilities were 77.3 and 56.5 % in the entire population and 71.7 and 58.0 % in patients with diffuse large B cell lymphoma. These outcomes were at least equivalent to those with the BEAM regimen. There was no regimen-related pulmonary toxicity. In a multivariate analysis, older age was the only factor that was significantly associated with for OS. In a comparison of the two MEL dosing schedules, while there was no significant differences in either OS or PFS, diarrhea was observed more frequently with 1-day dosing of MEL. In conclusion, the MEAM regimen appeared to be a promising conditioning regimen in auto-HSCT for lymphoma. A large prospective study is warranted to confirm the current findings.

Music evokes vivid autobiographical memories.

PubMed

Belfi, Amy M; Karlan, Brett; Tranel, Daniel

2016-08-01

Music is strongly intertwined with memories-for example, hearing a song from the past can transport you back in time, triggering the sights, sounds, and feelings of a specific event. This association between music and vivid autobiographical memory is intuitively apparent, but the idea that music is intimately tied with memories, seemingly more so than other potent memory cues (e.g., familiar faces), has not been empirically tested. Here, we compared memories evoked by music to those evoked by famous faces, predicting that music-evoked autobiographical memories (MEAMs) would be more vivid. Participants listened to 30 songs, viewed 30 faces, and reported on memories that were evoked. Memories were transcribed and coded for vividness as in Levine, B., Svoboda, E., Hay, J. F., Winocur, G., & Moscovitch, M. [2002. Aging and autobiographical memory: Dissociating episodic from semantic retrieval. Psychology and Aging, 17, 677-689]. In support of our hypothesis, MEAMs were more vivid than autobiographical memories evoked by faces. MEAMs contained a greater proportion of internal details and a greater number of perceptual details, while face-evoked memories contained a greater number of external details. Additionally, we identified sex differences in memory vividness: for both stimulus categories, women retrieved more vivid memories than men. The results show that music not only effectively evokes autobiographical memories, but that these memories are more vivid than those evoked by famous faces.

New putative cryptic species detection and genetic network analysis of Bemisia tabaci (Hempitera: Aleyrodidae) in China based on mitochondrial COI sequences.

PubMed

Hu, Jian; Zhang, Xiaoyun; Jiang, Zhilin; Zhang, Feifei; Liu, Yuanyuan; Li, Zhan; Zhang, Zhongkai

2018-04-01

The whitefly Bemisia tabaci (Gennadius) (Hemiptera: Aleyrodidae) is a cryptic species complex and widely distributed throughout tropical and subtropical regions. To understand the B. tabaci cryptic species diversity in China more comprehensively, in the year 2014 and 2016, a large-scale sampling was conducted from the famous biodiversity hotspot of China, Yunnan province. Mitochondrial cytochrome oxidase I gene sequences were used to identify new putative cryptic species. Phylogenetic analyses were performed using Bayesian methods to evaluate the position of new cryptic species in the context of the B. tabaci diversity in Asia. Two new cryptic species, China 5 and Asia V were identified. In total, 19 B. tabaci cryptic species are present in China, two invasive (MED and MEAM1) and 17 indigenous. A new sibling species of B. tabaci was first defined and reported. Based on the mtCOI sequences and haplotype network analyses, the genetic diversity of MED was far higher than MEAM1. We confirmed the exotic MED was originated from the western Mediterranean regions and first invaded into Yunnan, China. The genetic structures of other four indigenous species (Asia I, Asia II 1, Asia II 6, and China 1) with relatively wide distribution ranges in China were also discussed.

Atomistic simulations of dislocation dynamics in δ-Pu-Ga alloys

NASA Astrophysics Data System (ADS)

Karavaev, A. V.; Dremov, V. V.; Ionov, G. V.

2017-12-01

Molecular dynamics with the modified embedded atom model (MEAM) for interatomic interaction is applied to direct simulations of dislocation dynamics in fcc δ-phase Pu-Ga alloys. First, parameters of the MEAM potential are fitted to accurately reproduce experimental phonon dispersion curves and phonon density of states at ambient conditions. Then the stress-velocity dependence for edge dislocations as well as Pierls stress are obtained in direct MD modeling of dislocation motion using the shear stress relaxation technique. The simulations are performed for different gallium concentrations and the dependence of static yield stress on Ga concentration derived demonstrates good agreement with experimental data. Finally, the influence of radiation defects (primary radiation defects, nano-pores, and radiogenic helium bubbles) on dislocation dynamics is investigated. It is demonstrated that uniformly distributed vacancies and nano-pores have little effect on dislocation dynamics in comparison with that of helium bubbles. The results of the MD simulations evidence that the accumulation of the radiogenic helium in the form of nanometer-sized bubbles is the main factor affecting strength properties during long-term storage. The calculated dependence of static yield stress on helium bubbles concentration for fcc Pu 1 wt .% Ga is in good agreement with that obtained in experiments on accelerated aging. The developed technique of static yield stress evaluation is applicable to δ-phase Pu-Ga alloys with arbitrary Ga concentrations.

[Use of "the Middlesex Elderly Assessment of Mental State" scale in the assessment of cognitive functioning in patients with aneurysmal subarachnoid haemorrhage].

PubMed

Chyza, Karolina Julia; Polityńska, Barbara; Kochanowicz, Jan; Lewko, Janusz

2007-03-01

It is now well established that cognitive deficits are a frequent consequence of aneurysmal subarachnoid haemorrhage (SAH). The cognitive status in the acute phase of the illness may provide valuable prognostic information in relation to the effects of the proposed treatment and long-term functioning of the patient. A prerequisite for this task is the identification of instruments that might prove useful in the diagnosis of neuropsychological deficits in patients with SAH. For these purposes we used The Middlesex Elderly Assessment of Mental State (MEAMS) in order to assess the cognitive deficits consequent upon SAH. To assess the cognitive functioning of patients undergoing treatment for SAH of aneurysmal origin in the acute stage of the illness, using a modified form of the MEAMS. 49 patients participated in the study, none of whom had a previous history of neurological or psychiatric illness. The age of the patients ranged between 23-70 years. 35 (71%) patients received surgical treatment (clipping of the aneurysm neck) and in 14 (29%) the aneurysm was embolised. The patients were assessed on two occasions: the first on admission to the Neurosurgery department following the SAH, and on the second, following treatment to secure the aneurysm. A modified version of the MEAMS in two parallel versions was used in the assessment. The results obtained were evaluated with reference to a control group. A range of cognitive impairments was identified with the aid of the MEAMS in patients undergoing treatment for aneurysmal SAH. These included deficits in visual and auditory memory, executive, perceptual and visuo-spatial functions together with the tendency to perseverate. In those patients who underwent surgery, deficits were observed in the following areas: disorientation in relation to self, time and place; perceptual, memory and visuo-spatial impairments. The results obtained indicate that the Middlesex Elderly Assessment of Mental State, in the form used in the present study appears to be a sensitive and useful instrument for the screening of cognitive impairments in patients following SAH, in the acute stages of the illness.

Embedded-atom-method interatomic potentials from lattice inversion.

PubMed

Yuan, Xiao-Jian; Chen, Nan-Xian; Shen, Jiang; Hu, Wangyu

2010-09-22

The present work develops a physically reliable procedure for building the embedded-atom-method (EAM) interatomic potentials for the metals with fcc, bcc and hcp structures. This is mainly based on Chen-Möbius lattice inversion (Chen et al 1997 Phys. Rev. E 55 R5) and first-principles calculations. Following Baskes (Baskes et al 2007 Phys. Rev. B 75 094113), this new version of the EAM eliminates all of the prior arbitrary choices in the determination of the atomic electron density and pair potential functions. Parameterizing the universal form deduced from the calculations within the density-functional scheme for homogeneous electron gas as the embedding function, the new-type EAM potentials for Cu, Fe and Ti metals have successfully been constructed by considering interatomic interactions up to the fifth neighbor, the third neighbor and the seventh neighbor, respectively. The predictions of elastic constants, structural energy difference, vacancy formation energy and migration energy, activation energy of vacancy diffusion, latent heat of melting and relative volume change on melting all satisfactorily agree with the experimental results available or first-principles calculations. The predicted surface energies for low-index crystal faces and the melting point are in agreement with the experimental data to the same extent as those calculated by other EAM-type potentials such as the FBD-EAM, 2NN MEAM and MS-EAM. In addition, the order among the predicted low-index surface energies is also consistent with the experimental information.

Possibility of the Nonenzymatic Browning (Maillard) Reaction in the ISM

NASA Astrophysics Data System (ADS)

Jalbout, Abraham F.; Shipar, M. Abul Haider

2008-04-01

The possibility of the occurrence of the nonenzymatic browning reaction in the gaseous phase in the interstellar medium has been investigated by using Density Functional Theory computations. Mechanisms for the reactions between formaldehyde ( Fald) + glycine ( Gly), Fald + NH 3 and Fald + methylamine ( MeAm) have been proposed, and the possibility of the formation of different compounds in the proposed mechanisms has been evaluated through calculating the Gibb's free energy changes for different steps of the reaction, by following the total mass balance. The Fald + Gly reaction under basic conditions is found as the most favorable for producing 1-methyl-amino methene or 1-methyl-amino methelene ( MAM). The reaction under acidic conditions is found to be the least favorable for producing MAM. The Fald + NH 3 reaction is found to be plausible for the production of MeAm, which can participate by reaction with Fald, resulting in the formation of MAM.

Self-learning kinetic Monte Carlo simulations of Al diffusion in Mg

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

Nandipati, Giridhar; Govind, Niranjan; Andersen, Amity

2016-03-16

Atomistic on-lattice self-learning kinetic Monte Carlo (SLKMC) method was used to examine the vacancy-mediated diffusion of an Al atom in pure hcp Mg. Local atomic environment dependent activation barriers for vacancy-atom exchange processes were calculated on-the-fly using climbing image nudged-elastic band method (CI-NEB) and using a Mg-Al binary modified embedded-atom method (MEAM) interatomic potential. Diffusivities of vacancy and Al atom in pure Mg were obtained from SLKMC simulations and are compared with values available in the literature that are obtained from experiments and first-principle calculations. Al Diffusivities obtained from SLKMC simulations are lower, due to larger activation barriers and lowermore » diffusivity prefactors, than those available in the literature but have same order of magnitude. We present all vacancy-Mg and vacancy-Al atom exchange processes and their activation barriers that were identified in SLKMC simulations. We will describe a simple mapping scheme to map a hcp lattice on to a simple cubic lattice that would enable hcp lattices to be simulated in an on-lattice KMC framework. We also present the pattern recognition scheme used in SLKMC simulations.« less

Indigenous American species of the Bemisia tabaci complex are still widespread in the Americas.

PubMed

Barbosa, Leonardo da F; Marubayashi, Julio M; De Marchi, Bruno R; Yuki, Valdir A; Pavan, Marcelo A; Moriones, Enrique; Navas-Castillo, Jesús; Krause-Sakate, Renate

2014-10-01

Bemisia tabaci is a complex of at least 36 putative cryptic species. Since the late 1980s, the Middle East-Asia Minor 1 species (MEAM1, formerly known as the B biotype), has emerged in many tropical and subtropical regions of the world and in some areas has displaced the indigenous populations of B. tabaci. Based on analysis of the mtCOI gene, two indigenous species native to America have been reported: New World (NW, formerly the A biotype) and New World 2 (NW2). NW is present at least in Argentina, Brazil, Martinique, Mexico, Texas and Venezuela, and NW2 in Argentina, Bolivia and Brazil. Wild plants (Euphorbia sp. and Ipomoea sp.), as well as important crops such as tomato, bean and cotton, are still hosts for native B. tabaci populations in the Americas. MEAM1 has not completely displaced the native B. tabaci from the Americas. © 2014 Society of Chemical Industry.

Transcriptome analysis of the whitefly, Bemisia tabaci MEAM1 during feeding on tomato infected with the crinivirus, Tomato chlorosis virus, identifies a temporal shift in gene expression and differential regulation of novel orphan genes.

PubMed

Kaur, Navneet; Chen, Wenbo; Zheng, Yi; Hasegawa, Daniel K; Ling, Kai-Shu; Fei, Zhangjun; Wintermantel, William M

2017-05-11

Whiteflies threaten agricultural crop production worldwide, are polyphagous in nature, and transmit hundreds of plant viruses. Little is known how whitefly gene expression is altered due to feeding on plants infected with a semipersistently transmitted virus. Tomato chlorosis virus (ToCV; genus Crinivirus, family Closteroviridae) is transmitted by the whitefly (Bemisia tabaci) in a semipersistent manner and infects several globally important agricultural and ornamental crops, including tomato. To determine changes in global gene regulation in whiteflies after feeding on tomato plants infected with a crinivirus (ToCV), comparative transcriptomic analysis was performed using RNA-Seq on whitefly (Bemisia tabaci MEAM1) populations after 24, 48, and 72 h acquisition access periods on either ToCV-infected or uninfected tomatoes. Significant differences in gene expression were detected between whiteflies fed on ToCV-infected tomato and those fed on uninfected tomato among the three feeding time periods: 447 up-regulated and 542 down-regulated at 24 h, 4 up-regulated and 7 down-regulated at 48 h, and 50 up-regulated and 160 down-regulated at 72 h. Analysis revealed differential regulation of genes associated with metabolic pathways, signal transduction, transport and catabolism, receptors, glucose transporters, α-glucosidases, and the uric acid pathway in whiteflies fed on ToCV-infected tomatoes, as well as an abundance of differentially regulated novel orphan genes. Results demonstrate for the first time, a specific and temporally regulated response by the whitefly to feeding on a host plant infected with a semipersistently transmitted virus, and advance the understanding of the whitefly vector-virus interactions that facilitate virus transmission. Whitefly transmission of semipersistent viruses is believed to require specific interactions between the virus and its vector that allow binding of virus particles to factors within whitefly mouthparts. Results provide a broader understanding of the potential mechanism of crinivirus transmission by whitefly, aid in discerning genes or loci in whitefly that influence virus interactions or transmission, and subsequently facilitate development of novel, genetics-based control methods against whitefly and whitefly-transmitted viruses.

Recessive resistance to Cucurbit yellow stunting disorder virus in melon

USDA-ARS?s Scientific Manuscript database

Cucurbit yellow stunting disorder virus (CYSDV) reduces melon (Cucumis melo L.) fruit quality and yield in many parts of the world. CYSDV and its vector, sweetpotato whitefly (MEAM1 cryptic species of Bemisia tabaci; SPWF) are a devastating combination in the Sonoran Desert areas of California and A...

Sequencing and comparison of the Rickettsia genomes from the whitefly Bemisia tabaci Middle East Asia Minor I.

PubMed

Zhu, Dan-Tong; Xia, Wen-Qiang; Rao, Qiong; Liu, Shu-Sheng; Ghanim, Murad; Wang, Xiao-Wei

2016-08-01

The whitefly, Bemisia tabaci, harbors the primary symbiont 'Candidatus Portiera aleyrodidarum' and a variety of secondary symbionts. Among these secondary symbionts, Rickettsia is the only one that can be detected both inside and outside the bacteriomes. Infection with Rickettsia has been reported to influence several aspects of the whitefly biology, such as fitness, sex ratio, virus transmission and resistance to pesticides. However, mechanisms underlying these differences remain unclear, largely due to the lack of genomic information of Rickettsia. In this study, we sequenced the genome of two Rickettsia strains isolated from the Middle East Asia Minor 1 (MEAM1) species of the B. tabaci complex in China and Israel. Both Rickettsia genomes were of high coding density and AT-rich, containing more than 1000 coding sequences, much larger than that of the coexisted primary symbiont, Portiera. Moreover, the two Rickettsia strains isolated from China and Israel shared most of the genes with 100% identity and only nine genes showed sequence differences. The phylogenetic analysis using orthologs shared in the genus, inferred the proximity of Rickettsia in MEAM1 and Rickettsia bellii. Functional analysis revealed that Rickettsia was unable to synthesize amino acids required for complementing the whitefly nutrition. Besides, a type IV secretion system and a number of virulence-related genes were detected in the Rickettsia genome. The presence of virulence-related genes might benefit the symbiotic life of the bacteria, and hint on potential effects of Rickettsia on whiteflies. The genome sequences of Rickettsia provided a basis for further understanding the function of Rickettsia in whiteflies. © 2016 Institute of Zoology, Chinese Academy of Sciences.

Impact of pymetrozine on Bemisia tabaci (MED whitefly) and Amblyseius swirskii, 2017

USDA-ARS?s Scientific Manuscript database

Bemisia tabaci is a polyphagous pest known to feed upon over 900 plant taxa, and is an effective vector of more than 100 plant damaging viruses. Among different biotypes of this cryptic species complex, Middle East-Asia Minor 1 (MEAM1) and Mediterranean (MED) whitefly are the two most destructive me...

Molecular and functional characterization of Bemisia tabaci aquaporins reveals the water channel diversity of hemipteran insects

USDA-ARS?s Scientific Manuscript database

The Middle East-Asia Minor 1 (MEAM1) whitefly, Bemisia tabaci (Gennadius) is an economically important pest of food, fiber, and ornamental crops. This pest has evolved a number of adaptations to overcome physiological challenges, including 1) the ability to regulate osmotic stress between gut lumen ...

Efficacy of Eretmocerus eremicus and flupyradifurone on Bemisia tabaci (MED whitefly), 2017

USDA-ARS?s Scientific Manuscript database

Bemisia tabaci is a polyphagous pest known to feed on over 900 plant taxa, and is an effective vector of more than 100 plant damaging viruses. Among different biotypes of this cryptic species complex, Middle East-Asia Minor 1 (MEAM1) and Mediterranean (MED) whitefly are the two most destructive memb...

Efficacy of Eretmocerus eremicus and cyantraniliprole on Bemisia tabaci (MED whitefly), 2017

USDA-ARS?s Scientific Manuscript database

Bemisia tabaci (Gennadius) feeds on more than 900 host plants and vectors over 111 plant virus species and is considered to be a major invasive species worldwide. Among different biotypes of this cryptic species complex, MEAM1 and MED whitefly are the two most destructive members posing threats to s...

Impact of drench application of cyantraniliprole on Bemisia tabaci (MED whitefly) and Amblyseius swirskii, 2016

USDA-ARS?s Scientific Manuscript database

Bemisia tabaci is a polyphagous pest known to feed on over 900 plant taxa, and is an effective vector of more than 100 plant damaging viruses. Among different biotypes of this cryptic species complex, MEAM1 and MED whitefly are the two most destructive members posing threats of several crops of econ...

Effect of Eretmocerus eremicus and soil application of cyantraniliprole on Bemisia tabaci (MED whitefly), 2016

USDA-ARS?s Scientific Manuscript database

Bemisia tabaci is a polyphagous pest known to feed on over 900 plant taxa, and is an effective vector of more than 100 plant damaging viruses. Among different biotypes of this cryptic species complex, MEAM1 and MED whitefly are the two most destructive members posing threats to several crops of econ...

Transcriptome changes occurred in the whitefly, B. tabaci MEAM1 in response to feeding on melon infected with the crinivirus, CYSDV

USDA-ARS?s Scientific Manuscript database

Cucurbit yellow stunting disorder virus (CYSDV), a crinivirus transmitted by the whitefly, B. tabaci, causes widespread losses in melon in many parts of the world. The virus emerged in the southwestern United States (Arizona and California) and western Mexico in 2006 and rapidly became established ...

Involvement of Protein Phosphatases in the Destabilization of Methamphetamine-Associated Contextual Memory

ERIC Educational Resources Information Center

Yu, Yang-Jung; Huang, Chien-Hsuan; Chang, Chih-Hua; Gean, Po-Wu

2016-01-01

Destabilization refers to a memory that becomes unstable when reactivated and is susceptible to disruption by amnestic agents. Here we delineated the cellular mechanism underlying the destabilization of drug memory. Mice were conditioned with methamphetamine (MeAM) for 3 d, and drug memory was assessed with a conditioned place preference (CPP)…

Genome sequencing and analysis of the whitefly (Bemisia tabaci) MEAM1, one of the most important vectors for plant viruses

USDA-ARS?s Scientific Manuscript database

Among whiteflies, the Bemisia tabaci (Hemiptera: Aleyrodidae) species complex is particularly important because of its ability to transmit hundreds of plant viruses, resulting in the loss of billions of U.S. dollars on agronomically important crops such as tomato, cucurbits, cassava, and cotton worl...

Effect of dinotefuran on Bemisia tabaci (MED whitefly) and Amblyseius swirskii, 2016

USDA-ARS?s Scientific Manuscript database

Bemisia tabaci is a polyphagous pest known to feed upon over 900 plant taxa, and is an effective vector of more than 100 plant damaging viruses. Among different biotypes of this cryptic species complex, MEAM1 and MED whitefly are the two most destructive members posing threats of several crops of ec...

Effect of soil application of cyantraniliprole on Bemisia tabaci (MED whitefly) and Amblyseius swirskii, 2016

USDA-ARS?s Scientific Manuscript database

Bemisia tabaci is a polyphagous pest known to feed upon over 900 plant taxa, and is an effective vector of more than 100 plant damaging viruses. Among different biotypes of this cryptic species complex, MEAM1 and MED whitefly are the two most destructive members posing threats of several crops of ec...

Epidemiology of Cucurbit yellow stunting disorder virus in the US Southwest and development of virus resistant melon

USDA-ARS?s Scientific Manuscript database

Cucurbit yellow stunting disorder virus (CYSDV), emerged in the Southwest USA in 2006, where it is transmitted by the MEAM1 cryptic species of Bemisia tabaci. The virus results in late-season infection of spring melon crops with limited economic impact; however, all summer and fall cucurbits become ...

Effect of foliar application of Xxpire on Bemisisa tabaci (MED whitefly) and Amblyseius swirskii, 2016

USDA-ARS?s Scientific Manuscript database

Bemisia tabaci is a polyphagous pest known to feed upon over 900 plant taxa, and is an effective vector of more than 100 plant damaging viruses. Among different biotypes of this cryptic species complex, MEAM1 and MED whitefly are the two most destructive members posing threats of several crops of ec...

Effect of foliar application of pymetrozine on Bemisia tabaci (MED whitefly) and Amblyseius swirskii, 2016

USDA-ARS?s Scientific Manuscript database

Bemisia tabaci is a polyphagous pest known to feed upon over 900 plant taxa, and is an effective vector of more than 100 plant damaging viruses. Among different biotypes of this cryptic species complex, MEAM1 and MED whitefly are the two most destructive members posing threats of several crops of ec...

Efficacy of foliar application of flupyradifurone on Bemisia tabaci (MED whitefly) and Amblyseius swirskii, 2017

USDA-ARS?s Scientific Manuscript database

Bemisia tabaci is a polyphagous pest known to feed upon over 900 plant taxa, and is an effective vector of more than 100 plant damaging viruses. Among different biotypes of this cryptic species complex, MEAM1 and MED whitefly are the two most destructive members posing threats of several crops of ec...

Effect of drench application of flupyradifurone on Bemisia tabaci(MED whitefly) and Amblyseius swirskii, 2017

USDA-ARS?s Scientific Manuscript database

Bemisia tabaci is a polyphagous pest known to feed on over 900 plant taxa, and is an effective vector of more than 100 plant damaging viruses. Among different biotypes of this cryptic species complex, Middle East-Asia Minor 1 (MEAM1) and Mediterranean (MED)whitefly are the two most destructive membe...

Implementing Molecular Dynamics on Hybrid High Performance Computers - Three-Body Potentials

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

Brown, W Michael; Yamada, Masako

The use of coprocessors or accelerators such as graphics processing units (GPUs) has become popular in scientific computing applications due to their low cost, impressive floating-point capabilities, high memory bandwidth, and low electrical power re- quirements. Hybrid high-performance computers, defined as machines with nodes containing more than one type of floating-point processor (e.g. CPU and GPU), are now becoming more prevalent due to these advantages. Although there has been extensive research into methods to efficiently use accelerators to improve the performance of molecular dynamics (MD) employing pairwise potential energy models, little is reported in the literature for models that includemore » many-body effects. 3-body terms are required for many popular potentials such as MEAM, Tersoff, REBO, AIREBO, Stillinger-Weber, Bond-Order Potentials, and others. Because the per-atom simulation times are much higher for models incorporating 3-body terms, there is a clear need for efficient algo- rithms usable on hybrid high performance computers. Here, we report a shared-memory force-decomposition for 3-body potentials that avoids memory conflicts to allow for a deterministic code with substantial performance improvements on hybrid machines. We describe modifications necessary for use in distributed memory MD codes and show results for the simulation of water with Stillinger-Weber on the hybrid Titan supercomputer. We compare performance of the 3-body model to the SPC/E water model when using accelerators. Finally, we demonstrate that our approach can attain a speedup of 5.1 with acceleration on Titan for production simulations to study water droplet freezing on a surface.« less

Multibillion-atom Molecular Dynamics Simulations of Plasticity, Spall, and Ejecta

NASA Astrophysics Data System (ADS)

Germann, Timothy C.

2007-06-01

Modern supercomputing platforms, such as the IBM BlueGene/L at Lawrence Livermore National Laboratory and the Roadrunner hybrid supercomputer being built at Los Alamos National Laboratory, are enabling large-scale classical molecular dynamics simulations of phenomena that were unthinkable just a few years ago. Using either the embedded atom method (EAM) description of simple (close-packed) metals, or modified EAM (MEAM) models of more complex solids and alloys with mixed covalent and metallic character, simulations containing billions to trillions of atoms are now practical, reaching volumes in excess of a cubic micron. In order to obtain any new physical insights, however, it is equally important that the analysis of such systems be tractable. This is in fact possible, in large part due to our highly efficient parallel visualization code, which enables the rendering of atomic spheres, Eulerian cells, and other geometric objects in a matter of minutes, even for tens of thousands of processors and billions of atoms. After briefly describing the BlueGene/L and Roadrunner architectures, and the code optimization strategies that were employed, results obtained thus far on BlueGene/L will be reviewed, including: (1) shock compression and release of a defective EAM Cu sample, illustrating the plastic deformation accompanying void collapse as well as the subsequent void growth and linkup upon release; (2) solid-solid martensitic phase transition in shock-compressed MEAM Ga; and (3) Rayleigh-Taylor fluid instability modeled using large-scale direct simulation Monte Carlo (DSMC) simulations. I will also describe our initial experiences utilizing Cell Broadband Engine processors (developed for the Sony PlayStation 3), and planned simulation studies of ejecta and spall failure in polycrystalline metals that will be carried out when the full Petaflop Opteron/Cell Roadrunner supercomputer is assembled in mid-2008.

The draft genome of whitefly Bemisia tabaci MEAM1, a global crop pest, provides novel insights into virus transmission, host adaptation, and insecticide resistance

USDA-ARS?s Scientific Manuscript database

Whiteflies are among the most important agricultural pests. They have a broad range of host plants and exceptional ability to transmit a large number of plant viruses, and can rapidly evolve insecticide resistance. Here we present a high-quality draft genome of the whitefly, Bemisia tabaci. Comparat...

Genome-wide piRNA profiles of virus transmitting whitefly Bemisia tabaci during feeding on TYLCV-infected tomato

USDA-ARS?s Scientific Manuscript database

Small RNAs (sRNAs) are 20-31 nucleotide (nt) non-coding regulatory elements commonly found in plants and animals, which are classified as short interfering RNA (siRNA), microRNA (miRNA) and Piwi-interacting RNA (piRNA). The whitefly Bemisia tabaci MEAM1 is a vector capable of transmitting many devas...

Bemisia tabaci MED (Q biotype) (Hemiptera: Aleyrodidae)is on the move in Florida to residential landscapes and may impact open field agriculture

USDA-ARS?s Scientific Manuscript database

Bemisia tabaci MED (Mediterranean) have been in the United States for approximately a dozen years spreading to 26 states since it was first detected in Arizona at a retail outlet on poinsettia in 2004. Indistinguishable morphologically from silverleaf whitefly (Bemisia tabaci MEAM1 (Middle Eastern A...

Transcriptome analysis of the whitefly, Bemisia tabaci MEAM1 on tomato infected with the crinivirus, Tomato chlorosis virus, identifies a temporal shift in gene expression and differential regulation of novel orphan genes

USDA-ARS?s Scientific Manuscript database

Whiteflies threaten agricultural crop production worldwide, are polyphagous in nature, and transmit hundreds of plant viruses. Little information exists on how whitefly gene expression is altered due to feeding on plants infected with a semipersistently transmitted virus. Tomato chlorosis virus (T...

Emergence and epidemiology of Cucurbit yellow stunting disorder virus in the American desert southwest, and development of host plant resistance in melon

USDA-ARS?s Scientific Manuscript database

Cucurbit yellow stunting disorder virus (CYSDV), emerged in the Sonoran Desert region of the southwestern USA in 2006 and has become established. The virus is transmitted by the MEAM1 cryptic species of Bemisia tabaci, which has been present in the region since the early 1990s. CYSDV results in lat...

Transmission of Squash vein yellowing virus to and From Cucurbit Weeds and Effects on Sweetpotato Whitefly (Hemiptera: Aleyrodidae) Behavior.

PubMed

Shrestha, D; McAuslane, H J; Adkins, S T; Smith, H A; Dufault, N; Webb, S E

2016-08-01

Since 2003, growers of Florida watermelon [Citrullus lanatus (Thunb.) Matsum. and Nakai] have periodically suffered large losses from a disease caused by Squash vein yellowing virus (SqVYV), which is transmitted by the whitefly Middle East-Asia Minor 1 (MEAM1), formerly Bemisia tabaci (Gennadius) biotype B. Common cucurbit weeds like balsam apple (Momordica charantia L.) and smellmelon [Cucumis melo var. dudaim (L.) Naud.] are natural hosts of SqVYV, and creeping cucumber (Melothria pendula L.) is an experimental host. Study objectives were to compare these weeds and 'Mickylee' watermelon as sources of inoculum for SqVYV via MEAM1 transmission, to determine weed susceptibility to SqVYV, and to evaluate whitefly settling and oviposition behaviors on infected vs. mock-inoculated (inoculated with buffer only) creeping cucumber leaves. We found that the lowest percentage of watermelon recipient plants was infected when balsam apple was used as a source of inoculum. Watermelon was more susceptible to infection than balsam apple or smellmelon. However, all weed species were equally susceptible to SqVYV when inoculated by whitefly. For the first 5 h after release, whiteflies had no preference to settle on infected vs. mock-inoculated creeping cucumber leaves. After 24 h, whiteflies preferred to settle on mock-inoculated leaves, and more eggs were laid on mock-inoculated creeping cucumber leaves than on SqVYV-infected leaves. The transmission experiments (source of inoculum and susceptibility) show these weed species as potential inoculum sources of the virus. The changing settling preference of whiteflies from infected to mock-inoculated plants could lead to rapid spread of virus in the agroecosystem. Published by Oxford University Press on behalf of Entomological Society of America 2016. This work is written by US Government employees and is in the public domain in the United States.

Differential profiles of direct and indirect modification of vector feeding behaviour by a plant virus.

PubMed

He, Wen-Bo; Li, Jie; Liu, Shu-Sheng

2015-01-08

Plant viruses interact with their insect vectors directly and indirectly via host plants, and this tripartite interaction may produce fitness benefits to both the vectors and the viruses. Our previous studies show that the Middle East-Asia Minor 1 (MEAM1) species of the whitefly Bemisia tabaci complex improved its performance on tobacco plants infected by the Tomato yellow leaf curl China virus (TYLCCNV), which it transmits, although virus infection of the whitefly per se reduced its performance. Here, we use electrical penetration graph recording to investigate the direct and indirect effects of TYLCCNV on the feeding behaviour of MEAM1. When feeding on either cotton, a non-host of TYLCCNV, or uninfected tobacco, a host of TYLCCNV, virus-infection of the whiteflies impeded their feeding. Interestingly, when viruliferous whiteflies fed on virus-infected tobacco, their feeding activities were no longer negatively affected; instead, the virus promoted whitefly behaviour related to rapid and effective sap ingestion. Our findings show differential profiles of direct and indirect modification of vector feeding behaviour by a plant virus, and help to unravel the behavioural mechanisms underlying a mutualistic relationship between an insect vector and a plant virus that also has features reminiscent of an insect pathogen.

Differential profiles of direct and indirect modification of vector feeding behaviour by a plant virus

PubMed Central

He, Wen-Bo; Li, Jie; Liu, Shu-Sheng

2015-01-01

Plant viruses interact with their insect vectors directly and indirectly via host plants, and this tripartite interaction may produce fitness benefits to both the vectors and the viruses. Our previous studies show that the Middle East-Asia Minor 1 (MEAM1) species of the whitefly Bemisia tabaci complex improved its performance on tobacco plants infected by the Tomato yellow leaf curl China virus (TYLCCNV), which it transmits, although virus infection of the whitefly per se reduced its performance. Here, we use electrical penetration graph recording to investigate the direct and indirect effects of TYLCCNV on the feeding behaviour of MEAM1. When feeding on either cotton, a non-host of TYLCCNV, or uninfected tobacco, a host of TYLCCNV, virus-infection of the whiteflies impeded their feeding. Interestingly, when viruliferous whiteflies fed on virus-infected tobacco, their feeding activities were no longer negatively affected; instead, the virus promoted whitefly behaviour related to rapid and effective sap ingestion. Our findings show differential profiles of direct and indirect modification of vector feeding behaviour by a plant virus, and help to unravel the behavioural mechanisms underlying a mutualistic relationship between an insect vector and a plant virus that also has features reminiscent of an insect pathogen. PMID:25567524

Developpement de techniques numeriques pour l'estimation, la modelisation et la prediction de proprietes thermodynamiques et structurales de systems metalliques a fort ordonnancement chimique

NASA Astrophysics Data System (ADS)

Harvey, Jean-Philippe

In this work, the possibility to calculate and evaluate with a high degree of precision the Gibbs energy of complex multiphase equilibria for which chemical ordering is explicitly and simultaneously considered in the thermodynamic description of solid (short range order and long range order) and liquid (short range order) metallic phases is studied. The cluster site approximation (CSA) and the cluster variation method (CVM) are implemented in a new minimization technique of the Gibbs energy of multicomponent and multiphase systems to describe the thermodynamic behaviour of metallic solid solutions showing strong chemical ordering. The modified quasichemical model in the pair approximation (MQMPA) is also implemented in the new minimization algorithm presented in this work to describe the thermodynamic behaviour of metallic liquid solutions. The constrained minimization technique implemented in this work consists of a sequential quadratic programming technique based on an exact Newton’s method (i.e. the use of exact second derivatives in the determination of the Hessian of the objective function) combined to a line search method to identify a direction of sufficient decrease of the merit function. The implementation of a new algorithm to perform the constrained minimization of the Gibbs energy is justified by the difficulty to identify, in specific cases, the correct multiphase assemblage of a system where the thermodynamic behaviour of the equilibrium phases is described by one of the previously quoted models using the FactSage software (ex.: solid_CSA+liquid_MQMPA; solid1_CSA+solid2_CSA). After a rigorous validation of the constrained Gibbs energy minimization algorithm using several assessed binary and ternary systems found in the literature, the CVM and the CSA models used to describe the energetic behaviour of metallic solid solutions present in systems with key industrial applications such as the Cu-Zr and the Al-Zr systems are parameterized using fully consistent thermodynamic an structural data generated from a Monte Carlo (MC) simulator also implemented in the framework of this project. In this MC simulator, the modified embedded atom model in the second nearest neighbour formalism (MEAM-2NN) is used to describe the cohesive energy of each studied structure. A new Al-Zr MEAM-2NN interatomic potential needed to evaluate the cohesive energy of the condensed phases of this system is presented in this work. The thermodynamic integration (TI) method implemented in the MC simulator allows the evaluation of the absolute Gibbs energy of the considered solid or liquid structures. The original implementation of the TI method allowed us to evaluate theoretically for the first time all the thermodynamic mixing contributions (i.e., mixing enthalpy and mixing entropy contributions) of a metallic liquid (Cu-Zr and Al-Zr) and of a solid solution (face-centered cubic (FCC) Al-Zr solid solution) described by the MEAM-2NN. Thermodynamic and structural data obtained from MC and molecular dynamic simulations are then used to parameterize the CVM for the Al-Zr FCC solid solution and the MQMPA for the Al-Zr and the Cu-Zr liquid phase respectively. The extended thermodynamic study of these systems allow the introduction of a new type of configuration-dependent excess parameters in the definition of the thermodynamic function of solid solutions described by the CVM or the CSA. These parameters greatly improve the precision of these thermodynamic models based on experimental evidences found in the literature. A new parameterization approach of the MQMPA model of metallic liquid solutions is presented throughout this work. In this new approach, calculated pair fractions obtained from MC/MD simulations are taken into account as well as configuration-independent volumetric relaxation effects (regular like excess parameters) in order to parameterize precisely the Gibbs energy function of metallic melts. The generation of a complete set of fully consistent thermodynamic, physical and structural data for solid, liquid, and stoichiometric compounds and the subsequent parameterization of their respective thermodynamic model lead to the first description of the complete Al-Zr phase diagram in the range of composition [0 ≤ XZr ≤ 5 / 9] based on theoretical and fully consistent thermodynamic properties. MC and MD simulations are performed for the Al-Zr system to define for the first time the precise thermodynamic behaviour of the amorphous phase for its entire range of composition. Finally, all the thermodynamic models for the liquid phase, the FCC solid solution and the amorphous phase are used to define conditions based on thermodynamic and volumetric considerations that favor the amorphization of Al-Zr alloys.

Diversity and localization of bacterial symbionts in three whitefly species (Hemiptera: Aleyrodidae) from the east coast of the Adriatic Sea.

PubMed

Skaljac, M; Zanić, K; Hrnčić, S; Radonjić, S; Perović, T; Ghanim, M

2013-02-01

Several whitefly species (Hemiptera: Aleyrodidae) are cosmopolitan phloem-feeders that cause serious damage in numerous agricultural crops. All whitefly species harbor a primary bacterial symbiont and a diverse array of secondary symbionts which may influence several aspects of the insect's biology. We surveyed infections by secondary symbionts in Bemisia tabaci (Gennadius), Trialeurodes vaporariorum (Westwood) and Siphoninus phillyreae (Haliday) from areas in the east cost of the Adriatic Sea. Both the Middle East-Asia Minor 1 (MEAM1) and Mediterranean (MED) B. tabaci genetic groups were detected in Montenegro, whereas only the MED was confirmed in Croatia. Trialeurodes vaporariorum and S. phillyreae were found in all areas surveyed. MEAM1 and MED exhibited similarity to previously reported infections, while populations of T. vaporariorum from Montenegro harbored Rickettsia, Wolbachia and Cardinium in addition to previously reported Hamiltonella and Arsenopnohus. Siphoninus phillyreae harbored Hamiltonella, Wolbachia, Cardinium and Arsenophonus, with the latter appearing in two alleles. Multiple infections of all symbionts were common in the three insect species tested, with some reaching near fixation. Florescent in situ hybridization showed new localization patterns for Hamiltonella in S. phillyreae, and the morphology of the bacteriosome differed from that observed in other whitefly species. Our results show new infections with bacterial symbionts in the whitefly species studied. Infections with the same symbionts in reproductively isolated whitefly species confirm complex relationships between whiteflies and bacterial symbionts, and suggest possible horizontal transfer of some of these bacteria.

Molecular dynamics study of strain-induced diffusivity of nitrogen in pure iron nanocrystalline

NASA Astrophysics Data System (ADS)

Mohammadzadeh, Roghayeh; Razmara, Naiyer; Razmara, Fereshteh

2016-12-01

In the present study, the self-diffusion process of nitrogen in pure iron nanocrystalline under strain conditions has been investigated by Molecular Dynamics (MD). The interactions between particles are modeled using Modified Embedded Atom Method (MEAM). Mean Square Displacement (MSD) of nitrogen in iron structure under strain is calculated. Strain is applied along [ 11 2 ¯ 0 ] and [ 0001 ] directions in both tensile and compression conditions. The activation energy and pre-exponential diffusion factor for nitrogen diffusion is comparatively high along [ 0001 ] direction of compressed structure of iron. The strain-induced diffusion coefficient at 973 K under the compression rate of 0.001 Å/ps along [ 0001 ] direction is about 6.72E-14 m2/s. The estimated activation energy of nitrogen under compression along [ 0001 ] direction is equal to 12.39 kcal/mol. The higher activation energy might be due to the fact that the system transforms into a more dense state when compressive stress is applied.

AUTOMATIC LIGHT CONTROL

DOEpatents

Artzt, M.

1957-08-27

A control system for a projection kinescope used in a facsimile scanning system and, in particular, meams for maintaining substantially constant the light emanating from the flying spot on the face of the kinescope are described. In general, the invention provides a feeler member disposed in such a position with respect to a projecting lens as to intercept a portion of the light striking the lens. Suitable circuitry in conjunction with a photomultiplier tube provides a signal proportional to the light intensity of the flying spot. The grid bias on the kinescope is controlled by this signal to maintain the intensity of the spot substantially constant.

Evolution of the Interstellar Gas Fraction Over Cosmic Time

NASA Astrophysics Data System (ADS)

Wiklind, Tommy; CANDELS

2018-01-01

Galaxies evolve by transforming gas into stars. The gas is acquired through accretion and mergers and is a highly intricate process where feed-back processes play an important role. Directly measuring the gas content in distant galaxies is, however, both complicated and time consuming. A direct observations involves either observing neutral hydrogen using the 21cm line or observing the molecular gas component using tracer molecules such as CO. The former method is impeded by man-made radio interference, and the latter is time consuming even with sensitive instruments such s ALMA. An indirect method is to observe the Raleigh-Jeans part of the dust SED and from this infer the gas mass. Here we present the results from a project using ALMA to measure the RJ part of the dust SED in a carefully selected sample of 70 galaxies at redshifts z=2-5. The galaxies are selected solely based on their redshift and stellar mass and therefore represents an unbiased sample. The stellar masses are selected using the MEAM method and thus the sample corresponds to progenitors of a z=0 galaxy of a particular stellar mass. Preliminary results show that the average gas fraction increases with redshift over the range z=2-3 in accordance with theoretical models, but at z≥4 the observed gas fraction is lower.

US/UK second level panel discussions on the health and value of: Ageing and lifetime predictions (u)

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

Castro, Richard G

2011-01-18

Many healthy physics, engineering, and materials exchanges are being accomplished in ageing and lifetime prediction that directly supports US and UK Stockpile Management Programs. Lifetime assessment studies of silicon foams under compression - Joint AWE/LANLlLLNL study of compression set in stress cushions completed. Provides phenomenological prediction out to 50 years. Polymer volatile out-gassing studies - New exchange on the out-gassing of Ethylene Vinyl Acetate (EVA) using isotopic {sup 13}C labeling studies to interrogate mechanistic processes. Infra-red (IR) gas cell analytical capabilities developed by AWE will be used to monitor polymer out-gassing profiles. Pu Strength ageing Experiments and Constitutive Modeling -more » In recently compared modeling strategies for ageing effects on Pu yield strength at high strain rates, a US/UK consensus was reached on the general principle that the ageing effect is additive and not multiplicative. The fundamental mechanisms for age-strengthening in Pu remains unknown. Pu Surface and Interface Reactions - (1) US/UK secondment resulted in developing a metal-metal oxide model for radiation damaged studies consistent with a Modified Embedded Atom Method (MEAM) potential; and (2) Joint US/UK collaboration to study the role of impurities in hydride initiation. Detonator Ageing (wide range of activities) - (1) Long-term ageing study with field trials at Pantex incorporating materials from LANL, LLNL, SNL and AWE; (2) Characterization of PETN growth to detonation process; (3) Detonator performance modeling; and (4) Performance fault tree analysis. Benefits are a unified approach to lifetime prediction that Includes: materials characterization and the development of ageing models through improved understanding of the relationship between materials properties, ageing properties and detonator performance.« less

Classification of posture maintenance data with fuzzy clustering algorithms

NASA Technical Reports Server (NTRS)

Bezdek, James C.

1992-01-01

Sensory inputs from the visual, vestibular, and proprioreceptive systems are integrated by the central nervous system to maintain postural equilibrium. Sustained exposure to microgravity causes neurosensory adaptation during spaceflight, which results in decreased postural stability until readaptation occurs upon return to the terrestrial environment. Data which simulate sensory inputs under various sensory organization test (SOT) conditions were collected in conjunction with Johnson Space Center postural control studies using a tilt-translation device (TTD). The University of West Florida applied the fuzzy c-meams (FCM) clustering algorithms to this data with a view towards identifying various states and stages of subjects experiencing such changes. Feature analysis, time step analysis, pooling data, response of the subjects, and the algorithms used are discussed.

Is agriculture driving the diversification of the Bemisia tabaci species complex (Hemiptera: Sternorrhyncha: Aleyrodidae)?: Dating, diversification and biogeographic evidence revealed.

PubMed

Boykin, Laura M; Bell, Charles D; Evans, Gregory; Small, Ian; De Barro, Paul J

2013-10-18

Humans and insect herbivores are competing for the same food crops and have been for thousands of years. Despite considerable advances in crop pest management, losses due to insects remain considerable. The global homogenisation of agriculture has supported the range expansion of numerous insect pests and has been driven in part by human-assisted dispersal supported through rapid global trade and low-cost air passenger transport. One of these pests, is the whitefly, Bemisia tabaci, a cryptic species complex that contains some of the world's most damaging pests of agriculture. The complex shows considerable genetic diversity and strong phylogeographic relationships. One consequence of the considerable impact that members of the B. tabaci complex have on agriculture, is the view that human activity, particularly in relation to agricultural practices, such as use of insecticides, has driven the diversification found within the species complex. This has been particularly so in the case of two members of the complex, Middle East-Asia Minor 1 (MEAM1) and Mediterranean (MED), which have become globally distributed invasive species. An alternative hypothesis is that diversification is due to paleogeographic and paleoclimatological changes. The idea that human activity is driving speciation within the B. tabaci complex has never been tested, but the increased interest in fossil whiteflies and the growth in molecular data have enabled us to apply a relaxed molecular clock and so estimate divergence dates for the major lineages within the B. tabaci species complex. The divergence estimates do not support the view that human activity has been a major driver of diversification. Our analysis suggests that the major lineages within the complex arose approximately 60-30 mya and the highly invasive MED and MEAM1 split from the rest of the species complex around 12 mya well before the evolution of Homo sapiens and agriculture. Furthermore, the divergence dates coincide with a period of global diversification that occurred broadly across the plant and animal kingdoms and was most likely associated with major climatic and tectonic events.

SU-F-R-50: Radiation-Induced Changes in CT Number Histogram During Chemoradiation Therapy for Pancreatic Cancer

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

Chen, X; Schott, D; Song, Y

Purpose: In an effort of early assessment of treatment response, we investigate radiation induced changes in CT number histogram of GTV during the delivery of chemoradiation therapy (CRT) for pancreatic cancer. Methods: Diagnostic-quality CT data acquired daily during routine CT-guided CRT using a CT-on-rails for 20 pancreatic head cancer patients were analyzed. All patients were treated with a radiation dose of 50.4 in 28 fractions. On each daily CT set, the contours of the pancreatic head and the spinal cord were delineated. The Hounsfiled Units (HU) histogram in these contourswere extracted and processed using MATLAB. Eight parameters of the histogrammore » including the mean HU over all the voxels, peak position, volume, standard deviation (SD), skewness, kurtosis, energy, and entropy were calculated for each fraction. The significances were inspected using paired two-tailed t-test and the correlations were analyzed using Spearman rank correlation tests. Results: In general, HU histogram in pancreatic head (but not in spinal cord) changed during the CRT delivery. Changes from the first to the last fraction in mean HU in pancreatic head ranged from −13.4 to 3.7 HU with an average of −4.4 HU, which was significant (P<0.001). Among other quantities, the volume decreased, the skewness increased (less skewed), and the kurtosis decreased (less sharp) during the CRT delivery. The changes of mean HU, volume, skewness, and kurtosis became significant after two weeks of treatment. Patient pathological response status is associated with the changes of SD (ΔSD), i.e., ΔSD= 1.85 (average of 7 patients) for good reponse, −0.08 (average of 6 patients) for moderate and poor response. Conclusion: Significant changes in HU histogram and the histogram-based metrics (e.g., meam HU, skewness, and kurtosis) in tumor were observed during the course of chemoradiation therapy for pancreas cancer. These changes may be potentially used for early assessment of treatment response.« less

Characterization of the liquid Li-solid Mo (1 1 0) interface from classical molecular dynamics for plasma-facing applications

DOE PAGES

Vella, Joseph R.; Chen, Mohan; Fürstenberg, Sven; ...

2017-08-11

An understanding of the wetting properties and a characterization of theinterface between liquid lithium (Li) and solid molybdenum (Mo) are relevant to assessing the efficacy of Li as a plasma-facing component in fusion reactors. Here, a new second-nearest neighbor modified embedded-atom method (2NN MEAM) force eld is parameterized to describe the interactions between Li and Mo. The new force eld reproduces several benchmark properties obtained from first-principles quantum mechanics simulations, including binding curves for Li at three different adsorption sites and the corresponding forces on Li atoms adsorbed on the Mo (110) surface. This force field is then used tomore » study the wetting of liquid Li on the (110) surface of Mo and to examine the Li-Mo interface using molecular dynamics simulations. From droplet simulations, we nd that liquid Li tends to completely wet the perfect Mo (110) surface, in contradiction with previous experimental measurements that found non-zero contact angles for liquid Li on a Mo substrate. However, these experiments were not carried out under ultra-high vacuum conditions or with a perfect (110) Mo surface, suggesting that the presence of impurities, such as oxygen, and surface structure play a crucial role in this wetting process. From thin- lm simulations, it is observed that the first layer of Li on the Mo (110) surface has many solid-like properties such as a low mobility and a larger degree of ordering when compared to layers further away from the surface, even at temperatures well above the bulk melting temperature of Li. Our findings are consistent with temperature-programmed desorption experiments.« less

Characterization of the liquid Li-solid Mo (1 1 0) interface from classical molecular dynamics for plasma-facing applications

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

Vella, Joseph R.; Chen, Mohan; Fürstenberg, Sven

An understanding of the wetting properties and a characterization of theinterface between liquid lithium (Li) and solid molybdenum (Mo) are relevant to assessing the efficacy of Li as a plasma-facing component in fusion reactors. Here, a new second-nearest neighbor modified embedded-atom method (2NN MEAM) force eld is parameterized to describe the interactions between Li and Mo. The new force eld reproduces several benchmark properties obtained from first-principles quantum mechanics simulations, including binding curves for Li at three different adsorption sites and the corresponding forces on Li atoms adsorbed on the Mo (110) surface. This force field is then used tomore » study the wetting of liquid Li on the (110) surface of Mo and to examine the Li-Mo interface using molecular dynamics simulations. From droplet simulations, we nd that liquid Li tends to completely wet the perfect Mo (110) surface, in contradiction with previous experimental measurements that found non-zero contact angles for liquid Li on a Mo substrate. However, these experiments were not carried out under ultra-high vacuum conditions or with a perfect (110) Mo surface, suggesting that the presence of impurities, such as oxygen, and surface structure play a crucial role in this wetting process. From thin- lm simulations, it is observed that the first layer of Li on the Mo (110) surface has many solid-like properties such as a low mobility and a larger degree of ordering when compared to layers further away from the surface, even at temperatures well above the bulk melting temperature of Li. Our findings are consistent with temperature-programmed desorption experiments.« less

Characterization of the liquid Li-solid Mo (1 1 0) interface from classical molecular dynamics for plasma-facing applications

NASA Astrophysics Data System (ADS)

Vella, Joseph R.; Chen, Mohan; Fürstenberg, Sven; Stillinger, Frank H.; Carter, Emily A.; Debenedetti, Pablo G.; Panagiotopoulos, Athanassios Z.

2017-11-01

An understanding of the wetting properties and a characterization of the interface between liquid lithium (Li) and solid molybdenum (Mo) are relevant to assessing the efficacy of Li as a plasma-facing component in fusion reactors. In this work, a new second-nearest neighbor modified embedded-atom method (2NN MEAM) force field is parameterized to describe the interactions between Li and Mo. The new force field reproduces several benchmark properties obtained from first-principles quantum mechanics simulations, including binding curves for Li at three different adsorption sites and the corresponding forces on Li atoms adsorbed on the Mo (1 1 0) surface. This force field is then used to study the wetting of liquid Li on the (1 1 0) surface of Mo and to examine the Li-Mo interface using molecular dynamics simulations. From droplet simulations, we find that liquid Li tends to completely wet the perfect Mo (1 1 0) surface, in contradiction with previous experimental measurements that found non-zero contact angles for liquid Li on a Mo substrate. However, these experiments were not carried out under ultra-high vacuum conditions or with a perfect (1 1 0) Mo surface, suggesting that the presence of impurities, such as oxygen, and surface structure play a crucial role in this wetting process. From thin-film simulations, it is observed that the first layer of Li on the Mo (1 1 0) surface has many solid-like properties such as a low mobility and a larger degree of ordering when compared to layers further away from the surface, even at temperatures well above the bulk melting temperature of Li. These findings are consistent with temperature-programmed desorption experiments.

MD simulations of phase stability of PuGa alloys: Effects of primary radiation defects and helium bubbles

DOE PAGES

Dremov, V. V.; Sapozhnikov, F. A.; Ionov, G. V.; ...

2013-05-14

We present classical molecular dynamics (MD) with Modified Embedded Atom Model (MEAM) simulations to investigate the role of primary radiation defects and radiogenic helium as factors affecting the phase stability of PuGa alloys in cooling–heating cycles at ambient pressure. The models of PuGa alloys equilibrated at ambient conditions were subjected to cooling–heating cycles in which they were initially cooled down to 100 K and then heated up to 500 K at ambient pressure. The rate of temperature change in the cycles was 10 K/ns. The simulations showed that the initial FCC phase of PuGa alloys undergo polymorphous transition in coolingmore » to a lower symmetry α'-phase. All the alloys undergo direct and reverse polymorphous transitions in the cooling–heating cycles. The alloys containing vacancies shift in both transitions to lower temperatures relative to the defect-free alloys. The radiogenic helium has much less effect on the phase stability compared to that of primary radiation defects (in spite of the fact that helium concentration is twice of that for the primary radiation defects). Lastly, this computational result agrees with experimental data on unconventional stabilization mechanism of PuGa alloys.« less

Salicylic acid is required for Mi-1-mediated resistance of tomato to whitefly Bemisia tabaci, but not for basal defense to this insect pest.

PubMed

Rodríguez-Álvarez, C I; López-Climent, M F; Gómez-Cadenas, A; Kaloshian, I; Nombela, G

2015-10-01

Plant defense to pests or pathogens involves global changes in gene expression mediated by multiple signaling pathways. A role for the salicylic acid (SA) signaling pathway in Mi-1-mediated resistance of tomato (Solanum lycopersicum) to aphids was previously identified and its implication in the resistance to root-knot nematodes is controversial, but the importance of SA in basal and Mi-1-mediated resistance of tomato to whitefly Bemisia tabaci had not been determined. SA levels were measured before and after B. tabaci infestation in susceptible and resistant Mi-1-containing tomatoes, and in plants with the NahG bacterial transgene. Tomato plants of the same genotypes were also screened with B. tabaci (MEAM1 and MED species, before known as B and Q biotypes, respectively). The SA content in all tomato genotypes transiently increased after infestation with B. tabaci albeit at variable levels. Whitefly fecundity or infestation rates on susceptible Moneymaker were not significantly affected by the expression of NahG gene, but the Mi-1-mediated resistance to B. tabaci was lost in VFN NahG plants. Results indicated that whiteflies induce both SA and jasmonic acid accumulation in tomato. However, SA has no role in basal defense of tomato against B. tabaci. In contrast, SA is an important component of the Mi-1-mediated resistance to B. tabaci in tomato.

Presence of Native Prey Does Not Divert Predation on Exotic Pests by Harmonia axyridis in Its Indigenous Range

PubMed Central

Zhang, Gui Fen; Lövei, Gábor L; Wu, Xia; Wan, Fang Hao

2016-01-01

In China, two invasive pests, Bemisia tabaci MEAM1 (Gennadius) and Frankliniella occidentalis (Pergande), often co-occur with the native pest, Aphis gossypii (Glover), on plants of Malvaceae and Cucurbitaceae. All three are preyed on by the native ladybird, Harmonia axyridis (Pallas); however, the native predator might be expected to prefer native prey to the exotic ones due to a shared evolutionary past. In order to clarify whether the presence of native prey affected the consumption of these two invasive species by the native predator, field-cage experiments were conducted. A duplex qPCR was used to simultaneously detect both non-native pests within the gut of the predator. H. axyridis readily accepted both invasive prey species, but preferred B. tabaci. With all three prey species available, H. axyridis consumption of B. tabaci was 39.3±2.2% greater than consumption of F. occidentalis. The presence of A. gossypii reduced (by 59.9% on B. tabaci, and by 60.6% on F. occidentalis), but did not stop predation on the two exotic prey when all three were present. The consumption of B. tabaci was similar whether it was alone or together with A. gossypii. However, the presence of aphids reduced predation on the invasive thrips. Thus, some invasive prey may be incorporated into the prey range of a native generalist predator even in the presence of preferred native prey. PMID:27391468

Evaluation of the risk factors associated with high-dose chemotherapy-induced dysgeusia in patients undergoing autologous hematopoietic stem cell transplantation: possible usefulness of cryotherapy in dysgeusia prevention.

PubMed

Okada, Naoto; Hanafusa, Takeshi; Abe, Shinji; Sato, Chiemi; Nakamura, Toshimi; Teraoka, Kazuhiko; Abe, Masahiro; Kawazoe, Kazuyoshi; Ishizawa, Keisuke

2016-09-01

Dysgeusia is one of the sporadic adverse effects induced by chemotherapy, but it remains poorly understood. The aim of this study was to retrospectively identify the risk factors related with dysgeusia in patients undergoing autologous hematopoietic stem cell transplantation (AHSCT). Forty-eight patients with myeloma or lymphoma undergoing AHSCT were enrolled in this study. Data regarding dysgeusia and symptoms were collected by interviews conducted by medical workers. Patient characteristics and unfavorable effects induced by dysgeusia were obtained from medical records and analyzed. Logistic regression analysis was performed to identify the risk factors related with dysgeusia. Of the 48 patients, 20 (42 %) had dysgeusia after AHSCT. The total period of parenteral nutrition (TPN) administration and period of decreased oral intake in the dysgeusia group were statistically longer than those in the non-dysgeusia group. Multivariate analyses revealed that oral mucositis (odds ratio: 30.3; p < 0.01) and the type of chemotherapy prior to AHSCT (odds ratio: 6.56; p < 0.05) were independent risk factors, while oral cryotherapy was the independent suppressive factor of dysgeusia (odds ratio: 0.14; p < 0.05). Our study showed that dysgeusia after AHSCT led to the decrease in oral intake and extended the TPN administration period. Moreover, MEAM or LEED chemotherapy and oral mucositis were independent risk factors for dysgeusia in patients undergoing AHSCT, while oral cryotherapy was an independent suppressive factor for dysgeusia. Therefore, oral cryotherapy should be implemented into the regimen of supportive care management in patients undergoing AHSCT.

The autophagy pathway participates in resistance to tomato yellow leaf curl virus infection in whiteflies.

PubMed

Wang, Lan-Lan; Wang, Xin-Ru; Wei, Xue-Mei; Huang, Huang; Wu, Jian-Xiang; Chen, Xue-Xin; Liu, Shu-Sheng; Wang, Xiao-Wei

2016-09-01

Macroautophagy/autophagy plays an important role against pathogen infection in mammals and plants. However, little has been known about the role of autophagy in the interactions of insect vectors with the plant viruses, which they transmit. Begomoviruses are a group of single-stranded DNA viruses and are exclusively transmitted by the whitefly Bemisia tabaci in a circulative manner. In this study, we found that the infection of a begomovirus, tomato yellow leaf curl virus (TYLCV) could activate the autophagy pathway in the Middle East Asia Minor 1 (MEAM1) species of the B. tabaci complex as evidenced by the formation of autophagosomes and ATG8-II. Interestingly, the activation of autophagy led to the subsequent degradation of TYLCV coat protein (CP) and genomic DNA. While feeding the whitefly with 2 autophagy inhibitors (3-methyladenine and bafilomycin A1) and silencing the expression of Atg3 and Atg9 increased the viral load; autophagy activation via feeding of rapamycin notably decreased the amount of viral CP and DNA in the whitefly. Furthermore, we found that activation of whitefly autophagy could inhibit the efficiency of virus transmission; whereas inhibiting autophagy facilitated virus transmission. Taken together, these results indicate that TYLCV infection can activate the whitefly autophagy pathway, which leads to the subsequent degradation of virus. Furthermore, our report proves that an insect vector uses autophagy as an intrinsic antiviral program to repress the infection of a circulative-transmitted plant virus. Our data also demonstrate that TYLCV may replicate and trigger complex interactions with the insect vector.

Genome Evolution in the Primary Endosymbiont of Whiteflies Sheds Light on Their Divergence

PubMed Central

Santos-Garcia, Diego; Vargas-Chavez, Carlos; Moya, Andrés; Latorre, Amparo; Silva, Francisco J.

2015-01-01

Whiteflies are important agricultural insect pests, whose evolutionary success is related to a long-term association with a bacterial endosymbiont, Candidatus Portiera aleyrodidarum. To completely characterize this endosymbiont clade, we sequenced the genomes of three new Portiera strains covering the two extant whitefly subfamilies. Using endosymbiont and mitochondrial sequences we estimated the divergence dates in the clade and used these values to understand the molecular evolution of the endosymbiont coding sequences. Portiera genomes were maintained almost completely stable in gene order and gene content during more than 125 Myr of evolution, except in the Bemisia tabaci lineage. The ancestor had already lost the genetic information transfer autonomy but was able to participate in the synthesis of all essential amino acids and carotenoids. The time of divergence of the B. tabaci complex was much more recent than previous estimations. The recent divergence of biotypes B (MEAM1 species) and Q (MED species) suggests that they still could be considered strains of the same species. We have estimated the rates of evolution of Portiera genes, synonymous and nonsynonymous, and have detected significant differences among-lineages, with most Portiera lineages evolving very slowly. Although the nonsynonymous rates were much smaller than the synonymous, the genomic dN/dS ratios were similar, discarding selection as the driver of among-lineage variation. We suggest variation in mutation rate and generation time as the responsible factors. In conclusion, the slow evolutionary rates of Portiera may have contributed to its long-term association with whiteflies, avoiding its replacement by a novel and more efficient endosymbiont. PMID:25716826

Diversity and Distribution of Cryptic Species of the Bemisia tabaci (Hemiptera: Aleyrodidae) complex in Pakistan.

PubMed

Masood, Mariyam; Amin, Imran; Hassan, Ishtiaq; Mansoor, Shahid; Brown, Judith K; Briddon, Rob W

2017-12-05

Bemisia tabaci (Gennadius; Hempitera: Aleyrodidae) is considered to be a cryptic (sibling) species complex, the members of which exhibit morphological invariability while being genetically and behaviorally distinct. Members of the complex are agricultural pests that cause direct damage by feeding on plants, and indirectly by transmitting viruses that cause diseases leading to reduced crop yield and quality. In Pakistan, cotton leaf curl disease, caused by multiple begomovirus species, is the most economically important viral disease of cotton. In the study outlined here, the diversity and geographic distribution of B. tabaci cryptic species was investigated by analyzing a taxonomically informative fragment of the mitochondrial cytochrome c oxidase 1 gene (mtCOI-3'). The mtCOI-3' sequence was determined for 285 adult whiteflies and found to represent six cryptic species, the most numerous being Asia II-1 and Middle East Asia Minor 1 (MEAM-1), the later also referred to as the B-biotype, which was previously thought to be confined to Sindh province but herein, was also found to be present in the Punjab province. The endemic Asia I was restricted to Sindh province, while an individual in the Asia II-8 was identified in Pakistan for the first time. Also for the first time, samples were collected from northwestern Pakistan and Asia II-1 was identified. Results indicate that in Pakistan the overall diversity of B. tabaci cryptic species is high and, based on comparisons with findings from previous studies, the distribution is dynamic. © The Author(s) 2017. Published by Oxford University Press on behalf of Entomological Society of America. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

Leaf Morphological Characters Can Be a Factor for Intra-Varietal Preference of Whitefly Bemisia tabaci (Hemiptera: Aleyrodidae) among Eggplant Varieties.

PubMed

Hasanuzzaman, Abu Tayeb Mohammad; Islam, Md Nazrul; Zhang, Yi; Zhang, Chen-Yang; Liu, Tong-Xian

2016-01-01

The sweetpotato whitefly, Bemisia tabaci (Hemiptera: Aleyrodidae) MEAM1, is considered a serious pest of horticultural and many other crops. While eggplant (Solanum melongena) is one of the most favored host plants, the whiteflies exhibit preferences among different varieties. We hypothesized that certain morphological leaf characteristics of different varieties, like leaf trichome density, trichome length, leaf lamina thickness and leaf color, may affect whitefly landing, feeding and oviposition. In this study, we investigated the variation in leaf morphological characters among selected eggplant varieties and evaluated the effect of these leaf characteristics in rendering eggplant varieties either susceptible or resistant to B. tabaci. We evaluated eight eggplant varieties in choice feeding tests, and we found that the varieties JinSheng Zilongchangqie (JSZ) and H149 were the highly preferred varieties with the highest numbers of whitefly adults and eggs. Significantly lower numbers of whitefly adult eggs were found on the resistant variety Tuo Lu Bamu (TLB). The varieties JinGuangbo Luqie (JGL), JinGuangbo Ziquanqie (JGZ), DaYang Ziguanqie (DYZ), QinXing Ziguanqie (QXZ), and QinXing Niuxinqie (QXN) were moderately favored by B. tabaci. Leaf trichome density, trichome length and leaf lamina thickness were positively correlated with numbers of whitefly adults and eggs. B. tabaci was less attracted to the leaves that reflect long and middle wavelength light (higher R and G values) than to the bright green leaves (medium G value), but the short wavelength light (higher B value) had no significant effect on whitefly preference. The degree of hue had a positive effect, and saturation and brightness had a negative effect on whitefly attraction.

Onboard calibration circuit for the DAMPE BGO calorimeter front-end electronics

NASA Astrophysics Data System (ADS)

Zhang, De-Liang; Feng, Chang-Qing; Zhang, Jun-Bin; Wang, Qi; Ma, Si-Yuan; Shen, Zhong-Tao; Jiang, Di; Gao, Shan-Shan; Zhang, Yun-Long; Guo, Jian-Hua; Liu, Shu-Bin; An, Qi

2016-05-01

DAMPE (DArk Matter Particle Explorer) is a scientific satellite which is mainly aimed at indirectly searching for dark matter in space. One critical sub-detector of the DAMPE payload is the BGO (bismuth germanium oxide) calorimeter, which contains 1848 PMT (photomultiplier tube) dynodes and 16 FEE (Front-End Electronics) boards. VA160 and VATA160, two 32-channel low power ASICs (Application Specific Integrated Circuits), are adopted as the key components on the FEEs to perform charge measurement for the PMT signals. In order to monitor the parameter drift which may be caused by temperature variation, aging, or other environmental factors, an onboard calibration circuit is designed for the VA160 and VATA160 ASICs. It is mainly composed of a 12-bit DAC (Digital to Analog Converter), an operational amplifier and an analog switch. Test results showed that a dynamic range of 0-30 pC with a precision of 5 fC (Root Meam Square, RMS) was achieved, which covers the VA160’s input range. It can be used to compensate for the temperature drift and test the trigger function of the FEEs. The calibration circuit has been implemented for the front-end electronics of the BGO Calorimeter and verified by all the environmental tests for both Qualification Model and Flight Model of DAMPE. The DAMPE satellite was launched at the end of 2015 and the calibration circuit will operate periodically in space. Supported by Strategic Priority Research Program on Space Science of Chinese Academy of Sciences (XDA04040202-4), and National Basic Research Program (973 Program) of China (2010CB833002) and National Natural Science Foundation of China (11273070)

Atomistic study of ternary oxides as high-temperature solid lubricants

NASA Astrophysics Data System (ADS)

Gao, Hongyu

Friction and wear are important tribological phenomena tightly associated with the performance of tribological components/systems such as bearings and cutting machines. In the process of contact and sliding, friction and wear lead to energy loss, and high friction and wear typically result in shortened service lifetime. To reduce friction and wear, solid lubricants are generally used under conditions where traditional liquid lubricants cannot be applied. However, it is challenging to maintain the functionality of those materials when the working environment becomes severe. For instance, at elevated temperatures (i.e., above 400 °C), most traditional solid lubricants, such as MoS2 and graphite, will easily oxidize or lose lubricity due to irreversible chemical changes. For such conditions, it is necessary to identify materials that can remain thermally stable as well as lubricious over a wide range of temperatures. Among the currently available high-temperature solid lubricants, Ag-based ternary metal oxides have recently drawn attention due to their low friction and ability to resist oxidation. A recent experimental study showed that the Ag-Ta-O ternary exhibited an extremely low coefficient of friction (0.06) at 750 °C. To fully uncover the lubricious nature of this material as a high-temperature solid lubricant, a series of tribological investigations were carried out based on one promising candidate - silver tantalate (AgTaO3). The study was then extended to alternative materials, Cu-Ta-O ternaries, to accommodate a variety of application requirements. We aimed to understand, at an atomic level, the effects of physical and chemical properties on the thermal, mechanical and tribological behavior of these materials at high temperatures. Furthermore, we investigated potassium chloride films on a clean iron surface as a representative boundary lubricating system in a nonextreme environment. This investigation complemented the study of Ag/Cu-Ta-O and enhanced the understanding of lubricious mechanisms of solid lubricants in general. Molecular dynamics (MD) simulations was used as the primary tool in this research, complemented by density-functional theory and experiments from our colleagues. In this research, we first developed empirical potential parameters for AgTaO3 and later Cu- Ta-O ternaries using the modified embedded-atom method (MEAM) formalism. With those parameters, we explored the sliding mechanisms of AgTaO3, CuTaO3 and CuTa2O6 at elevated temperatures. Particularly on AgTaO3, we investigated the effects of applied loads as well as surface terminations on friction and wear as functions of temperature. In addition, to optimize the tribological performance of AgTaO3, film reconstruction mechanisms were investigated on Ta2O5/Ag films with varying amounts of Ag. For the potassium chloride-iron system, we studied the effect of contact pressure on interfacial structure, based on which the origin of the commonly observed pressure-dependent shear strengths was explored. We hope this research will benefit the design and development of solid lubricant materials for a wide range of applications.

The construction of partner potential from the general potential Rosen-Morse and Manning Rosen in 4 dimensional Schrodinger system

NASA Astrophysics Data System (ADS)

Nathalia Wea, Kristiana; Suparmi, A.; Cari, C.; Wahyulianti

2017-11-01

The solution of the Schrodinger equation with physical potential is the important part in quantum physics. Many methods have been developed to resolve the Schrodinger equation. The Nikiforov-Uvarov method and supersymmetric method are the most methods that interesting to be explored. The supersymmetric method not only used to solve the Schrodinger equation but also used to construct the partner potential from a general potential. In this study, the Nikiforov-Uvarov method was used to solve the Schrodinger equation while the supersymmetric method was used to construction partner potential. The study about the construction of the partner potential from general potential Rosen-Morse and Manning Rosen in D-dimensional Schrodinger system has been done. The partner potential was obtained are solvable. By using the Nikiforov-Uvarov method the eigenfunction of the Schrodinger equation in D-dimensional system with general potential Rosen-Morse and Manning Rosen and the Schrodinger equation in D-dimensional system with partner potential Rosen-Morse and Manning Rosen are determined. The eigenfunctions are different between the Schrodinger equation with general potential and the Schrodinger potential with the partner potential.

Local discretization method for overdamped Brownian motion on a potential with multiple deep wells.

PubMed

Nguyen, P T T; Challis, K J; Jack, M W

2016-11-01

We present a general method for transforming the continuous diffusion equation describing overdamped Brownian motion on a time-independent potential with multiple deep wells to a discrete master equation. The method is based on an expansion in localized basis states of local metastable potentials that match the full potential in the region of each potential well. Unlike previous basis methods for discretizing Brownian motion on a potential, this approach is valid for periodic potentials with varying multiple deep wells per period and can also be applied to nonperiodic systems. We apply the method to a range of potentials and find that potential wells that are deep compared to five times the thermal energy can be associated with a discrete localized state while shallower wells are better incorporated into the local metastable potentials of neighboring deep potential wells.

Local discretization method for overdamped Brownian motion on a potential with multiple deep wells

NASA Astrophysics Data System (ADS)

Nguyen, P. T. T.; Challis, K. J.; Jack, M. W.

2016-11-01

We present a general method for transforming the continuous diffusion equation describing overdamped Brownian motion on a time-independent potential with multiple deep wells to a discrete master equation. The method is based on an expansion in localized basis states of local metastable potentials that match the full potential in the region of each potential well. Unlike previous basis methods for discretizing Brownian motion on a potential, this approach is valid for periodic potentials with varying multiple deep wells per period and can also be applied to nonperiodic systems. We apply the method to a range of potentials and find that potential wells that are deep compared to five times the thermal energy can be associated with a discrete localized state while shallower wells are better incorporated into the local metastable potentials of neighboring deep potential wells.

Stabilizing potentials in bound state analytic continuation methods for electronic resonances in polyatomic molecules

DOE PAGES

White, Alec F.; Head-Gordon, Martin; McCurdy, C. William

2017-01-30

The computation of Siegert energies by analytic continuation of bound state energies has recently been applied to shape resonances in polyatomic molecules by several authors. Here, we critically evaluate a recently proposed analytic continuation method based on low order (type III) Padé approximants as well as an analytic continuation method based on high order (type II) Padé approximants. We compare three classes of stabilizing potentials: Coulomb potentials, Gaussian potentials, and attenuated Coulomb potentials. These methods are applied to a model potential where the correct answer is known exactly and to the 2Π g shape resonance of N 2 - whichmore » has been studied extensively by other methods. Both the choice of stabilizing potential and method of analytic continuation prove to be important to the accuracy of the results. We then conclude that an attenuated Coulomb potential is the most effective of the three for bound state analytic continuation methods. With the proper potential, such methods show promise for algorithmic determination of the positions and widths of molecular shape resonances.« less

Stabilizing potentials in bound state analytic continuation methods for electronic resonances in polyatomic molecules

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

White, Alec F.; Head-Gordon, Martin; McCurdy, C. William

The computation of Siegert energies by analytic continuation of bound state energies has recently been applied to shape resonances in polyatomic molecules by several authors. Here, we critically evaluate a recently proposed analytic continuation method based on low order (type III) Padé approximants as well as an analytic continuation method based on high order (type II) Padé approximants. We compare three classes of stabilizing potentials: Coulomb potentials, Gaussian potentials, and attenuated Coulomb potentials. These methods are applied to a model potential where the correct answer is known exactly and to the 2Π g shape resonance of N 2 - whichmore » has been studied extensively by other methods. Both the choice of stabilizing potential and method of analytic continuation prove to be important to the accuracy of the results. We then conclude that an attenuated Coulomb potential is the most effective of the three for bound state analytic continuation methods. With the proper potential, such methods show promise for algorithmic determination of the positions and widths of molecular shape resonances.« less

Comparison of the dye method with the thermocouple psychrometer for measuring leaf water potentials.

PubMed

Knipling, E B; Kramer, P J

1967-10-01

The dye method for measuring water potential was examined and compared with the thermocouple psychrometer method in order to evaluate its usefulness for measuring leaf water potentials of forest trees and common laboratory plants. Psychrometer measurements are assumed to represent the true leaf water potentials. Because of the contamination of test solutions by cell sap and leaf surface residues, dye method values of most species varied about 1 to 5 bars from psychrometer values over the leaf water potential range of 0 to -30 bars. The dye method is useful for measuring changes and relative values in leaf potential. Because of species differences in the relationships of dye method values to true leaf water potentials, dye method values should be interpreted with caution when comparing different species or the same species growing in widely different environments. Despite its limitations the dye method has a usefulness to many workers because it is simple, requires no elaborate equipment, and can be used in both the laboratory and field.

Electric potential calculation in molecular simulation of electric double layer capacitors

NASA Astrophysics Data System (ADS)

Wang, Zhenxing; Olmsted, David L.; Asta, Mark; Laird, Brian B.

2016-11-01

For the molecular simulation of electric double layer capacitors (EDLCs), a number of methods have been proposed and implemented to determine the one-dimensional electric potential profile between the two electrodes at a fixed potential difference. In this work, we compare several of these methods for a model LiClO4-acetonitrile/graphite EDLC simulated using both the traditional fixed-charged method (FCM), in which a fixed charge is assigned a priori to the electrode atoms, or the recently developed constant potential method (CPM) (2007 J. Chem. Phys. 126 084704), where the electrode charges are allowed to fluctuate to keep the potential fixed. Based on an analysis of the full three-dimensional electric potential field, we suggest a method for determining the averaged one-dimensional electric potential profile that can be applied to both the FCM and CPM simulations. Compared to traditional methods based on numerically solving the one-dimensional Poisson’s equation, this method yields better accuracy and no supplemental assumptions.

Comparison of the Dye Method with the Thermocouple Psychrometer for Measuring Leaf Water Potentials 1

PubMed Central

Knipling, Edward B.; Kramer, Paul J.

1967-01-01

The dye method for measuring water potential was examined and compared with the thermocouple psychrometer method in order to evaluate its usefulness for measuring leaf water potentials of forest trees and common laboratory plants. Psychrometer measurements are assumed to represent the true leaf water potentials. Because of the contamination of test solutions by cell sap and leaf surface residues, dye method values of most species varied about 1 to 5 bars from psychrometer values over the leaf water potential range of 0 to −30 bars. The dye method is useful for measuring changes and relative values in leaf potential. Because of species differences in the relationships of dye method values to true leaf water potentials, dye method values should be interpreted with caution when comparing different species or the same species growing in widely different environments. Despite its limitations the dye method has a usefulness to many workers because it is simple, requires no elaborate equipment, and can be used in both the laboratory and field. PMID:16656657

Path Planning for Robot based on Chaotic Artificial Potential Field Method

NASA Astrophysics Data System (ADS)

Zhang, Cheng

2018-03-01

Robot path planning in unknown environments is one of the hot research topics in the field of robot control. Aiming at the shortcomings of traditional artificial potential field methods, we propose a new path planning for Robot based on chaotic artificial potential field method. The path planning adopts the potential function as the objective function and introduces the robot direction of movement as the control variables, which combines the improved artificial potential field method with chaotic optimization algorithm. Simulations have been carried out and the results demonstrate that the superior practicality and high efficiency of the proposed method.

Comparison of potential method in analytic hierarchy process for multi-attribute of catering service companies

NASA Astrophysics Data System (ADS)

Mamat, Siti Salwana; Ahmad, Tahir; Awang, Siti Rahmah

2017-08-01

Analytic Hierarchy Process (AHP) is a method used in structuring, measuring and synthesizing criteria, in particular ranking of multiple criteria in decision making problems. On the other hand, Potential Method is a ranking procedure in which utilizes preference graph ς (V, A). Two nodes are adjacent if they are compared in a pairwise comparison whereby the assigned arc is oriented towards the more preferred node. In this paper Potential Method is used to solve problem on a catering service selection. The comparison of result by using Potential method is made with Extent Analysis. The Potential Method is found to produce the same rank as Extent Analysis in AHP.

Adaptive Monte Carlo methods

NASA Astrophysics Data System (ADS)

Fasnacht, Marc

We develop adaptive Monte Carlo methods for the calculation of the free energy as a function of a parameter of interest. The methods presented are particularly well-suited for systems with complex energy landscapes, where standard sampling techniques have difficulties. The Adaptive Histogram Method uses a biasing potential derived from histograms recorded during the simulation to achieve uniform sampling in the parameter of interest. The Adaptive Integration method directly calculates an estimate of the free energy from the average derivative of the Hamiltonian with respect to the parameter of interest and uses it as a biasing potential. We compare both methods to a state of the art method, and demonstrate that they compare favorably for the calculation of potentials of mean force of dense Lennard-Jones fluids. We use the Adaptive Integration Method to calculate accurate potentials of mean force for different types of simple particles in a Lennard-Jones fluid. Our approach allows us to separate the contributions of the solvent to the potential of mean force from the effect of the direct interaction between the particles. With contributions of the solvent determined, we can find the potential of mean force directly for any other direct interaction without additional simulations. We also test the accuracy of the Adaptive Integration Method on a thermodynamic cycle, which allows us to perform a consistency check between potentials of mean force and chemical potentials calculated using the Adaptive Integration Method. The results demonstrate a high degree of consistency of the method.

A Comparison of Streaming and Microelectrophoresis Methods for Obtaining the zeta Potential of Granular Porous Media Surfaces.

PubMed

Johnson

1999-01-01

The electrokinetic behavior of granular quartz sand in aqueous solution is investigated by both microelectrophoresis and streaming potential methods. zeta potentials of surfaces composed of granular quartz obtained via streaming potential methods are compared to electrophoretic mobility zeta potential values of colloid-sized quartz fragments. The zeta values generated by these alternate methods are in close agreement over a wide pH range and electrolyte concentrations spanning several orders of magnitude. Streaming measurements performed on chemically heterogeneous mixtures of physically homogeneous sand are shown to obey a simple mixing model based on the surface area-weighted average of the streaming potentials associated with the individual end members. These experimental results support the applicability of the streaming potential method as a means of determining the zeta potential of granular porous media surfaces. Copyright 1999 Academic Press.

LEAKAGE CHARACTERISTICS OF BASE OF RIVERBANK BY SELF POTENTIAL METHOD AND EXAMINATION OF EFFECTIVENESS OF SELF POTENTIAL METHOD TO HEALTH MONITORING OF BASE OF RIVERBANK

NASA Astrophysics Data System (ADS)

Matsumoto, Kensaku; Okada, Takashi; Takeuchi, Atsuo; Yazawa, Masato; Uchibori, Sumio; Shimizu, Yoshihiko

Field Measurement of Self Potential Method using Copper Sulfate Electrode was performed in base of riverbank in WATARASE River, where has leakage problem to examine leakage characteristics. Measurement results showed typical S-shape what indicates existence of flow groundwater. The results agreed with measurement results by Ministry of Land, Infrastructure and Transport with good accuracy. Results of 1m depth ground temperature detection and Chain-Array detection showed good agreement with results of the Self Potential Method. Correlation between Self Potential value and groundwater velocity was examined model experiment. The result showed apparent correlation. These results indicate that the Self Potential Method was effective method to examine the characteristics of ground water of base of riverbank in leakage problem.

A combined vector potential-scalar potential method for FE computation of 3D magnetic fields in electrical devices with iron cores

NASA Technical Reports Server (NTRS)

Wang, R.; Demerdash, N. A.

1991-01-01

A method of combined use of magnetic vector potential based finite-element (FE) formulations and magnetic scalar potential (MSP) based formulations for computation of three-dimensional magnetostatic fields is introduced. In this method, the curl-component of the magnetic field intensity is computed by a reduced magnetic vector potential. This field intensity forms the basic of a forcing function for a global magnetic scalar potential solution over the entire volume of the region. This method allows one to include iron portions sandwiched in between conductors within partitioned current-carrying subregions. The method is most suited for large-scale global-type 3-D magnetostatic field computations in electrical devices, and in particular rotating electric machinery.

Vector potential methods

NASA Technical Reports Server (NTRS)

Hafez, M.

1989-01-01

Vector potential and related methods, for the simulation of both inviscid and viscous flows over aerodynamic configurations, are briefly reviewed. The advantages and disadvantages of several formulations are discussed and alternate strategies are recommended. Scalar potential, modified potential, alternate formulations of Euler equations, least-squares formulation, variational principles, iterative techniques and related methods, and viscous flow simulation are discussed.

Quadratic adaptive algorithm for solving cardiac action potential models.

PubMed

Chen, Min-Hung; Chen, Po-Yuan; Luo, Ching-Hsing

2016-10-01

An adaptive integration method is proposed for computing cardiac action potential models accurately and efficiently. Time steps are adaptively chosen by solving a quadratic formula involving the first and second derivatives of the membrane action potential. To improve the numerical accuracy, we devise an extremum-locator (el) function to predict the local extremum when approaching the peak amplitude of the action potential. In addition, the time step restriction (tsr) technique is designed to limit the increase in time steps, and thus prevent the membrane potential from changing abruptly. The performance of the proposed method is tested using the Luo-Rudy phase 1 (LR1), dynamic (LR2), and human O'Hara-Rudy dynamic (ORd) ventricular action potential models, and the Courtemanche atrial model incorporating a Markov sodium channel model. Numerical experiments demonstrate that the action potential generated using the proposed method is more accurate than that using the traditional Hybrid method, especially near the peak region. The traditional Hybrid method may choose large time steps near to the peak region, and sometimes causes the action potential to become distorted. In contrast, the proposed new method chooses very fine time steps in the peak region, but large time steps in the smooth region, and the profiles are smoother and closer to the reference solution. In the test on the stiff Markov ionic channel model, the Hybrid blows up if the allowable time step is set to be greater than 0.1ms. In contrast, our method can adjust the time step size automatically, and is stable. Overall, the proposed method is more accurate than and as efficient as the traditional Hybrid method, especially for the human ORd model. The proposed method shows improvement for action potentials with a non-smooth morphology, and it needs further investigation to determine whether the method is helpful during propagation of the action potential. Copyright © 2016 Elsevier Ltd. All rights reserved.

An entropy correction method for unsteady full potential flows with strong shocks

NASA Technical Reports Server (NTRS)

Whitlow, W., Jr.; Hafez, M. M.; Osher, S. J.

1986-01-01

An entropy correction method for the unsteady full potential equation is presented. The unsteady potential equation is modified to account for entropy jumps across shock waves. The conservative form of the modified equation is solved in generalized coordinates using an implicit, approximate factorization method. A flux-biasing differencing method, which generates the proper amounts of artificial viscosity in supersonic regions, is used to discretize the flow equations in space. Comparisons between the present method and solutions of the Euler equations and between the present method and experimental data are presented. The comparisons show that the present method more accurately models solutions of the Euler equations and experiment than does the isentropic potential formulation.

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

Stiegler, Thomas; Sadus, Richard J., E-mail: rsadus@swin.edu.au

General methods for combining interactions between particles characterised by non-identical intermolecular potentials are investigated. The combination methods are tested by performing molecular dynamics simulations to determine the pressure, energy, isochoric and isobaric heat capacities, thermal expansion coefficient, isothermal compressibility, Joule-Thomson coefficient, and speed of sound of 10-5 + 12-6 Mie potential binary mixtures. In addition to the two non-identical Mie potentials, mixtures are also studied with non-identical intermolecular parameters. The combination methods are compared with results obtained by simply averaging the Mie exponents. When either the energy or size parameters are non-identical, very significant differences emerge in the thermodynamic propertiesmore » predicted by the alternative combination methods. The isobaric heat capacity is the thermodynamic property that is most affected by the relative magnitude of the intermolecular potential parameters and the method for combining non-identical potentials. Either the arithmetic or geometric combination of potentials provides a simple and effective way of performing simulations involving mixtures of components characterised by non-identical intermolecular potentials, which is independent of their functional form.« less

Minimizing Higgs potentials via numerical polynomial homotopy continuation

NASA Astrophysics Data System (ADS)

Maniatis, M.; Mehta, D.

2012-08-01

The study of models with extended Higgs sectors requires to minimize the corresponding Higgs potentials, which is in general very difficult. Here, we apply a recently developed method, called numerical polynomial homotopy continuation (NPHC), which guarantees to find all the stationary points of the Higgs potentials with polynomial-like non-linearity. The detection of all stationary points reveals the structure of the potential with maxima, metastable minima, saddle points besides the global minimum. We apply the NPHC method to the most general Higgs potential having two complex Higgs-boson doublets and up to five real Higgs-boson singlets. Moreover the method is applicable to even more involved potentials. Hence the NPHC method allows to go far beyond the limits of the Gröbner basis approach.

Patching the Exchange-Correlation Potential in Density Functional Theory.

PubMed

Huang, Chen

2016-05-10

A method for directly patching exchange-correlation (XC) potentials in materials is derived. The electron density of a system is partitioned into subsystem densities by dividing its Kohn-Sham (KS) potential among the subsystems. Inside each subsystem, its projected KS potential is required to become the total system's KS potential. This requirement, together with the nearsightedness principle of electronic matters, ensures that the electronic structures inside subsystems can be good approximations to the total system's electronic structure. The nearsightedness principle also ensures that subsystem densities could be well localized in their regions, making it possible to use high-level methods to invert the XC potentials for subsystem densities. Two XC patching methods are developed. In the local XC patching method, the total system's XC potential is improved in the cluster region. We show that the coupling between a cluster and its environment is important for achieving a fast convergence of the electronic structure in the cluster region. In the global XC patching method, we discuss how to patch the subsystem XC potentials to construct the XC potential in the total system, aiming to scale up high-level quantum mechanics simulations of materials. Proof-of-principle examples are given.

The construction of partner potential from the general potential anharmonic in D-dimensional Schrodinger system

NASA Astrophysics Data System (ADS)

Suparmi; Cari, C.; Wea, K. N.; Wahyulianti

2018-03-01

The Schrodinger equation is the fundamental equation in quantum physics. The characteristic of the particle in physics potential field can be explained by using the Schrodinger equation. In this study, the solution of 4 dimensional Schrodinger equation for the anharmonic potential and the anharmonic partner potential have done. The method that used to solve the Schrodinger equation was the ansatz wave method, while to construction the partner potential was the supersymmetric method. The construction of partner potential used to explain the experiment result that cannot be explained by the original potential. The eigenvalue for anharmonic potential and the anharmonic partner potential have the same characteristic. Every increase of quantum orbital number the eigenvalue getting smaller. This result corresponds to Bohrn’s atomic theory that the eigenvalue is inversely proportional to the atomic shell. But the eigenvalue for the anharmonic partner potential higher than the eigenvalue for the anharmonic original potential.

Resonances for Symmetric Two-Barrier Potentials

ERIC Educational Resources Information Center

Fernandez, Francisco M.

2011-01-01

We describe a method for the accurate calculation of bound-state and resonance energies for one-dimensional potentials. We calculate the shape resonances for symmetric two-barrier potentials and compare them with those coming from the Siegert approximation, the complex scaling method and the box-stabilization method. A comparison of the…

Nucleon-nucleon interactions via Lattice QCD: Methodology. HAL QCD approach to extract hadronic interactions in lattice QCD

NASA Astrophysics Data System (ADS)

Aoki, Sinya

2013-07-01

We review the potential method in lattice QCD, which has recently been proposed to extract nucleon-nucleon interactions via numerical simulations. We focus on the methodology of this approach by emphasizing the strategy of the potential method, the theoretical foundation behind it, and special numerical techniques. We compare the potential method with the standard finite volume method in lattice QCD, in order to make pros and cons of the approach clear. We also present several numerical results for nucleon-nucleon potentials.

Inverse scattering theory: Inverse scattering series method for one dimensional non-compact support potential

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

Yao, Jie, E-mail: yjie2@uh.edu; Lesage, Anne-Cécile; Hussain, Fazle

2014-12-15

The reversion of the Born-Neumann series of the Lippmann-Schwinger equation is one of the standard ways to solve the inverse acoustic scattering problem. One limitation of the current inversion methods based on the reversion of the Born-Neumann series is that the velocity potential should have compact support. However, this assumption cannot be satisfied in certain cases, especially in seismic inversion. Based on the idea of distorted wave scattering, we explore an inverse scattering method for velocity potentials without compact support. The strategy is to decompose the actual medium as a known single interface reference medium, which has the same asymptoticmore » form as the actual medium and a perturbative scattering potential with compact support. After introducing the method to calculate the Green’s function for the known reference potential, the inverse scattering series and Volterra inverse scattering series are derived for the perturbative potential. Analytical and numerical examples demonstrate the feasibility and effectiveness of this method. Besides, to ensure stability of the numerical computation, the Lanczos averaging method is employed as a filter to reduce the Gibbs oscillations for the truncated discrete inverse Fourier transform of each order. Our method provides a rigorous mathematical framework for inverse acoustic scattering with a non-compact support velocity potential.« less

Method of Analysis by the U.S. Geological Survey California District Sacramento Laboratory?Determination of Trihalomethane Formation Potential, Method Validation, and Quality-Control Practices

USGS Publications Warehouse

Crepeau, Kathryn L.; Fram, Miranda S.; Bush, Noel

2004-01-01

An analytical method for the determination of the trihalomethane formation potential of water samples has been developed. The trihalomethane formation potential is measured by dosing samples with chlorine under specified conditions of pH, temperature, incubation time, darkness, and residual-free chlorine, and then analyzing the resulting trihalomethanes by purge and trap/gas chromatography equipped with an electron capture detector. Detailed explanations of the method and quality-control practices are provided. Method validation experiments showed that the trihalomethane formation potential varies as a function of time between sample collection and analysis, residual-free chlorine concentration, method of sample dilution, and the concentration of bromide in the sample.

A novel knowledge-based potential for RNA 3D structure evaluation

NASA Astrophysics Data System (ADS)

Yang, Yi; Gu, Qi; Zhang, Ben-Gong; Shi, Ya-Zhou; Shao, Zhi-Gang

2018-03-01

Ribonucleic acids (RNAs) play a vital role in biology, and knowledge of their three-dimensional (3D) structure is required to understand their biological functions. Recently structural prediction methods have been developed to address this issue, but a series of RNA 3D structures are generally predicted by most existing methods. Therefore, the evaluation of the predicted structures is generally indispensable. Although several methods have been proposed to assess RNA 3D structures, the existing methods are not precise enough. In this work, a new all-atom knowledge-based potential is developed for more accurately evaluating RNA 3D structures. The potential not only includes local and nonlocal interactions but also fully considers the specificity of each RNA by introducing a retraining mechanism. Based on extensive test sets generated from independent methods, the proposed potential correctly distinguished the native state and ranked near-native conformations to effectively select the best. Furthermore, the proposed potential precisely captured RNA structural features such as base-stacking and base-pairing. Comparisons with existing potential methods show that the proposed potential is very reliable and accurate in RNA 3D structure evaluation. Project supported by the National Science Foundation of China (Grants Nos. 11605125, 11105054, 11274124, and 11401448).

Action potentials recorded from bundles of very thin, gray matter axons in rat cerebellar slices using a grease-gap method.

PubMed

Palani, Damodharan; Pekala, Dobromila; Baginskas, Armantas; Szkudlarek, Hanna; Raastad, Morten

2012-07-15

We investigated the ability of a grease-gap method to record fast and slow changes of the membrane potential from bundles of gray matter axons. Their membrane potentials are of particular interest because these axons are different from most axons that have been investigated using intra-axonal or gap techniques. One of the main differences is that gray matter axons typically have closely spaced presynaptic specializations, called boutons or varicosities, distributed along their entire paths. In response to electrical activation of bundles of parallel fiber axons we were able to record small (128-416μV) but stable signals that we show most likely represented a fraction of the trans-membrane action potentials. A less-than 100% fraction prevents measurements of absolute values for membrane potentials, but the good signal-to-noise ratio (typically 10-16) allows detection of changes in resting membrane potential, action potentials and their after-potentials. Because very little is known about the shape of action potentials and after-potentials in these axons we used several independent methods to make it likely that the grease-gap signal was of intra-axonal origin. We demonstrate the utility of the method by showing that the action potentials in cerebellar parallel fibers and hippocampal Schaffer collaterals had a slowly decaying, depolarized after-potential. The method is ideal for pharmacological tests, which we demonstrate by showing that the slow after-potential was sensitive to 4-AP, and that the membrane potential was reduced by 200μM Ba(2+). Copyright © 2012 Elsevier B.V. All rights reserved.

A joint sparse representation-based method for double-trial evoked potentials estimation.

PubMed

Yu, Nannan; Liu, Haikuan; Wang, Xiaoyan; Lu, Hanbing

2013-12-01

In this paper, we present a novel approach to solving an evoked potentials estimating problem. Generally, the evoked potentials in two consecutive trials obtained by repeated identical stimuli of the nerves are extremely similar. In order to trace evoked potentials, we propose a joint sparse representation-based double-trial evoked potentials estimation method, taking full advantage of this similarity. The estimation process is performed in three stages: first, according to the similarity of evoked potentials and the randomness of a spontaneous electroencephalogram, the two consecutive observations of evoked potentials are considered as superpositions of the common component and the unique components; second, making use of their characteristics, the two sparse dictionaries are constructed; and finally, we apply the joint sparse representation method in order to extract the common component of double-trial observations, instead of the evoked potential in each trial. A series of experiments carried out on simulated and human test responses confirmed the superior performance of our method. © 2013 Elsevier Ltd. Published by Elsevier Ltd. All rights reserved.

Advances in visual representation of molecular potentials.

PubMed

Du, Qi-Shi; Huang, Ri-Bo; Chou, Kuo-Chen

2010-06-01

The recent advances in visual representations of molecular properties in 3D space are summarized, and their applications in molecular modeling study and rational drug design are introduced. The visual representation methods provide us with detailed insights into protein-ligand interactions, and hence can play a major role in elucidating the structure or reactivity of a biomolecular system. Three newly developed computation and visualization methods for studying the physical and chemical properties of molecules are introduced, including their electrostatic potential, lipophilicity potential and excess chemical potential. The newest application examples of visual representations in structure-based rational drug are presented. The 3D electrostatic potentials, calculated using the empirical method (EM-ESP), in which the classical Coulomb equation and traditional atomic partial changes are discarded, are highly consistent with the results by the higher level quantum chemical method. The 3D lipophilicity potentials, computed by the heuristic molecular lipophilicity potential method based on the principles of quantum mechanics and statistical mechanics, are more accurate and reliable than those by using the traditional empirical methods. The 3D excess chemical potentials, derived by the reference interaction site model-hypernetted chain theory, provide a new tool for computational chemistry and molecular modeling. For structure-based drug design, the visual representations of molecular properties will play a significant role in practical applications. It is anticipated that the new advances in computational chemistry will stimulate the development of molecular modeling methods, further enriching the visual representation techniques for rational drug design, as well as other relevant fields in life science.

Baryon interactions in lattice QCD: the direct method vs. the HAL QCD potential method

NASA Astrophysics Data System (ADS)

Iritani, T.; HAL QCD Collaboration

We make a detailed comparison between the direct method and the HAL QCD potential method for the baryon-baryon interactions, taking the $\\Xi\\Xi$ system at $m_\\pi= 0.51$ GeV in 2+1 flavor QCD and using both smeared and wall quark sources. The energy shift $\\Delta E_\\mathrm{eff}(t)$ in the direct method shows the strong dependence on the choice of quark source operators, which means that the results with either (or both) source are false. The time-dependent HAL QCD method, on the other hand, gives the quark source independent $\\Xi\\Xi$ potential, thanks to the derivative expansion of the potential, which absorbs the source dependence to the next leading order correction. The HAL QCD potential predicts the absence of the bound state in the $\\Xi\\Xi$($^1$S$_0$) channel at $m_\\pi= 0.51$ GeV, which is also confirmed by the volume dependence of finite volume energy from the potential. We also demonstrate that the origin of the fake plateau in the effective energy shift $\\Delta E_\\mathrm{eff}(t)$ at $t \\sim 1$ fm can be clarified by a few low-lying eigenfunctions and eigenvalues on the finite volume derived from the HAL QCD potential, which implies that the ground state saturation of $\\Xi\\Xi$($^1$S$_0$) requires $t \\sim 10$ fm in the direct method for the smeared source on $(4.3 \\ \\mathrm{fm})^3$ lattice, while the HAL QCD method does not suffer from such a problem.

Computing wave functions in multichannel collisions with non-local potentials using the R-matrix method

NASA Astrophysics Data System (ADS)

Bonitati, Joey; Slimmer, Ben; Li, Weichuan; Potel, Gregory; Nunes, Filomena

2017-09-01

The calculable form of the R-matrix method has been previously shown to be a useful tool in approximately solving the Schrodinger equation in nuclear scattering problems. We use this technique combined with the Gauss quadrature for the Lagrange-mesh method to efficiently solve for the wave functions of projectile nuclei in low energy collisions (1-100 MeV) involving an arbitrary number of channels. We include the local Woods-Saxon potential, the non-local potential of Perey and Buck, a Coulomb potential, and a coupling potential to computationally solve for the wave function of two nuclei at short distances. Object oriented programming is used to increase modularity, and parallel programming techniques are introduced to reduce computation time. We conclude that the R-matrix method is an effective method to predict the wave functions of nuclei in scattering problems involving both multiple channels and non-local potentials. Michigan State University iCER ACRES REU.

Robust determination of the chemical potential in the pole expansion and selected inversion method for solving Kohn-Sham density functional theory

NASA Astrophysics Data System (ADS)

Jia, Weile; Lin, Lin

2017-10-01

Fermi operator expansion (FOE) methods are powerful alternatives to diagonalization type methods for solving Kohn-Sham density functional theory (KSDFT). One example is the pole expansion and selected inversion (PEXSI) method, which approximates the Fermi operator by rational matrix functions and reduces the computational complexity to at most quadratic scaling for solving KSDFT. Unlike diagonalization type methods, the chemical potential often cannot be directly read off from the result of a single step of evaluation of the Fermi operator. Hence multiple evaluations are needed to be sequentially performed to compute the chemical potential to ensure the correct number of electrons within a given tolerance. This hinders the performance of FOE methods in practice. In this paper, we develop an efficient and robust strategy to determine the chemical potential in the context of the PEXSI method. The main idea of the new method is not to find the exact chemical potential at each self-consistent-field (SCF) iteration but to dynamically and rigorously update the upper and lower bounds for the true chemical potential, so that the chemical potential reaches its convergence along the SCF iteration. Instead of evaluating the Fermi operator for multiple times sequentially, our method uses a two-level strategy that evaluates the Fermi operators in parallel. In the regime of full parallelization, the wall clock time of each SCF iteration is always close to the time for one single evaluation of the Fermi operator, even when the initial guess is far away from the converged solution. We demonstrate the effectiveness of the new method using examples with metallic and insulating characters, as well as results from ab initio molecular dynamics.

Robust determination of the chemical potential in the pole expansion and selected inversion method for solving Kohn-Sham density functional theory.

PubMed

Jia, Weile; Lin, Lin

2017-10-14

Fermi operator expansion (FOE) methods are powerful alternatives to diagonalization type methods for solving Kohn-Sham density functional theory (KSDFT). One example is the pole expansion and selected inversion (PEXSI) method, which approximates the Fermi operator by rational matrix functions and reduces the computational complexity to at most quadratic scaling for solving KSDFT. Unlike diagonalization type methods, the chemical potential often cannot be directly read off from the result of a single step of evaluation of the Fermi operator. Hence multiple evaluations are needed to be sequentially performed to compute the chemical potential to ensure the correct number of electrons within a given tolerance. This hinders the performance of FOE methods in practice. In this paper, we develop an efficient and robust strategy to determine the chemical potential in the context of the PEXSI method. The main idea of the new method is not to find the exact chemical potential at each self-consistent-field (SCF) iteration but to dynamically and rigorously update the upper and lower bounds for the true chemical potential, so that the chemical potential reaches its convergence along the SCF iteration. Instead of evaluating the Fermi operator for multiple times sequentially, our method uses a two-level strategy that evaluates the Fermi operators in parallel. In the regime of full parallelization, the wall clock time of each SCF iteration is always close to the time for one single evaluation of the Fermi operator, even when the initial guess is far away from the converged solution. We demonstrate the effectiveness of the new method using examples with metallic and insulating characters, as well as results from ab initio molecular dynamics.

Electrical Methods: Self-Potential (SP) Method

EPA Pesticide Factsheets

Various potentials are produced in native ground or within the subsurface altered by our actions. Natural potentials occur about dissimilar materials, near varying concentrations of electrolytic solutions, and due to the flow of fluids.

Eigenenergies of a Relativistic Particle in an Infinite Range Linear Potential Using WKB Method

ERIC Educational Resources Information Center

Shivalingaswamy, T.; Kagali, B. A.

2011-01-01

Energy eigenvalues for a non-relativistic particle in a linear potential well are available. In this paper we obtain the eigenenergies for a relativistic spin less particle in a similar potential using an extension of the well-known WKB method treating the potential as the time component of a four-vector potential. Since genuine bound states do…

A Laboratory Experiment to Measure the Built-In Potential of a P-N Junction by a Photosaturation Method

ERIC Educational Resources Information Center

Ikram, I. Mohamed; Rabinal, M. K.; Mulimani, B. G.

2009-01-01

Here, we propose a simple method for measuring the built-in potential and its temperature dependence of a photodiode by a photosaturation technique. The experimental design facilitates both current-voltage and null voltage measurements as a function of white light intensity. This method gives the built-in potential directly; as a result its…

Improving Cardiac Action Potential Measurements: 2D and 3D Cell Culture.

PubMed

Daily, Neil J; Yin, Yue; Kemanli, Pinar; Ip, Brian; Wakatsuki, Tetsuro

2015-11-01

Progress in the development of assays for measuring cardiac action potential is crucial for the discovery of drugs for treating cardiac disease and assessing cardiotoxicity. Recently, high-throughput methods for assessing action potential using induced pluripotent stem cell (iPSC) derived cardiomyocytes in both two-dimensional monolayer cultures and three-dimensional tissues have been developed. We describe an improved method for assessing cardiac action potential using an ultra-fast cost-effective plate reader with commercially available dyes. Our methods improve dramatically the detection of the fluorescence signal from these dyes and make way for the development of more high-throughput methods for cardiac drug discovery and cardiotoxicity.

Rapid and Automated Analytical Methods for Redox Species Based on Potentiometric Flow Injection Analysis Using Potential Buffers

PubMed Central

Ohura, Hiroki; Imato, Toshihiko

2011-01-01

Two analytical methods, which prove the utility of a potentiometric flow injection technique for determining various redox species, based on the use of some redox potential buffers, are reviewed. The first is a potentiometric flow injection method in which a redox couple such as Fe(III)-Fe(II), Fe(CN)6 3−-Fe(CN)(CN)6 4−, and bromide-bromine and a redox electrode or a combined platinum-bromide ion selective electrode are used. The analytical principle and advantages of the method are discussed, and several examples of its application are reported. Another example is a highly sensitive potentiometric flow injection method, in which a large transient potential change due to bromine or chlorine as an intermediate, generated during the reaction of the oxidative species with an Fe(III)-Fe(II) potential buffer containing bromide or chloride, is utilized. The analytical principle and details of the proposed method are described, and examples of several applications are described. The determination of trace amounts of hydrazine, based on the detection of a transient change in potential caused by the reaction with a Ce(IV)-Ce(III) potential buffer, is also described. PMID:21584280

Approximate Quantum Dynamics using Ab Initio Classical Separable Potentials: Spectroscopic Applications.

PubMed

Hirshberg, Barak; Sagiv, Lior; Gerber, R Benny

2017-03-14

Algorithms for quantum molecular dynamics simulations that directly use ab initio methods have many potential applications. In this article, the ab initio classical separable potentials (AICSP) method is proposed as the basis for approximate algorithms of this type. The AICSP method assumes separability of the total time-dependent wave function of the nuclei and employs mean-field potentials that govern the dynamics of each degree of freedom. In the proposed approach, the mean-field potentials are determined by classical ab initio molecular dynamics simulations. The nuclear wave function can thus be propagated in time using the effective potentials generated "on the fly". As a test of the method for realistic systems, calculations of the stationary anharmonic frequencies of hydrogen stretching modes were carried out for several polyatomic systems, including three amino acids and the guanine-cytosine pair of nucleobases. Good agreement with experiments was found. The method scales very favorably with the number of vibrational modes and should be applicable for very large molecules, e.g., peptides. The method should also be applicable for properties such as vibrational line widths and line shapes. Work in these directions is underway.

Comparison of different static methods for assessment of AMD generation potential in mining waste dumps in the Muteh Gold Mines, Iran.

PubMed

Mohammadi, Zohreh; Modabberi, Soroush; Jafari, Mohammad Reza; Ajayebi, Kimia Sadat

2015-06-01

Acid mine drainage (AMD) gives rise to several problems in sulfide-bearing mineral deposits whether in an ore body or in the mining wastes and tailings. Hence, several methods and parameters have been proposed to evaluate the acid-producing and acid-neutralizing potential of a material. This research compares common static methods for evaluation of acid-production potential of mining wastes in the Muteh gold mines by using 62 samples taken from six waste dumps around Senjedeh and Chah-Khatoun mines. According to a detailed mineralogical study, the waste materials are composed of mica-schist and quartz veins with a high amount of pyrite and are supposed to be susceptible to acid production, and upon a rainfall, they release acid drainage. All parameters introduced in different methods were calculated and compared in this research in order to predict the acid-generating and neutralization potential, including APP, NNP, MPA, NPR, and NAGpH. Based on the analytical results and calculation of different parameters, all methods are in a general consensus that DWS-02 and DWS-03 waste dumps are acid-forming which is clearly attributed to high content of pyrite in samples. DWS-04 is considered as non-acid forming in all methods except method 8 which is uncertain about its acid-forming potential and method 7 which considers a low potential for it. DWC-01 is acid-forming based on all methods except 8, 9, 10, and 11 which are also uncertain about its potential. The methods used are not reached to a compromise on DWS-01 and DWC-02 waste dumps. It is supposed that method 7 gives the conservationist results in all cases. Method 8 is unable to decide on some cases. It is recommended to use and rely on results provided by methods 1, 2, 3, and 12 for taking decisions for further studies. Therefore, according to the static tests used, the aforementioned criteria in selected methods can be used with much confidence as a rule of thumb estimation.

Single-scale renormalisation group improvement of multi-scale effective potentials

NASA Astrophysics Data System (ADS)

Chataignier, Leonardo; Prokopec, Tomislav; Schmidt, Michael G.; Świeżewska, Bogumiła

2018-03-01

We present a new method for renormalisation group improvement of the effective potential of a quantum field theory with an arbitrary number of scalar fields. The method amounts to solving the renormalisation group equation for the effective potential with the boundary conditions chosen on the hypersurface where quantum corrections vanish. This hypersurface is defined through a suitable choice of a field-dependent value for the renormalisation scale. The method can be applied to any order in perturbation theory and it is a generalisation of the standard procedure valid for the one-field case. In our method, however, the choice of the renormalisation scale does not eliminate individual logarithmic terms but rather the entire loop corrections to the effective potential. It allows us to evaluate the improved effective potential for arbitrary values of the scalar fields using the tree-level potential with running coupling constants as long as they remain perturbative. This opens the possibility of studying various applications which require an analysis of multi-field effective potentials across different energy scales. In particular, the issue of stability of the scalar potential can be easily studied beyond tree level.

Recursion-transform method and potential formulae of the m × n cobweb and fan networks

NASA Astrophysics Data System (ADS)

Tan, Zhi-Zhong

2017-08-01

In this paper, we made a new breakthrough, which proposes a new Recursion-Transform (RT) method with potential parameters to evaluate the nodal potential in arbitrary resistor networks. For the first time, we found the exact potential formulae of arbitrary m× n cobweb and fan networks by the RT method, and the potential formulae of infinite and semi-infinite networks are derived. As applications, a series of interesting corollaries of potential formulae are given by using the general formula, the equivalent resistance formula is deduced by using the potential formula, and we find a new trigonometric identity by comparing two equivalence results with different forms. Project supported by the Natural Science Foundation of Jiangsu Province, China (Grant No. BK20161278).

The imagework method in health and social science research.

PubMed

Edgar, I R

1999-03-01

Existing alongside the traditional forms of qualitative social science research, there is a set of potential research methods that derive from experiential groupwork and the humanistic human potential movement and are only slightly used by researchers. Social science research has barely begun to use these powerful strategies that were developed originally for personal and group change but that are potentially applicable to the research domain. This article will locate these methods within the qualitative research domain and propose a novel view of their value. The study of the actual and potential use of one of these methods, imagework, will be the particular focus of this article. References to the use of artwork, sculpting, psychodrama, gestalt, and dreamwork will also be made. The hypothesis underpinning the author's approach is that experiential research methods such as imagework can elicit implicit knowledge and self-identifies of respondents in a way that other methods cannot.

New methods in the Newtonian potential theory. I - The representation of the potential energy of homogeneous gravitating bodies by converging bodies

NASA Astrophysics Data System (ADS)

Kondrat'ev, B. P.

1993-06-01

A method is developed for the representation of the potential energy of homogeneous gravitating, as well as electrically charged, bodies in the form of special series. These series contain members consisting of products of the corresponding coefficients appearing in the expansion of external and internal Newtonian potentials in Legendre polynomial series. Several versions of the representation of potential energy through these series are possible. A formula which expresses potential energy not as a volume integral, as is the convention, but as an integral over the body surface is derived. The method is tested for the particular cases of sphere and ellipsoid, and the convergence of the found series is shown.

A method to assess the potential effects of air pollution mitigation on healthcare costs.

PubMed

Sætterstrøm, Bjørn; Kruse, Marie; Brønnum-Hansen, Henrik; Bønløkke, Jakob Hjort; Flachs, Esben Meulengracht; Sørensen, Jan

2012-01-01

The aim of this study was to develop a method to assess the potential effects of air pollution mitigation on healthcare costs and to apply this method to assess the potential savings related to a reduction in fine particle matter in Denmark. The effects of air pollution on health were used to identify "exposed" individuals (i.e., cases). Coronary heart disease, stroke, chronic obstructive pulmonary disease, and lung cancer were considered to be associated with air pollution. We used propensity score matching, two-part estimation, and Lin's method to estimate healthcare costs. Subsequently, we multiplied the number of saved cases due to mitigation with the healthcare costs to arrive to an expression for healthcare cost savings. The potential cost saving in the healthcare system arising from a modelled reduction in air pollution was estimated at €0.1-2.6 million per 100,000 inhabitants for the four diseases. We have illustrated an application of a method to assess the potential changes in healthcare costs due to a reduction in air pollution. The method relies on a large volume of administrative data and combines a number of established methods for epidemiological analysis.

Reconstructing free-energy landscapes for nonequilibrium periodic potentials

NASA Astrophysics Data System (ADS)

López-Alamilla, N. J.; Jack, Michael W.; Challis, K. J.

2018-03-01

We present a method for reconstructing the free-energy landscape of overdamped Brownian motion on a tilted periodic potential. Our approach exploits the periodicity of the system by using the k -space form of the Smoluchowski equation and we employ an iterative approach to determine the nonequilibrium tilt. We reconstruct landscapes for a number of example potentials to show the applicability of the method to both deep and shallow wells and near-to- and far-from-equilibrium regimes. The method converges logarithmically with the number of Fourier terms in the potential.

On numerical solution of the Schrödinger equation: the shooting method revisited

NASA Astrophysics Data System (ADS)

Indjin, D.; Todorović, G.; Milanović, V.; Ikonić, Z.

1995-09-01

An alternative formulation of the "shooting" method for a numerical solution of the Schrödinger equation is described for cases of general asymmetric one-dimensional potential (planar geometry), and spherically symmetric potential. The method relies on matching the asymptotic wavefunctions and the potential core region wavefunctions, in course of finding bound states energies. It is demonstrated in the examples of Morse and Kratzer potentials, where a high accuracy of the calculated eigenvalues is found, together with a considerable saving of the computation time.

Programmable Potentials: Approximate N-body potentials from coarse-level logic.

PubMed

Thakur, Gunjan S; Mohr, Ryan; Mezić, Igor

2016-09-27

This paper gives a systematic method for constructing an N-body potential, approximating the true potential, that accurately captures meso-scale behavior of the chemical or biological system using pairwise potentials coming from experimental data or ab initio methods. The meso-scale behavior is translated into logic rules for the dynamics. Each pairwise potential has an associated logic function that is constructed using the logic rules, a class of elementary logic functions, and AND, OR, and NOT gates. The effect of each logic function is to turn its associated potential on and off. The N-body potential is constructed as linear combination of the pairwise potentials, where the "coefficients" of the potentials are smoothed versions of the associated logic functions. These potentials allow a potentially low-dimensional description of complex processes while still accurately capturing the relevant physics at the meso-scale. We present the proposed formalism to construct coarse-grained potential models for three examples: an inhibitor molecular system, bond breaking in chemical reactions, and DNA transcription from biology. The method can potentially be used in reverse for design of molecular processes by specifying properties of molecules that can carry them out.

Programmable Potentials: Approximate N-body potentials from coarse-level logic

NASA Astrophysics Data System (ADS)

Thakur, Gunjan S.; Mohr, Ryan; Mezić, Igor

2016-09-01

This paper gives a systematic method for constructing an N-body potential, approximating the true potential, that accurately captures meso-scale behavior of the chemical or biological system using pairwise potentials coming from experimental data or ab initio methods. The meso-scale behavior is translated into logic rules for the dynamics. Each pairwise potential has an associated logic function that is constructed using the logic rules, a class of elementary logic functions, and AND, OR, and NOT gates. The effect of each logic function is to turn its associated potential on and off. The N-body potential is constructed as linear combination of the pairwise potentials, where the “coefficients” of the potentials are smoothed versions of the associated logic functions. These potentials allow a potentially low-dimensional description of complex processes while still accurately capturing the relevant physics at the meso-scale. We present the proposed formalism to construct coarse-grained potential models for three examples: an inhibitor molecular system, bond breaking in chemical reactions, and DNA transcription from biology. The method can potentially be used in reverse for design of molecular processes by specifying properties of molecules that can carry them out.

Programmable Potentials: Approximate N-body potentials from coarse-level logic

PubMed Central

Thakur, Gunjan S.; Mohr, Ryan; Mezić, Igor

2016-01-01

This paper gives a systematic method for constructing an N-body potential, approximating the true potential, that accurately captures meso-scale behavior of the chemical or biological system using pairwise potentials coming from experimental data or ab initio methods. The meso-scale behavior is translated into logic rules for the dynamics. Each pairwise potential has an associated logic function that is constructed using the logic rules, a class of elementary logic functions, and AND, OR, and NOT gates. The effect of each logic function is to turn its associated potential on and off. The N-body potential is constructed as linear combination of the pairwise potentials, where the “coefficients” of the potentials are smoothed versions of the associated logic functions. These potentials allow a potentially low-dimensional description of complex processes while still accurately capturing the relevant physics at the meso-scale. We present the proposed formalism to construct coarse-grained potential models for three examples: an inhibitor molecular system, bond breaking in chemical reactions, and DNA transcription from biology. The method can potentially be used in reverse for design of molecular processes by specifying properties of molecules that can carry them out. PMID:27671683

Dual stage potential field method for robotic path planning

NASA Astrophysics Data System (ADS)

Singh, Pradyumna Kumar; Parida, Pramod Kumar

2018-04-01

Path planning for autonomous mobile robots are the root for all autonomous mobile systems. Various methods are used for optimization of path to be followed by the autonomous mobile robots. Artificial potential field based path planning method is one of the most used methods for the researchers. Various algorithms have been proposed using the potential field approach. But in most of the common problems are encounters while heading towards the goal or target. i.e. local minima problem, zero potential regions problem, complex shaped obstacles problem, target near obstacle problem. In this paper we provide a new algorithm in which two types of potential functions are used one after another. The former one is to use to get the probable points and later one for getting the optimum path. In this algorithm we consider only the static obstacle and goal.

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

Zhang, Zhiqiang; Department of Materials Science and Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706; Geng, Dalong

A simple and effective decoupled finite element analysis method was developed for simulating both the piezoelectric and flexoelectric effects of zinc oxide (ZnO) and barium titanate (BTO) nanowires (NWs). The piezoelectric potential distribution on a ZnO NW was calculated under three deformation conditions (cantilever, three-point, and four-point bending) and compared to the conventional fully coupled method. The discrepancies of the electric potential maximums from these two methods were found very small, validating the accuracy and effectiveness of the decoupled method. Both ZnO and BTO NWs yielded very similar potential distributions. Comparing the potential distributions induced by the piezoelectric and flexoelectricmore » effects, we identified that the middle segment of a four-point bending NW beam is the ideal place for measuring the flexoelectric coefficient, because the uniform parallel plate capacitor-like potential distribution in this region is exclusively induced by the flexoelectric effect. This decoupled method could provide a valuable guideline for experimental measurements of the piezoelectric effects and flexoelectric effects in the nanometer scale.« less

The effective local potential method: Implementation for molecules and relation to approximate optimized effective potential techniques

NASA Astrophysics Data System (ADS)

Izmaylov, Artur F.; Staroverov, Viktor N.; Scuseria, Gustavo E.; Davidson, Ernest R.; Stoltz, Gabriel; Cancès, Eric

2007-02-01

We have recently formulated a new approach, named the effective local potential (ELP) method, for calculating local exchange-correlation potentials for orbital-dependent functionals based on minimizing the variance of the difference between a given nonlocal potential and its desired local counterpart [V. N. Staroverov et al., J. Chem. Phys. 125, 081104 (2006)]. Here we show that under a mildly simplifying assumption of frozen molecular orbitals, the equation defining the ELP has a unique analytic solution which is identical with the expression arising in the localized Hartree-Fock (LHF) and common energy denominator approximations (CEDA) to the optimized effective potential. The ELP procedure differs from the CEDA and LHF in that it yields the target potential as an expansion in auxiliary basis functions. We report extensive calculations of atomic and molecular properties using the frozen-orbital ELP method and its iterative generalization to prove that ELP results agree with the corresponding LHF and CEDA values, as they should. Finally, we make the case for extending the iterative frozen-orbital ELP method to full orbital relaxation.

The Calculation of Potential Energy Curves of Diatomic Molecules: The RKR Method.

ERIC Educational Resources Information Center

Castano, F.; And Others

1983-01-01

The RKR method for determining accurate potential energy curves is described. Advantages of using the method (compared to Morse procedure) and a TRS-80 computer program which calculates the classical turning points by an RKR method are also described. The computer program is available from the author upon request. (Author/JN)

Geothermal Potential Based on Physical Characteristics of the Region (Case Study: Mount Karang, Pandeglang Regency and Banten Province)

NASA Astrophysics Data System (ADS)

Russel, Fhillipo; Damayanti, Astrid; Pin, Tjiong Giok

2018-02-01

This research is about geothermal potential of Mount Karang, Banten Province which is based on the characteristics of the region. This research method used is geochemistry sample of hot springs and integrated with GIS method for spatial of geothermal potential. Based on the geothermal potential, Mount Karang is divided into three regions, ie high potential, normal potential, and low potential. The high geothermal potential region covers an area of 24.16 Km2 and which there are Cisolong and Banjar 2 hot springs. The normal potential covers Kawah hot spring. Index of the fault of Mount Karang region is one of the significant physical characteristics to determine geothermal potential.

Exploring a potential energy surface by machine learning for characterizing atomic transport

NASA Astrophysics Data System (ADS)

Kanamori, Kenta; Toyoura, Kazuaki; Honda, Junya; Hattori, Kazuki; Seko, Atsuto; Karasuyama, Masayuki; Shitara, Kazuki; Shiga, Motoki; Kuwabara, Akihide; Takeuchi, Ichiro

2018-03-01

We propose a machine-learning method for evaluating the potential barrier governing atomic transport based on the preferential selection of dominant points for atomic transport. The proposed method generates numerous random samples of the entire potential energy surface (PES) from a probabilistic Gaussian process model of the PES, which enables defining the likelihood of the dominant points. The robustness and efficiency of the method are demonstrated on a dozen model cases for proton diffusion in oxides, in comparison with a conventional nudge elastic band method.

An assessment of two methods for identifying undocumented levees using remotely sensed data

USGS Publications Warehouse

Czuba, Christiana R.; Williams, Byron K.; Westman, Jack; LeClaire, Keith

2015-01-01

Many undocumented and commonly unmaintained levees exist in the landscape complicating flood forecasting, risk management, and emergency response. This report describes a pilot study completed by the U.S. Geological Survey in cooperation with the U.S. Army Corps of Engineers to assess two methods to identify undocumented levees by using remotely sensed, high-resolution topographic data. For the first method, the U.S. Army Corps of Engineers examined hillshades computed from a digital elevation model that was derived from light detection and ranging (lidar) to visually identify potential levees and then used detailed site visits to assess the validity of the identifications. For the second method, the U.S. Geological Survey applied a wavelet transform to a lidar-derived digital elevation model to identify potential levees. The hillshade method was applied to Delano, Minnesota, and the wavelet-transform method was applied to Delano and Springfield, Minnesota. Both methods were successful in identifying levees but also identified other features that required interpretation to differentiate from levees such as constructed barriers, high banks, and bluffs. Both methods are complementary to each other, and a potential conjunctive method for testing in the future includes (1) use of the wavelet-transform method to rapidly identify slope-break features in high-resolution topographic data, (2) further examination of topographic data using hillshades and aerial photographs to classify features and map potential levees, and (3) a verification check of each identified potential levee with local officials and field visits.

FINITE EXPANSION METHOD FOR THE CALCULATION AND INTERPRETATION OF MOLECULAR ELECTROSTATIC POTENTIALS

EPA Science Inventory

Because it is useful to have the molecular electrostatic potential as an element in a complex scheme to assess the toxicity of large molecules, efficient and reliable methods are needed for the calculation and characterization of these potentials. A multicenter multipole expansio...

Generalized alternating stimulation: a novel method to reduce stimulus artifact in electrically evoked compound action potentials.

PubMed

Alvarez, Isaac; de la Torre, Angel; Sainz, Manuel; Roldan, Cristina; Schoesser, Hansjoerg; Spitzer, Philipp

2007-09-15

Stimulus artifact is one of the main limitations when considering electrically evoked compound action potential for clinical applications. Alternating stimulation (average of recordings obtained with anodic-cathodic and cathodic-anodic bipolar stimulation pulses) is an effective method to reduce stimulus artifact when evoked potentials are recorded. In this paper we extend the concept of alternating stimulation by combining anodic-cathodic and cathodic-anodic recordings with a weight in general different to 0.5. We also provide an automatic method to obtain an estimation of the optimal weights. Comparison with conventional alternating, triphasic stimulation and masker-probe paradigm shows that the generalized alternating method improves the quality of electrically evoked compound action potential responses.

Analysis on Potential of Electric Energy Market based on Large Industrial Consumer

NASA Astrophysics Data System (ADS)

Lin, Jingyi; Zhu, Xinzhi; Yang, Shuo; Xia, Huaijian; Yang, Di; Li, Hao; Lin, Haiying

2018-01-01

The implementation of electric energy substitution by enterprises plays an important role in promoting the development of energy conservation and emission reduction in china. In order to explore alternative energy potential of industrial enterprises, to simulate and analyze the process of industrial enterprises, identify high energy consumption process and equipment, give priority to alternative energy technologies, and determine the enterprise electric energy substitution potential predictive value, this paper constructs the evaluation model of the influence factors of the electric energy substitution potential of industrial enterprises, and uses the combined weight method to determine the weight value of the evaluation factors to calculate the target value of the electric energy substitution potential. Taking the iron and steel industry as an example, this method is used to excavate the potential. The results show that the method can effectively tap the potential of the electric power industry

Relativistic extension of the Kay-Moses method for constructing transparent potentials in quantum mechanics

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

Toyama, F.M.; Nogami, Y.; Zhao, Z.

1993-02-01

For the Dirac equation in one space dimension with a potential of the Lorentz scalar type, we present a complete solution for the problem of constructing a transparent potential. This is a relativistic extension of the Kay-Moses method which was developed for the nonrelativistic Schroedinger equation. There is an infinite family of transparent potentials. The potentials are all related to solutions of a class of coupled, nonlinear Dirac equations. In addition, it is argued that an admixture of a Lorentz vector component in the potential impairs perfect transparency.

A Comparison between Survey and Verbal Choice Methods of Identifying Potential Reinforcers among Employees

ERIC Educational Resources Information Center

Wilder, David A; Therrien, Kelly; Wine, Byron

2006-01-01

Two methods of assessing preference for stimuli (i.e., potential reinforcers) were compared for adult administrative assistant employees. During Phase 1, a survey method and a verbal choice method of assessing preference for 6 stimuli were administered. During Phase 2, a coupon system was used to determine which categories of stimuli actually…

Electrochemical nitridation of metal surfaces

DOEpatents

Wang, Heli; Turner, John A.

2015-06-30

Electrochemical nitridation of metals and the produced metals are disclosed. An exemplary method of electrochemical nitridation of metals comprises providing an electrochemical solution at low temperature. The method also comprises providing a three-electrode potentiostat system. The method also comprises stabilizing the three-electrode potentiostat system at open circuit potential. The method also comprises applying a cathodic potential to a metal.

Full-Potential Modeling of Blade-Vortex Interactions. Degree awarded by George Washington Univ., Feb. 1987

NASA Technical Reports Server (NTRS)

Jones, Henry E.

1997-01-01

A study of the full-potential modeling of a blade-vortex interaction was made. A primary goal of this study was to investigate the effectiveness of the various methods of modeling the vortex. The model problem restricts the interaction to that of an infinite wing with an infinite line vortex moving parallel to its leading edge. This problem provides a convenient testing ground for the various methods of modeling the vortex while retaining the essential physics of the full three-dimensional interaction. A full-potential algorithm specifically tailored to solve the blade-vortex interaction (BVI) was developed to solve this problem. The basic algorithm was modified to include the effect of a vortex passing near the airfoil. Four different methods of modeling the vortex were used: (1) the angle-of-attack method, (2) the lifting-surface method, (3) the branch-cut method, and (4) the split-potential method. A side-by-side comparison of the four models was conducted. These comparisons included comparing generated velocity fields, a subcritical interaction, and a critical interaction. The subcritical and critical interactions are compared with experimentally generated results. The split-potential model was used to make a survey of some of the more critical parameters which affect the BVI.

[The modified method registration of kinesthetic evoked potentials and its application for research of proprioceptive sensitivity disorders at spondylogenic cervical myelopathy].

PubMed

Gordeev, S A; Voronin, S G

2016-01-01

To analyze the efficacy of modified (passive radiocarpal articulation flexion/extension) and «standard» (passive radiocarpal articulation flexion) methods of kinesthetic evoked potentials for proprioceptive sensitivity assessment in healthy subjects and patients with spondylotic cervical myelopathy. The study included 14 healthy subjects (4 women and 10 men, mean age 54.1±10.5 years) and 8 patients (2 women and 6 men, mean age 55.8±10.9 years) with spondylotic cervical myelopathy. Muscle-joint sensation was examined during the clinical study. A modified method of kinesthetic evoked potentials was developed. This method differed from the "standard" one by the organization of a cycle including several passive movements,where each new movement differed from the preceding one by the direction. The modified method of kinesthetic evoked potentials ensures more reliable kinesthetic sensitivity assessment due to movement variability. Asignificant increaseof the latent periods of the early components of the response was found in patients compared to healthy subjects. The modified method of kinesthetic evoked potentials can be used for objective diagnosis of proprioceptive sensitivity disorders in patients with spondylotic cervical myelopathy.

Rapid detection of Listeria monocytogenes in raw milk and soft cheese by a redox potential measurement based method combined with real-time PCR.

PubMed

Erdősi, Orsolya; Szakmár, Katalin; Reichart, Olivér; Szili, Zsuzsanna; László, Noémi; Székely Körmöczy, Péter; Laczay, Péter

2014-09-01

The incidence of outbreaks of foodborne listeriosis has indicated the need for a reliable and rapid detection of the microbe in different foodstuffs. A method combining redox potential measurement and real-time polymerase chain reaction (PCR) was developed to detect Listeria monocytogenes in artificially contaminated raw milk and soft cheese. Food samples of 25 g or 25 ml were homogenised in 225 ml of Listeria Enrichment Broth (LEB) with Oxford supplement, and the redox potential measurement technique was applied. For Listeria species the measuring time was maximum 34 h. The absence of L. monocytogenes could reliably be proven by the redox potential measurement method, but Listeria innocua and Bacillus subtilis could not be differentiated from L. monocytogenes on the basis of the redox curves. The presence of L. monocytogenes had to be confirmed by real-time PCR. The combination of these two methods proved to detect < 10 cfu/g of L. monocytogenes in a cost- and time-effective manner. This method can potentially be used as an alternative to the standard nutrient method for the rapid detection of L. monocytogenes in food.

40 CFR 63.1046 - Test methods and procedures.

Code of Federal Regulations, 2013 CFR

2013-07-01

... Method 21 of 40 CFR part 60, appendix A. Each potential leak interface (i.e., a location where organic vapor leakage could occur) on the cover and associated closure devices shall be checked. Potential leak... 60, appendix A. (7) Each potential leak interface shall be checked by traversing the instrument probe...

40 CFR 63.1046 - Test methods and procedures.

Code of Federal Regulations, 2011 CFR

2011-07-01

... Method 21 of 40 CFR part 60, appendix A. Each potential leak interface (i.e., a location where organic vapor leakage could occur) on the cover and associated closure devices shall be checked. Potential leak... 60, appendix A. (7) Each potential leak interface shall be checked by traversing the instrument probe...

40 CFR 63.1046 - Test methods and procedures.

Code of Federal Regulations, 2012 CFR

2012-07-01

... Method 21 of 40 CFR part 60, appendix A. Each potential leak interface (i.e., a location where organic vapor leakage could occur) on the cover and associated closure devices shall be checked. Potential leak... 60, appendix A. (7) Each potential leak interface shall be checked by traversing the instrument probe...

40 CFR 63.945 - Test methods and procedures.

Code of Federal Regulations, 2011 CFR

2011-07-01

..., appendix A. Each potential leak interface (i.e., a location where organic vapor leakage could occur) on the cover and associated closure devices shall be checked. Potential leak interfaces that are associated... determined according to the procedures in Method 21 of 40 CFR part 60, appendix A. (7) Each potential leak...

40 CFR 63.945 - Test methods and procedures.

Code of Federal Regulations, 2013 CFR

2013-07-01

..., appendix A. Each potential leak interface (i.e., a location where organic vapor leakage could occur) on the cover and associated closure devices shall be checked. Potential leak interfaces that are associated... determined according to the procedures in Method 21 of 40 CFR part 60, appendix A. (7) Each potential leak...

40 CFR 63.925 - Test methods and procedures.

Code of Federal Regulations, 2013 CFR

2013-07-01

.... Each potential leak interface (i.e., a location where organic vapor leakage could occur) on the cover and associated closure devices shall be checked. Potential leak interfaces that are associated with... according to the procedures in Method 21 of 40 CFR part 60, appendix A. (7) Each potential leak interface...

40 CFR 63.925 - Test methods and procedures.

Code of Federal Regulations, 2012 CFR

2012-07-01

.... Each potential leak interface (i.e., a location where organic vapor leakage could occur) on the cover and associated closure devices shall be checked. Potential leak interfaces that are associated with... according to the procedures in Method 21 of 40 CFR part 60, appendix A. (7) Each potential leak interface...

40 CFR 63.905 - Test methods and procedures.

Code of Federal Regulations, 2012 CFR

2012-07-01

.... Each potential leak interface (i.e., a location where organic vapor leakage could occur) on the cover and associated closure devices shall be checked. Potential leak interfaces that are associated with... according to the procedures in Method 21 of 40 CFR part 60, appendix A. (7) Each potential leak interface...

40 CFR 63.905 - Test methods and procedures.

Code of Federal Regulations, 2011 CFR

2011-07-01

.... Each potential leak interface (i.e., a location where organic vapor leakage could occur) on the cover and associated closure devices shall be checked. Potential leak interfaces that are associated with... according to the procedures in Method 21 of 40 CFR part 60, appendix A. (7) Each potential leak interface...

40 CFR 63.905 - Test methods and procedures.

Code of Federal Regulations, 2013 CFR

2013-07-01

.... Each potential leak interface (i.e., a location where organic vapor leakage could occur) on the cover and associated closure devices shall be checked. Potential leak interfaces that are associated with... according to the procedures in Method 21 of 40 CFR part 60, appendix A. (7) Each potential leak interface...

40 CFR 63.925 - Test methods and procedures.

Code of Federal Regulations, 2011 CFR

2011-07-01

.... Each potential leak interface (i.e., a location where organic vapor leakage could occur) on the cover and associated closure devices shall be checked. Potential leak interfaces that are associated with... according to the procedures in Method 21 of 40 CFR part 60, appendix A. (7) Each potential leak interface...

40 CFR 63.945 - Test methods and procedures.

Code of Federal Regulations, 2012 CFR

2012-07-01

..., appendix A. Each potential leak interface (i.e., a location where organic vapor leakage could occur) on the cover and associated closure devices shall be checked. Potential leak interfaces that are associated... determined according to the procedures in Method 21 of 40 CFR part 60, appendix A. (7) Each potential leak...

Constructing a multidimensional free energy surface like a spider weaving a web.

PubMed

Chen, Changjun

2017-10-15

Complete free energy surface in the collective variable space provides important information of the reaction mechanisms of the molecules. But, sufficient sampling in the collective variable space is not easy. The space expands quickly with the number of the collective variables. To solve the problem, many methods utilize artificial biasing potentials to flatten out the original free energy surface of the molecule in the simulation. Their performances are sensitive to the definitions of the biasing potentials. Fast-growing biasing potential accelerates the sampling speed but decreases the accuracy of the free energy result. Slow-growing biasing potential gives an optimized result but needs more simulation time. In this article, we propose an alternative method. It adds the biasing potential to a representative point of the molecule in the collective variable space to improve the conformational sampling. And the free energy surface is calculated from the free energy gradient in the constrained simulation, not given by the negative of the biasing potential as previous methods. So the presented method does not require the biasing potential to remove all the barriers and basins on the free energy surface exactly. Practical applications show that the method in this work is able to produce the accurate free energy surfaces for different molecules in a short time period. The free energy errors are small in the cases of various biasing potentials. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Resonances in piecewise potentials and Supersymmetric Quantum Mechanics (SUSY-QM) for the construction of optical potentials

NASA Astrophysics Data System (ADS)

Orozco Cortés, Luis Fernando; Fernández García, Nicolás

2014-05-01

A method to obtain the general solution of any constant piecewise potential is presented, this is achieved by means of the analysis of the transfer matrices in each cutoff. The resonance phenomenon together with the supersymmetric quantum mechanics technique allow us to construct a wide family of complex potentials which can be used as theoretical models for optical systems. The method is applied to the particular case for which the potential function has six cutoff points.

The Noninvasive Measurement of X-Ray Tube Potential.

NASA Astrophysics Data System (ADS)

Ranallo, Frank Nunzio

In this thesis I briefly describe the design of clinical x-ray imaging systems and also the various methods of measuring x-ray tube potential, both invasive and noninvasive. I also discuss the meaning and usage of the quantities tube potential (kV) and peak tube potential (kVp) with reference to x-ray systems used in medical imaging. I propose that there exist several quantities which describe different important aspects of the tube potential as a function of time. These quantities are measurable and can be well defined. I have developed a list of definitions of these quantities along with suggested names and symbols. I describe the development and physical principles of a superior noninvasive method of tube potential measurement along with the instrumentation used to implement this method. This thesis research resulted in the development of several commercial kVp test devices (or "kVp Meters") for which the actual measurement procedure is simple, rapid, and reliable compared to other methods, invasive or noninvasive. These kVp test devices provide measurements with a high level of accuracy and reliability over a wide range of test conditions. They provide results which are more reliable and clinically meaningful than many other, more primary and invasive methods. The errors inherent in these new kVp test devices were investigated and methods to minimize them are discussed.

Imaging Action Potential in Single Mammalian Neurons by Tracking the Accompanying Sub-Nanometer Mechanical Motion.

PubMed

Yang, Yunze; Liu, Xian-Wei; Wang, Hui; Yu, Hui; Guan, Yan; Wang, Shaopeng; Tao, Nongjian

2018-03-28

Action potentials in neurons have been studied traditionally by intracellular electrophysiological recordings and more recently by the fluorescence detection methods. Here we describe a label-free optical imaging method that can measure mechanical motion in single cells with a sub-nanometer detection limit. Using the method, we have observed sub-nanometer mechanical motion accompanying the action potential in single mammalian neurons by averaging the repeated action potential spikes. The shape and width of the transient displacement are similar to those of the electrically recorded action potential, but the amplitude varies from neuron to neuron, and from one region of a neuron to another, ranging from 0.2-0.4 nm. The work indicates that action potentials may be studied noninvasively in single mammalian neurons by label-free imaging of the accompanying sub-nanometer mechanical motion.

Novel scheme to compute chemical potentials of chain molecules on a lattice

NASA Astrophysics Data System (ADS)

Mooij, G. C. A. M.; Frenkel, D.

We present a novel method that allows efficient computation of the total number of allowed conformations of a chain molecule in a dense phase. Using this method, it is possible to estimate the chemical potential of such a chain molecule. We have tested the present method in simulations of a two-dimensional monolayer of chain molecules on a lattice (Whittington-Chapman model) and compared it with existing schemes to compute the chemical potential. We find that the present approach is two to three orders of magnitude faster than the most efficient of the existing methods.

Streaming potentials in gramicidin channels measured with ion-selective microelectrodes.

PubMed Central

Tripathi, S; Hladky, S B

1998-01-01

Streaming potentials have been measured for gramicidin channels with a new method employing ion-selective microelectrodes. It is shown that ideally ion-selective electrodes placed at the membrane surface record the true streaming potential. Using this method for ion concentrations below 100 mM, approximately seven water molecules are transported whenever a sodium, potassium, or cesium ion, passes through the channel. This new method confirms earlier measurements (Rosenberg, P.A., and A. Finkelstein. 1978. Interaction of ions and water in gramicidin A channels. J. Gen. Physiol. 72:327-340) in which the streaming potentials were calculated as the difference between electrical potentials measured in the presence of gramicidin and in the presence of the ion carriers valinomycin and nonactin. PMID:9635745

A regularization method for extrapolation of solar potential magnetic fields

NASA Technical Reports Server (NTRS)

Gary, G. A.; Musielak, Z. E.

1992-01-01

The mathematical basis of a Tikhonov regularization method for extrapolating the chromospheric-coronal magnetic field using photospheric vector magnetograms is discussed. The basic techniques show that the Cauchy initial value problem can be formulated for potential magnetic fields. The potential field analysis considers a set of linear, elliptic partial differential equations. It is found that, by introducing an appropriate smoothing of the initial data of the Cauchy potential problem, an approximate Fourier integral solution is found, and an upper bound to the error in the solution is derived. This specific regularization technique, which is a function of magnetograph measurement sensitivities, provides a method to extrapolate the potential magnetic field above an active region into the chromosphere and low corona.

Research on social communication network evolution based on topology potential distribution

NASA Astrophysics Data System (ADS)

Zhao, Dongjie; Jiang, Jian; Li, Deyi; Zhang, Haisu; Chen, Guisheng

2011-12-01

Aiming at the problem of social communication network evolution, first, topology potential is introduced to measure the local influence among nodes in networks. Second, from the perspective of topology potential distribution the method of network evolution description based on topology potential distribution is presented, which takes the artificial intelligence with uncertainty as basic theory and local influence among nodes as essentiality. Then, a social communication network is constructed by enron email dataset, the method presented is used to analyze the characteristic of the social communication network evolution and some useful conclusions are got, implying that the method is effective, which shows that topology potential distribution can effectively describe the characteristic of sociology and detect the local changes in social communication network.

Density-to-Potential Inversions to Guide Development of Exchange-Correlation Approximations at Finite Temperature

NASA Astrophysics Data System (ADS)

Jensen, Daniel; Wasserman, Adam; Baczewski, Andrew

The construction of approximations to the exchange-correlation potential for warm dense matter (WDM) is a topic of significant recent interest. In this work, we study the inverse problem of Kohn-Sham (KS) DFT as a means of guiding functional design at zero temperature and in WDM. Whereas the forward problem solves the KS equations to produce a density from a specified exchange-correlation potential, the inverse problem seeks to construct the exchange-correlation potential from specified densities. These two problems require different computational methods and convergence criteria despite sharing the same mathematical equations. We present two new inversion methods based on constrained variational and PDE-constrained optimization methods. We adapt these methods to finite temperature calculations to reveal the exchange-correlation potential's temperature dependence in WDM-relevant conditions. The different inversion methods presented are applied to both non-interacting and interacting model systems for comparison. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Security Administration under contract DE-AC04-94.

Development of an interatomic potential for the simulation of defects, plasticity, and phase transformations in titanium

DOE PAGES

Mendelev, M. I.; Underwood, T. L.; Ackland, G. J.

2016-10-17

New interatomic potentials describing defects, plasticity, and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine it. We apply a molecular dynamics method based on determination of the melting temperature of competing solid phases, and Gibbs-Helmholtz integration, and a lattice-switch Monte Carlo method: these agree on the hcp-bcc transformation temperatures to within 2 K. We were able to develop embedded atom potentials which give a good fit to either low or high temperature data, but not both. The first developed potential (Ti1) reproduces the hcp-bcc transformationmore » and melting temperatures and is suitable for the simulation of phase transitions and bcc Ti. Two other potentials (Ti2 and Ti3) correctly describe defect properties and can be used to simulate plasticity or radiation damage in hcp Ti. The fact that a single embedded atom method potential cannot describe both low and high temperature phases may be attributed to neglect of electronic degrees of freedom, notably bcc has a much higher electronic entropy. As a result, a temperature-dependent potential obtained from the combination of potentials Ti1 and Ti2 may be used to simulate Ti properties at any temperature.« less

Exact exchange-correlation potentials of singlet two-electron systems

NASA Astrophysics Data System (ADS)

Ryabinkin, Ilya G.; Ospadov, Egor; Staroverov, Viktor N.

2017-10-01

We suggest a non-iterative analytic method for constructing the exchange-correlation potential, v XC ( r ) , of any singlet ground-state two-electron system. The method is based on a convenient formula for v XC ( r ) in terms of quantities determined only by the system's electronic wave function, exact or approximate, and is essentially different from the Kohn-Sham inversion technique. When applied to Gaussian-basis-set wave functions, the method yields finite-basis-set approximations to the corresponding basis-set-limit v XC ( r ) , whereas the Kohn-Sham inversion produces physically inappropriate (oscillatory and divergent) potentials. The effectiveness of the procedure is demonstrated by computing accurate exchange-correlation potentials of several two-electron systems (helium isoelectronic series, H2, H3 + ) using common ab initio methods and Gaussian basis sets.

Neural network approach for the calculation of potential coefficients in quantum mechanics

NASA Astrophysics Data System (ADS)

Ossandón, Sebastián; Reyes, Camilo; Cumsille, Patricio; Reyes, Carlos M.

2017-05-01

A numerical method based on artificial neural networks is used to solve the inverse Schrödinger equation for a multi-parameter class of potentials. First, the finite element method was used to solve repeatedly the direct problem for different parametrizations of the chosen potential function. Then, using the attainable eigenvalues as a training set of the direct radial basis neural network a map of new eigenvalues was obtained. This relationship was later inverted and refined by training an inverse radial basis neural network, allowing the calculation of the unknown parameters and therefore estimating the potential function. Three numerical examples are presented in order to prove the effectiveness of the method. The results show that the method proposed has the advantage to use less computational resources without a significant accuracy loss.

Using the Screened Coulomb Potential to Illustrate the Variational Method

ERIC Educational Resources Information Center

Zuniga, Jose; Bastida, Adolfo; Requena, Alberto

2012-01-01

The screened Coulomb potential, or Yukawa potential, is used to illustrate the application of the single and linear variational methods. The trial variational functions are expressed in terms of Slater-type functions, for which the integrals needed to carry out the variational calculations are easily evaluated in closed form. The variational…

A comparison of methods of estimating potential evapotranspiration from climatological data in arid and subhumid environments

USGS Publications Warehouse

Cruff, R.W.; Thompson, T.H.

1967-01-01

This study compared potential evapotranspiration, computed from climatological data by each of six empirical methods, with pan evaporation adjusted to equivalent lake evaporation by regional coefficients. The six methods tested were the Thornthwaite, U.S. Weather Bureau (a modification of the Permian method), Lowry-Johnson, Blaney-Criddle, Lane, and Hamon methods. The test was limited to 25 sites in the arid and subhumid parts of Arizona, California, and Nevada, where pan evaporation and concurrent climatological data were available. However, some of the sites lacked complete climatological data for the application of all six methods. Average values of adjusted pan evaporation and computed potential evapotransp4ration were compared for two periods---the calendar year and the 6-month period from May 1 through October 31. The 25 sites sampled a wide range of climatic conditions. Ten sites (group 1) were in a highly arid environment and four (group 2) were in an arid environment that was modified by extensive irrigation. The remaining 11 sites (group 3) were in a subhumid environment. Only the Weather Bureau method gave estimates of potential evapotranspiration that closely agreed with the adjusted pan evaporation at all sites where the method was used. However, lack of climatological data restricted the use of the Weather Bureau method to seven sites. Results obtained by use of the Thornthwaite, Lowry-Johnson, and Hamon methods were consistently low. Results obtained by use of the Lane method agreed with adjusted pan evaporation at the group 1 sites but were consistently high at the group 2 and 3 sites. During the analysis it became apparent that adjusted pan evaporation in an arid environment (group 1 sites) was a spurious standard for evaluating the reliability of .the methods that were tested. Group 1 data were accordingly not considered when making conclusions as ,to which of the six methods tested was best. The results of this study for group 2 and 3 data indicated that the Blaney-Criddle method, which uses climatological data that can be readily obtained or deduced, was the most practical of the six methods for estimating potential evapotranspiration. At all 15 sites in the two environments, potential evapotranspiration computed by the Blaney-Criddle method checked the adjusted pan evaporation within ?22 percent. This percentage range is generally considered to be the range of reliability for estimating lake evaporation from evaporation pans.

Validating a Coarse-Grained Potential Energy Function through Protein Loop Modelling

PubMed Central

MacDonald, James T.; Kelley, Lawrence A.; Freemont, Paul S.

2013-01-01

Coarse-grained (CG) methods for sampling protein conformational space have the potential to increase computational efficiency by reducing the degrees of freedom. The gain in computational efficiency of CG methods often comes at the expense of non-protein like local conformational features. This could cause problems when transitioning to full atom models in a hierarchical framework. Here, a CG potential energy function was validated by applying it to the problem of loop prediction. A novel method to sample the conformational space of backbone atoms was benchmarked using a standard test set consisting of 351 distinct loops. This method used a sequence-independent CG potential energy function representing the protein using -carbon positions only and sampling conformations with a Monte Carlo simulated annealing based protocol. Backbone atoms were added using a method previously described and then gradient minimised in the Rosetta force field. Despite the CG potential energy function being sequence-independent, the method performed similarly to methods that explicitly use either fragments of known protein backbones with similar sequences or residue-specific /-maps to restrict the search space. The method was also able to predict with sub-Angstrom accuracy two out of seven loops from recently solved crystal structures of proteins with low sequence and structure similarity to previously deposited structures in the PDB. The ability to sample realistic loop conformations directly from a potential energy function enables the incorporation of additional geometric restraints and the use of more advanced sampling methods in a way that is not possible to do easily with fragment replacement methods and also enable multi-scale simulations for protein design and protein structure prediction. These restraints could be derived from experimental data or could be design restraints in the case of computational protein design. C++ source code is available for download from http://www.sbg.bio.ic.ac.uk/phyre2/PD2/. PMID:23824634

Direct current electrical potential measurement of the growth of small cracks

NASA Technical Reports Server (NTRS)

Gangloff, Richard P.; Slavik, Donald C.; Piascik, Robert S.; Van Stone, Robert H.

1992-01-01

The analytical and experimental aspects of the direct-current electrical potential difference (dcEPD) method for continuous monitoring of the growth kinetics of short (50 to 500 microns) fatigue cracks are reviewed, and successful applications of the deEPD method to study fatigue crack propagation in a variety of metallic alloys exposed to various environments are described. Particular attention is given to the principle of the dcEPD method, the analytical electrical potential calibration relationships, and the experimental procedures and equipment.

Using the surface panel method to predict the steady performance of ducted propellers

NASA Astrophysics Data System (ADS)

Cai, Hao-Peng; Su, Yu-Min; Li, Xin; Shen, Hai-Long

2009-12-01

A new numerical method was developed for predicting the steady hydrodynamic performance of ducted propellers. A potential based surface panel method was applied both to the duct and the propeller, and the interaction between them was solved by an induced velocity potential iterative method. Compared with the induced velocity iterative method, the method presented can save programming and calculating time. Numerical results for a JD simplified ducted propeller series showed that the method presented is effective for predicting the steady hydrodynamic performance of ducted propellers.

Mapping potential zones for groundwater recharge and its evaluation in arid environments using a GIS approach: Case study of North Gafsa Basin (Central Tunisia)

NASA Astrophysics Data System (ADS)

Mokadem, Naziha; Boughariou, Emna; Mudarra, Matías; Ben Brahim, Fatma; Andreo, Bartolome; Hamed, Younes; Bouri, Salem

2018-05-01

With the progressive evolution of industrial sector, agricultural, urbanization, population and drinking water supply, the water demand continuously increases which necessitates the planning of groundwater recharge particularly in arid and semi-arid regions. This paper gives a comprehensive review of various recharges studies in the North Gafsa basin (South Tunisia). This latter is characterized by a natural groundwater recharge that is deeply affected by the lack of precipitations. The aim of this study is to determine the recharge potential zones and to quantify (or estimate) the rainfall recharge of the shallow aquifers. The mapping of the potential recharge zones was established in North Gafsa basin, using geological and hydrological parameters such as slope, lithology, topography and stream network. Indeed, GIS provide tools to reclassify these input layers to produce the final map of groundwater potential zones of the study area. The final output map reveals two distinct zones representing moderate and low groundwater potential recharge. Recharge estimations were based on the four methods: (1) Chloride Method, (2) ERAS Method, (3) DGRE coefficient and (4) Fersi equations. Therefore, the overall results of the different methods demonstrate that the use of the DGRE method applying on the potential zones is more validated.

The orbital PDF: general inference of the gravitational potential from steady-state tracers

NASA Astrophysics Data System (ADS)

Han, Jiaxin; Wang, Wenting; Cole, Shaun; Frenk, Carlos S.

2016-02-01

We develop two general methods to infer the gravitational potential of a system using steady-state tracers, I.e. tracers with a time-independent phase-space distribution. Combined with the phase-space continuity equation, the time independence implies a universal orbital probability density function (oPDF) dP(λ|orbit) ∝ dt, where λ is the coordinate of the particle along the orbit. The oPDF is equivalent to Jeans theorem, and is the key physical ingredient behind most dynamical modelling of steady-state tracers. In the case of a spherical potential, we develop a likelihood estimator that fits analytical potentials to the system and a non-parametric method (`phase-mark') that reconstructs the potential profile, both assuming only the oPDF. The methods involve no extra assumptions about the tracer distribution function and can be applied to tracers with any arbitrary distribution of orbits, with possible extension to non-spherical potentials. The methods are tested on Monte Carlo samples of steady-state tracers in dark matter haloes to show that they are unbiased as well as efficient. A fully documented C/PYTHON code implementing our method is freely available at a GitHub repository linked from http://icc.dur.ac.uk/data/#oPDF.

A direct potential fitting RKR method: Semiclassical vs. quantal comparisons

NASA Astrophysics Data System (ADS)

Tellinghuisen, Joel

2016-12-01

Quantal and semiclassical (SC) eigenvalues are compared for three diatomic molecular potential curves: the X state of CO, the X state of Rb2, and the A state of I2. The comparisons show higher levels of agreement than generally recognized, when the SC calculations incorporate a quantum defect correction to the vibrational quantum number, in keeping with the Kaiser modification. One particular aspect of this is better agreement between quantal and SC estimates of the zero-point vibrational energy, supporting the need for the Y00 correction in this context. The pursuit of a direct-potential-fitting (DPF) RKR method is motivated by the notion that some of the limitations of RKR potentials may be innate, from their generation by an exact inversion of approximate quantities: the vibrational energy Gυ and rotational constant Bυ from least-squares analysis of spectroscopic data. In contrast, the DPF RKR method resembles the quantal DPF methods now increasingly used to analyze diatomic spectral data, but with the eigenvalues obtained from SC phase integrals. Application of this method to the analysis of 9500 assigned lines in the I2A ← X spectrum fails to alter the quantal-SC disparities found for the A-state RKR curve from a previous analysis. On the other hand, the SC method can be much faster than the quantal method in exploratory work with different potential functions, where it is convenient to use finite-difference methods to evaluate the partial derivatives required in nonlinear fitting.

Quadratic String Method for Locating Instantons in Tunneling Splitting Calculations.

PubMed

Cvitaš, Marko T

2018-03-13

The ring-polymer instanton (RPI) method is an efficient technique for calculating approximate tunneling splittings in high-dimensional molecular systems. In the RPI method, tunneling splitting is evaluated from the properties of the minimum action path (MAP) connecting the symmetric wells, whereby the extensive sampling of the full potential energy surface of the exact quantum-dynamics methods is avoided. Nevertheless, the search for the MAP is usually the most time-consuming step in the standard numerical procedures. Recently, nudged elastic band (NEB) and string methods, originaly developed for locating minimum energy paths (MEPs), were adapted for the purpose of MAP finding with great efficiency gains [ J. Chem. Theory Comput. 2016 , 12 , 787 ]. In this work, we develop a new quadratic string method for locating instantons. The Euclidean action is minimized by propagating the initial guess (a path connecting two wells) over the quadratic potential energy surface approximated by means of updated Hessians. This allows the algorithm to take many minimization steps between the potential/gradient calls with further reductions in the computational effort, exploiting the smoothness of potential energy surface. The approach is general, as it uses Cartesian coordinates, and widely applicable, with computational effort of finding the instanton usually lower than that of determining the MEP. It can be combined with expensive potential energy surfaces or on-the-fly electronic-structure methods to explore a wide variety of molecular systems.

Transonic Flow Computations Using Nonlinear Potential Methods

NASA Technical Reports Server (NTRS)

Holst, Terry L.; Kwak, Dochan (Technical Monitor)

2000-01-01

This presentation describes the state of transonic flow simulation using nonlinear potential methods for external aerodynamic applications. The presentation begins with a review of the various potential equation forms (with emphasis on the full potential equation) and includes a discussion of pertinent mathematical characteristics and all derivation assumptions. Impact of the derivation assumptions on simulation accuracy, especially with respect to shock wave capture, is discussed. Key characteristics of all numerical algorithm types used for solving nonlinear potential equations, including steady, unsteady, space marching, and design methods, are described. Both spatial discretization and iteration scheme characteristics are examined. Numerical results for various aerodynamic applications are included throughout the presentation to highlight key discussion points. The presentation ends with concluding remarks and recommendations for future work. Overall. nonlinear potential solvers are efficient, highly developed and routinely used in the aerodynamic design environment for cruise conditions. Published by Elsevier Science Ltd. All rights reserved.

The dimension split element-free Galerkin method for three-dimensional potential problems

NASA Astrophysics Data System (ADS)

Meng, Z. J.; Cheng, H.; Ma, L. D.; Cheng, Y. M.

2018-06-01

This paper presents the dimension split element-free Galerkin (DSEFG) method for three-dimensional potential problems, and the corresponding formulae are obtained. The main idea of the DSEFG method is that a three-dimensional potential problem can be transformed into a series of two-dimensional problems. For these two-dimensional problems, the improved moving least-squares (IMLS) approximation is applied to construct the shape function, which uses an orthogonal function system with a weight function as the basis functions. The Galerkin weak form is applied to obtain a discretized system equation, and the penalty method is employed to impose the essential boundary condition. The finite difference method is selected in the splitting direction. For the purposes of demonstration, some selected numerical examples are solved using the DSEFG method. The convergence study and error analysis of the DSEFG method are presented. The numerical examples show that the DSEFG method has greater computational precision and computational efficiency than the IEFG method.

The analytical transfer matrix method for PT-symmetric complex potential

NASA Astrophysics Data System (ADS)

Naceri, Leila; Hammou, Amine B.

2017-07-01

We have extended the analytical transfer matrix (ATM) method to solve quantum mechanical bound state problems with complex PT-symmetric potentials. Our work focuses on a class of models studied by Bender and Jones, we calculate the energy eigenvalues, discuss the critical values of g and compare the results with those obtained from other methods such as exact numerical computation and WKB approximation method.

Transforming high-dimensional potential energy surfaces into sum-of-products form using Monte Carlo methods

NASA Astrophysics Data System (ADS)

Schröder, Markus; Meyer, Hans-Dieter

2017-08-01

We propose a Monte Carlo method, "Monte Carlo Potfit," for transforming high-dimensional potential energy surfaces evaluated on discrete grid points into a sum-of-products form, more precisely into a Tucker form. To this end we use a variational ansatz in which we replace numerically exact integrals with Monte Carlo integrals. This largely reduces the numerical cost by avoiding the evaluation of the potential on all grid points and allows a treatment of surfaces up to 15-18 degrees of freedom. We furthermore show that the error made with this ansatz can be controlled and vanishes in certain limits. We present calculations on the potential of HFCO to demonstrate the features of the algorithm. To demonstrate the power of the method, we transformed a 15D potential of the protonated water dimer (Zundel cation) in a sum-of-products form and calculated the ground and lowest 26 vibrationally excited states of the Zundel cation with the multi-configuration time-dependent Hartree method.

An Investigation of Applications for Thermodynamic Work Potential Methods: Working Tables and Charts for Estimation of Thermodynamic Work Potential in Equilibrium Mixtures of Jet-A and Air

NASA Technical Reports Server (NTRS)

Mavris, Dimitri; Roth, Bryce; McDonald, Rob

2002-01-01

The objective of this report is to provide a tool to facilitate the application of thermodynamic work potential methods to aircraft and engine analysis. This starts with a discussion of the theoretical background underlying these methods, which is then used to derive various equations useful for thermodynamic analysis of aircraft engines. The work potential analysis method is implemented in the form of a set of working charts and tables that can be used to graphically evaluate work potential stored in high-enthalpy gas. The range of validity for these tables is 300 to 36,000 R, pressures between between 0.01 atm and 100 atm, and fuel-air ratios from zero to stoichiometric. The derivations and charts assume mixtures of Jet-A and air as the working fluid. The thermodynamic properties presented in these charts were calculated based upon standard thermodynamic curve fits.

Representation of magnetic fields in space. [special attention to Geomagnetic fields and Magnetospheric models

NASA Technical Reports Server (NTRS)

Stern, D. P.

1976-01-01

Several mathematical methods which are available for the description of magnetic fields in space are reviewed. Examples of the application of such methods are given, with particular emphasis on work related to the geomagnetic field, and their individual properties and associated problems are described. The methods are grouped in five main classes: (1) methods based on the current density, (2) methods using the scalar magnetic potential, (3) toroidal and poloidal components of the field and spherical vector harmonics, (4) Euler potentials, and (5) local expansions of the field near a given reference point. Special attention is devoted to models of the magnetosphere, to the uniqueness of the scalar potential as derived from observed data, and to the L parameter.

Field matric potential sensor

DOEpatents

Hubbell, Joel M.; Sisson, James B.

2001-01-01

A method of determining matric potential of a sample, the method comprising placing the sample in a container, the container having an opening; and contacting the sample with a tensiometer via the opening. An apparatus for determining matric potential of a sample, the apparatus comprising a housing configured to receive a sample; a portable matric potential sensing device extending into the housing and having a porous member; and a wall closing the housing to insulate the sample and at least a portion of the matric potential sensing device including the porous member.

Studying Current-Potential Curves Using a Bipotentiometric Lodometric Back-Titration for the Determination of Ascorbic Acid in Fruits and Vegetables

ERIC Educational Resources Information Center

Verdini, Roxana A.; Lagier, Claudia M.

2004-01-01

Voltammetry principles are introduced to students by means of a bipotentiometric method to determine vitamin C in fruits and vegetables. The aim is to draw attention to voltammetric methods, particular to the study of current-potential curves, stressing the potential applicability in areas of food quality control.

77 FR 8258 - Availability of ICCVAM Evaluation Report and Recommendations on the Usefulness and Limitations of...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-02-14

... development of BG1Luc ER TA test method performance standards. ICCVAM assigned the activities a high priority... Vitro Test Methods for Detecting Potential Endocrine Disruptors. Research Triangle Park, NC: National...Final.pdf . ICCVAM. 2003a. ICCVAM Evaluation of In Vitro Test Methods For Detecting Potential Endocrine...

An induced current method for measuring zeta potential of electrolyte solution-air interface.

PubMed

Song, Yongxin; Zhao, Kai; Wang, Junsheng; Wu, Xudong; Pan, Xinxiang; Sun, Yeqing; Li, Dongqing

2014-02-15

This paper reports a novel and very simple method for measuring the zeta potential of electrolyte solution-air interface. When a measuring electrode contacts the electrolyte solution-air interface, an electrical current will be generated due to the potential difference between the electrode-air surface and the electrolyte solution-air interface. The amplitude of the measured electric signal is linearly proportional to this potential difference; and depends only on the zeta potential at the electrolyte solution-air interface, regardless of the types and concentrations of the electrolyte. A correlation between the zeta potential and the measured voltage signal is obtained based on the experimental data. Using this equation, the zeta potential of any electrolyte solution-air interface can be evaluated quickly and easily by inserting an electrode through the electrolyte solution-air interface and measuring the electrical signal amplitude. This method was verified by comparing the obtained results of NaCl, MgCl2 and CaCl2 solutions of different pH values and concentrations with the zeta potential data reported in the published journal papers. Copyright © 2013 Elsevier Inc. All rights reserved.

Phase shifts in I = 2 ππ-scattering from two lattice approaches

NASA Astrophysics Data System (ADS)

Kurth, T.; Ishii, N.; Doi, T.; Aoki, S.; Hatsuda, T.

2013-12-01

We present a lattice QCD study of the phase shift of I = 2 ππ scattering on the basis of two different approaches: the standard finite volume approach by Lüscher and the recently introduced HAL QCD potential method. Quenched QCD simulations are performed on lattices with extents N s = 16 , 24 , 32 , 48 and N t = 128 as well as lattice spacing a ~ 0 .115 fm and a pion mass of m π ~ 940 MeV. The phase shift and the scattering length are calculated in these two methods. In the potential method, the error is dominated by the systematic uncertainty associated with the violation of rotational symmetry due to finite lattice spacing. In Lüscher's approach, such systematic uncertainty is difficult to be evaluated and thus is not included in this work. A systematic uncertainty attributed to the quenched approximation, however, is not evaluated in both methods. In case of the potential method, the phase shift can be calculated for arbitrary energies below the inelastic threshold. The energy dependence of the phase shift is also obtained from Lüscher's method using different volumes and/or nonrest-frame extension of it. The results are found to agree well with the potential method.

Conductivity map from scanning tunneling potentiometry.

PubMed

Zhang, Hao; Li, Xianqi; Chen, Yunmei; Durand, Corentin; Li, An-Ping; Zhang, X-G

2016-08-01

We present a novel method for extracting two-dimensional (2D) conductivity profiles from large electrochemical potential datasets acquired by scanning tunneling potentiometry of a 2D conductor. The method consists of a data preprocessing procedure to reduce/eliminate noise and a numerical conductivity reconstruction. The preprocessing procedure employs an inverse consistent image registration method to align the forward and backward scans of the same line for each image line followed by a total variation (TV) based image restoration method to obtain a (nearly) noise-free potential from the aligned scans. The preprocessed potential is then used for numerical conductivity reconstruction, based on a TV model solved by accelerated alternating direction method of multiplier. The method is demonstrated on a measurement of the grain boundary of a monolayer graphene, yielding a nearly 10:1 ratio for the grain boundary resistivity over bulk resistivity.

Electrode Reactions Coupled with Chemical Reactions of Oxygen, Water and Acetaldehyde in an Ionic Liquid: New Approaches for Sensing Volatile Organic Compounds.

PubMed

Chi, Xiaowei; Tang, Yongan; Zeng, Xiangqun

2016-10-20

Water and oxygen are ubiquitous present in ambient conditions. This work studies the unique oxygen, trace water and a volatile organic compound (VOC) acetaldehyde redox chemistry in a hydrophobic and aprotic ionic liquid (IL), 1-butyl-1-methylpyrrolidinium bis(trifluoromethanesulfonyl)imide ([Bmpy] [NTf 2 ]) by cyclic voltammetry and potential step methods. One electron oxygen reduction leads to superoxide radical formation in the IL. Trace water in the IL acts as a protic species that reacts with the superoxide radical. Acetaldehyde is a stronger protic species than water for reacting with the superoxide radical. The presence of trace water in the IL was also demonstrated to facilitate the electro-oxidation of acetaldehyde, with similar mechanism to that in the aqueous solutions. A multiple-step coupling reaction mechanism between water, superoxide radical and acetaldehyde has been described. The unique characteristics of redox chemistry of acetaldehyde in [Bmpy][NTf 2 ] in the presence of oxygen and trace water can be controlled by electrochemical potentials. By controlling the electrode potential windows, several methods including cyclic voltammetry, potential step methods (single-potential, double-potential and triple-potential step methods) were established for the quantification of acetaldehyde. Instead of treating water and oxygen as frustrating interferents to ILs, we found that oxygen and trace water chemistry in [Bmpy][NTf 2 ] can be utilized to develop innovative electrochemical methods for electroanalysis of acetaldehyde.

Evaluating variability with atomistic simulations: the effect of potential and calculation methodology on the modeling of lattice and elastic constants

NASA Astrophysics Data System (ADS)

Hale, Lucas M.; Trautt, Zachary T.; Becker, Chandler A.

2018-07-01

Atomistic simulations using classical interatomic potentials are powerful investigative tools linking atomic structures to dynamic properties and behaviors. It is well known that different interatomic potentials produce different results, thus making it necessary to characterize potentials based on how they predict basic properties. Doing so makes it possible to compare existing interatomic models in order to select those best suited for specific use cases, and to identify any limitations of the models that may lead to unrealistic responses. While the methods for obtaining many of these properties are often thought of as simple calculations, there are many underlying aspects that can lead to variability in the reported property values. For instance, multiple methods may exist for computing the same property and values may be sensitive to certain simulation parameters. Here, we introduce a new high-throughput computational framework that encodes various simulation methodologies as Python calculation scripts. Three distinct methods for evaluating the lattice and elastic constants of bulk crystal structures are implemented and used to evaluate the properties across 120 interatomic potentials, 18 crystal prototypes, and all possible combinations of unique lattice site and elemental model pairings. Analysis of the results reveals which potentials and crystal prototypes are sensitive to the calculation methods and parameters, and it assists with the verification of potentials, methods, and molecular dynamics software. The results, calculation scripts, and computational infrastructure are self-contained and openly available to support researchers in performing meaningful simulations.

Electrode Reactions Coupled with Chemical Reactions of Oxygen, Water and Acetaldehyde in an Ionic Liquid: New Approaches for Sensing Volatile Organic Compounds

PubMed Central

Chi, Xiaowei; Tang, Yongan; Zeng, Xiangqun

2017-01-01

Water and oxygen are ubiquitous present in ambient conditions. This work studies the unique oxygen, trace water and a volatile organic compound (VOC) acetaldehyde redox chemistry in a hydrophobic and aprotic ionic liquid (IL), 1-butyl-1-methylpyrrolidinium bis(trifluoromethanesulfonyl)imide ([Bmpy] [NTf2]) by cyclic voltammetry and potential step methods. One electron oxygen reduction leads to superoxide radical formation in the IL. Trace water in the IL acts as a protic species that reacts with the superoxide radical. Acetaldehyde is a stronger protic species than water for reacting with the superoxide radical. The presence of trace water in the IL was also demonstrated to facilitate the electro-oxidation of acetaldehyde, with similar mechanism to that in the aqueous solutions. A multiple-step coupling reaction mechanism between water, superoxide radical and acetaldehyde has been described. The unique characteristics of redox chemistry of acetaldehyde in [Bmpy][NTf2] in the presence of oxygen and trace water can be controlled by electrochemical potentials. By controlling the electrode potential windows, several methods including cyclic voltammetry, potential step methods (single-potential, double-potential and triple-potential step methods) were established for the quantification of acetaldehyde. Instead of treating water and oxygen as frustrating interferents to ILs, we found that oxygen and trace water chemistry in [Bmpy][NTf2] can be utilized to develop innovative electrochemical methods for electroanalysis of acetaldehyde. PMID:29142331

The use of spectral methods in bidomain studies.

PubMed

Trayanova, N; Pilkington, T

1992-01-01

A Fourier transform method is developed for solving the bidomain coupled differential equations governing the intracellular and extracellular potentials on a finite sheet of cardiac cells undergoing stimulation. The spectral formulation converts the system of differential equations into a "diagonal" system of algebraic equations. Solving the algebraic equations directly and taking the inverse transform of the potentials proved numerically less expensive than solving the coupled differential equations by means of traditional numerical techniques, such as finite differences; the comparison between the computer execution times showed that the Fourier transform method was about 40 times faster than the finite difference method. By application of the Fourier transform method, transmembrane potential distributions in the two-dimensional myocardial slice were calculated. For a tissue characterized by a ratio of the intra- to extracellular conductivities that is different in all principal directions, the transmembrane potential distribution exhibits a rather complicated geometrical pattern. The influence of the different anisotropy ratios, the finite tissue size, and the stimuli configuration on the pattern of membrane polarization is investigated.

Optical model potentials for 6He+64Zn from 63Cu(7Li,6He)64Zn reactions

NASA Astrophysics Data System (ADS)

Yang, L.; Lin, C. J.; Jia, H. M.; Wang, D. X.; Sun, L. J.; Ma, N. R.; Yang, F.; Wu, Z. D.; Xu, X. X.; Zhang, H. Q.; Liu, Z. H.; Bao, P. F.

2017-03-01

Angular distributions of the transfer reaction 63Cu(7Li,6He )64Zn were measured at Elab(7Li) =12.67 , 15.21, 16.33, 23.30, 27.30, and 30.96 MeV. With the interaction potentials of the entrance channel 7Li+63Cu obtained from elastic scattering data as input, the optical potentials of the halo nuclear system 6He+64Zn in the exit channel were extracted by fitting the experimental data with the distorted-wave Born approximation (DWBA) and coupled reaction channels (CRC) methods, respectively. The results show that the threshold anomaly presents in the weakly bound system of 7Li+63Cu and the dispersion relation can be adopted to describe the connection between the real and imaginary potentials, while both the real and imaginary potentials nearly keep constant within the researched energy region for the halo system of 6He+64Zn . Moreover, calculations by the potentials extracted from the CRC method can reproduce the experimental elastic scattering of the 6He+64Zn system rather well, but those by the potentials from the DWBA method cannot, where the couplings between 7Li and 6He are absent. This work verifies the validity of the transfer method in the medium-mass target region and lays a solid foundation for the further study of optical potentials for exotic nuclear systems.

Supersonic full-potential methods for missile body analysis

NASA Technical Reports Server (NTRS)

Pittman, James L.

1992-01-01

Accounts are presented of representative applications to missile bodies of arbitrary shape of methods based on the steady form of the full potential equation. The NCOREL and SIMP full-potential codes are compared, and their results are evaluated for the cases of an arrow wing and a wing-body configuration. Attention is given to the effect of cross-sectional and longitudinal geometries. Comparisons of surface pressure and longitudinal force and moment data for circular and elliptic bodies have shown that the full-potential methods yielded excellent results in attached-flow conditions. Results are presented for a conical star body, waveriders, the Shuttle Orbiter, and a highly swept wing-body cruising at Mach 4.

Molecular wave function and effective adiabatic potentials calculated by extended multi-configuration time-dependent Hartree-Fock method

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

Kato, Tsuyoshi; Ide, Yoshihiro; Yamanouchi, Kaoru

We first calculate the ground-state molecular wave function of 1D model H{sub 2} molecule by solving the coupled equations of motion formulated in the extended multi-configuration time-dependent Hartree-Fock (MCTDHF) method by the imaginary time propagation. From the comparisons with the results obtained by the Born-Huang (BH) expansion method as well as with the exact wave function, we observe that the memory size required in the extended MCTDHF method is about two orders of magnitude smaller than in the BH expansion method to achieve the same accuracy for the total energy. Second, in order to provide a theoretical means to understandmore » dynamical behavior of the wave function, we propose to define effective adiabatic potential functions and compare them with the conventional adiabatic electronic potentials, although the notion of the adiabatic potentials is not used in the extended MCTDHF approach. From the comparison, we conclude that by calculating the effective potentials we may be able to predict the energy differences among electronic states even for a time-dependent system, e.g., time-dependent excitation energies, which would be difficult to be estimated within the BH expansion approach.« less

Airy function approach and Numerov method to study the anharmonic oscillator potentials V(x) = Ax{sup 2α} + Bx{sup 2}

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

Al Sdran, N.; Najran University, Faculty of Sciences and Arts, Najran; Maiz, F., E-mail: fethimaiz@gmail.com

2016-06-15

The numerical solutions of the time independent Schrödinger equation of different one-dimensional potentials forms are sometime achieved by the asymptotic iteration method. Its importance appears, for example, on its efficiency to describe vibrational system in quantum mechanics. In this paper, the Airy function approach and the Numerov method have been used and presented to study the oscillator anharmonic potential V(x) = Ax{sup 2α} + Bx{sup 2}, (A>0, B<0), with (α = 2) for quadratic, (α =3) for sextic and (α =4) for octic anharmonic oscillators. The Airy function approach is based on the replacement of the real potential V(x) bymore » a piecewise-linear potential v(x), while, the Numerov method is based on the discretization of the wave function on the x-axis. The first energies levels have been calculated and the wave functions for the sextic system have been evaluated. These specific values are unlimited by the magnitude of A, B and α. It’s found that the obtained results are in good agreement with the previous results obtained by the asymptotic iteration method for α =3.« less

Solution of Dirac equation for Eckart potential and trigonometric Manning Rosen potential using asymptotic iteration method

NASA Astrophysics Data System (ADS)

Resita Arum, Sari; A, Suparmi; C, Cari

2016-01-01

The Dirac equation for Eckart potential and trigonometric Manning Rosen potential with exact spin symmetry is obtained using an asymptotic iteration method. The combination of the two potentials is substituted into the Dirac equation, then the variables are separated into radial and angular parts. The Dirac equation is solved by using an asymptotic iteration method that can reduce the second order differential equation into a differential equation with substitution variables of hypergeometry type. The relativistic energy is calculated using Matlab 2011. This study is limited to the case of spin symmetry. With the asymptotic iteration method, the energy spectra of the relativistic equations and equations of orbital quantum number l can be obtained, where both are interrelated between quantum numbers. The energy spectrum is also numerically solved using the Matlab software, where the increase in the radial quantum number nr causes the energy to decrease. The radial part and the angular part of the wave function are defined as hypergeometry functions and visualized with Matlab 2011. The results show that the disturbance of a combination of the Eckart potential and trigonometric Manning Rosen potential can change the radial part and the angular part of the wave function. Project supported by the Higher Education Project (Grant No. 698/UN27.11/PN/2015).

Comparison of optical vortex detection methods for use with a Shack-Hartmann wavefront sensor.

PubMed

Murphy, Kevin; Dainty, Chris

2012-02-27

In this paper we compare experimentally two methods of detecting optical vortices from Shack-Hartmann wavefront sensor (SHWFS) data, the vortex potential and the contour sum methods. The experimental setup uses a spatial light modulator (SLM) to generate turbulent fields with vortices. In the experiment, many fields are generated and detected by a SHWFS, and data is analysed by the two vortex detection methods. We conclude that the vortex potential method is more successful in locating vortices in these fields.

Optical potential from first principles

DOE PAGES

Rotureau, J.; Danielewicz, P.; Hagen, G.; ...

2017-02-15

Here, we develop a method to construct a microscopic optical potential from chiral interactions for nucleon-nucleus scattering. The optical potential is constructed by combining the Green’s function approach with the coupled-cluster method. To deal with the poles of the Green’s function along the real energy axis we employ a Berggren basis in the complex energy plane combined with the Lanczos method. Using this approach, we perform a proof-of-principle calculation of the optical potential for the elastic neutron scattering on 16O. For the computation of the ground-state of 16O, we use the coupled-cluster method in the singles-and-doubles approximation, while for themore » A ±1 nuclei we use particle-attached/removed equation-of-motion method truncated at two-particle-one-hole and one-particle-two-hole excitations, respectively. We verify the convergence of the optical potential and scattering phase shifts with respect to the model-space size and the number of discretized complex continuum states. We also investigate the absorptive component of the optical potential (which reflects the opening of inelastic channels) by computing its imaginary volume integral and find an almost negligible absorptive component at low-energies. To shed light on this result, we computed excited states of 16O using equation-of-motion coupled-cluster method with singles-and- doubles excitations and we found no low-lying excited states below 10 MeV. Furthermore, most excited states have a dominant two-particle-two-hole component, making higher-order particle-hole excitations necessary to achieve a precise description of these core-excited states. We conclude that the reduced absorption at low-energies can be attributed to the lack of correlations coming from the low-order cluster truncation in the employed coupled-cluster method.« less

Finite difference methods for the solution of unsteady potential flows

NASA Technical Reports Server (NTRS)

Caradonna, F. X.

1982-01-01

Various problems which are confronted in the development of an unsteady finite difference potential code are reviewed mainly in the context of what is done for a typical small disturbance and full potential method. The issues discussed include choice of equations, linearization and conservation, differencing schemes, and algorithm development. A number of applications, including unsteady three dimensional rotor calculations, are demonstrated.

Optimized Free Energies from Bidirectional Single-Molecule Force Spectroscopy

NASA Astrophysics Data System (ADS)

Minh, David D. L.; Adib, Artur B.

2008-05-01

An optimized method for estimating path-ensemble averages using data from processes driven in opposite directions is presented. Based on this estimator, bidirectional expressions for reconstructing free energies and potentials of mean force from single-molecule force spectroscopy—valid for biasing potentials of arbitrary stiffness—are developed. Numerical simulations on a model potential indicate that these methods perform better than unidirectional strategies.

Measurement of sheath potential by three emissive-probe methods in DC filament plasmas near a biased grid

NASA Astrophysics Data System (ADS)

Kang, In-Je; Park, In-Sun; Wackerbarth, Eugene; Bae, Min-Keun; Hershkowitz, Noah; Severn, Greg; Chung, Kyu-Sun

2017-10-01

Plasma potential structures are measured with an emissive probe near a negatively biased grid ( - 100 V , 80mm diam., 40 lines/cm) immersed in a hot filament DC discharge in Kr. Three different methods of analysis are compared: inflection point (IP), floating potential (FP) and separation point (SE) methods. The plasma device at the University of San Diego (length = 64 cm, diameter = 32 cm, source = filament DC discharge) was operated with 5 ×108

Modeling potential evapotranspiration of two forested watersheds in the southern Appalachians

Treesearch

L.Y. Rao; G. Sun; C.R. Ford; J.M. Vose

2011-01-01

Global climate change has direct impacts on watershed hydrology through altering evapotranspiration (ET) processes at multiple scales. There are many methods to estimate forest ET with models, but the most practical and the most popular one is the potential ET (PET) based method. However, the choice of PET methods for AET estimation remains challenging. This study...

GENERAL: Scattering Phase Correction for Semiclassical Quantization Rules in Multi-Dimensional Quantum Systems

NASA Astrophysics Data System (ADS)

Huang, Wen-Min; Mou, Chung-Yu; Chang, Cheng-Hung

2010-02-01

While the scattering phase for several one-dimensional potentials can be exactly derived, less is known in multi-dimensional quantum systems. This work provides a method to extend the one-dimensional phase knowledge to multi-dimensional quantization rules. The extension is illustrated in the example of Bogomolny's transfer operator method applied in two quantum wells bounded by step potentials of different heights. This generalized semiclassical method accurately determines the energy spectrum of the systems, which indicates the substantial role of the proposed phase correction. Theoretically, the result can be extended to other semiclassical methods, such as Gutzwiller trace formula, dynamical zeta functions, and semiclassical Landauer-Büttiker formula. In practice, this recipe enhances the applicability of semiclassical methods to multi-dimensional quantum systems bounded by general soft potentials.

On the use of the exact exchange optimized effective potential method for static response properties

NASA Astrophysics Data System (ADS)

Krykunov, Mykhaylo; Ziegler, Tom

In the present work, we question the notion that the modified Kohn-Sham orbital energies and smaller HOMO-LUMO gaps, produced from the exact exchange optimized effective potential (EXX-OEP) method, might significantly improve the paramagnetic contribution to the NMR chemical shifts compared with the regular Hartree-Fock (HF) scheme. First of all, it is shown analytically that if there is such a local potential that produces the HF energy, and the Kohn-Sham orbitals are obtained as a result of separate rotations of the occupied and virtual HF orbitals, any static magnetic property obtained from the coupled perturbed HF method will be identical to that obtained from the EXX-OEP approach. In fact the EXX-OEP method is equivalent to the improved virtual orbitals (IVO) scheme in which the energies of the virtual orbitals are modified by an effective potential. It is shown that the IVO procedure leaves static response properties unchanged. To test our analysis numerically we have employed several variants of the EXX-OEP method, based on the expansion of the local exchange potential into a linear combination of fit functions. The different EXX-OEP schemes have been used to calculate the NMR chemical shifts for a set of small molecules containing C, H, N, O, and F atoms. Comparison of the deviation between experimental and calculated chemical shifts from the HF, the EXX-OEP, and the common energy denominator approximation (CEDA) approximation to the EXX-OEP methods has shown that for carbon, hydrogen, and fluorine the EXX-OEP methods do not yield any improvement over the HF method. For nitrogen and oxygen we have found that the EXX-OEP performs better than the HF method. However, in the limit of infinite fit basis set and, as a consequence of it, a perfect fit of the HF potential the EXX-OEP and the HF methods would afford the same chemical shifts according to our theoretical analysis. Unfortunately, without a perfect fit the chemical shifts from the EXX-OEP method strongly depend on the fit convergence. In our opinion, the EXX-OEP method should not be used for response properties as it is numerically unstable. Thus, any apparent improvement of the EXX-OEP method over the HF scheme for a finite fit basis set must be considered spurious.

Quantum mechanical fragment methods based on partitioning atoms or partitioning coordinates.

PubMed

Wang, Bo; Yang, Ke R; Xu, Xuefei; Isegawa, Miho; Leverentz, Hannah R; Truhlar, Donald G

2014-09-16

Conspectus The development of more efficient and more accurate ways to represent reactive potential energy surfaces is a requirement for extending the simulation of large systems to more complex systems, longer-time dynamical processes, and more complete statistical mechanical sampling. One way to treat large systems is by direct dynamics fragment methods. Another way is by fitting system-specific analytic potential energy functions with methods adapted to large systems. Here we consider both approaches. First we consider three fragment methods that allow a given monomer to appear in more than one fragment. The first two approaches are the electrostatically embedded many-body (EE-MB) expansion and the electrostatically embedded many-body expansion of the correlation energy (EE-MB-CE), which we have shown to yield quite accurate results even when one restricts the calculations to include only electrostatically embedded dimers. The third fragment method is the electrostatically embedded molecular tailoring approach (EE-MTA), which is more flexible than EE-MB and EE-MB-CE. We show that electrostatic embedding greatly improves the accuracy of these approaches compared with the original unembedded approaches. Quantum mechanical fragment methods share with combined quantum mechanical/molecular mechanical (QM/MM) methods the need to treat a quantum mechanical fragment in the presence of the rest of the system, which is especially challenging for those parts of the rest of the system that are close to the boundary of the quantum mechanical fragment. This is a delicate matter even for fragments that are not covalently bonded to the rest of the system, but it becomes even more difficult when the boundary of the quantum mechanical fragment cuts a bond. We have developed a suite of methods for more realistically treating interactions across such boundaries. These methods include redistributing and balancing the external partial atomic charges and the use of tuned fluorine atoms for capping dangling bonds, and we have shown that they can greatly improve the accuracy. Finally we present a new approach that goes beyond QM/MM by combining the convenience of molecular mechanics with the accuracy of fitting a potential function to electronic structure calculations on a specific system. To make the latter practical for systems with a large number of degrees of freedom, we developed a method to interpolate between local internal-coordinate fits to the potential energy. A key issue for the application to large systems is that rather than assigning the atoms or monomers to fragments, we assign the internal coordinates to reaction, secondary, and tertiary sets. Thus, we make a partition in coordinate space rather than atom space. Fits to the local dependence of the potential energy on tertiary coordinates are arrayed along a preselected reaction coordinate at a sequence of geometries called anchor points; the potential energy function is called an anchor points reactive potential. Electrostatically embedded fragment methods and the anchor points reactive potential, because they are based on treating an entire system by quantum mechanical electronic structure methods but are affordable for large and complex systems, have the potential to open new areas for accurate simulations where combined QM/MM methods are inadequate.

A general method for constructing multidimensional molecular potential energy surfaces from {ital ab} {ital initio} calculations

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

Ho, T.; Rabitz, H.

1996-02-01

A general interpolation method for constructing smooth molecular potential energy surfaces (PES{close_quote}s) from {ital ab} {ital initio} data are proposed within the framework of the reproducing kernel Hilbert space and the inverse problem theory. The general expression for an {ital a} {ital posteriori} error bound of the constructed PES is derived. It is shown that the method yields globally smooth potential energy surfaces that are continuous and possess derivatives up to second order or higher. Moreover, the method is amenable to correct symmetry properties and asymptotic behavior of the molecular system. Finally, the method is generic and can be easilymore » extended from low dimensional problems involving two and three atoms to high dimensional problems involving four or more atoms. Basic properties of the method are illustrated by the construction of a one-dimensional potential energy curve of the He{endash}He van der Waals dimer using the exact quantum Monte Carlo calculations of Anderson {ital et} {ital al}. [J. Chem. Phys. {bold 99}, 345 (1993)], a two-dimensional potential energy surface of the HeCO van der Waals molecule using recent {ital ab} {ital initio} calculations by Tao {ital et} {ital al}. [J. Chem. Phys. {bold 101}, 8680 (1994)], and a three-dimensional potential energy surface of the H{sup +}{sub 3} molecular ion using highly accurate {ital ab} {ital initio} calculations of R{umlt o}hse {ital et} {ital al}. [J. Chem. Phys. {bold 101}, 2231 (1994)]. In the first two cases the constructed potentials clearly exhibit the correct asymptotic forms, while in the last case the constructed potential energy surface is in excellent agreement with that constructed by R{umlt o}hse {ital et} {ital al}. using a low order polynomial fitting procedure. {copyright} {ital 1996 American Institute of Physics.}« less

Configurational entropy: an improvement of the quasiharmonic approximation using configurational temperature.

PubMed

Nguyen, Phuong H; Derreumaux, Philippe

2012-01-14

One challenge in computational biophysics and biology is to develop methodologies able to estimate accurately the configurational entropy of macromolecules. Among many methods, the quasiharmonic approximation (QH) is most widely used as it is simple in both theory and implementation. However, it has been shown that this method becomes inaccurate by overestimating entropy for systems with rugged free energy landscapes. Here, we propose a simple method to improve the QH approximation, i.e., to reduce QH entropy. We approximate the potential energy landscape of the system by an effective harmonic potential, and request that this potential must produce exactly the configurational temperature of the system. Due to this constraint, the force constants associated with the effective harmonic potential are increased, or equivalently, entropy of motion governed by this effective harmonic potential is reduced. We also introduce the effective configurational temperature concept which can be used as an indicator to check the anharmonicity of the free energy landscape. To validate the new method we compare it with the recently developed expansion approximate method by calculating entropy of one simple model system and two peptides with 3 and 16 amino acids either in gas phase or in explicit solvent. We show that the new method appears to be a good choice in practice as it is a compromise between accuracy and computational speed. A modification of the expansion approximate method is also introduced and advantages are discussed in some detail.

Object detection and tracking system

DOEpatents

Ma, Tian J.

2017-05-30

Methods and apparatuses for analyzing a sequence of images for an object are disclosed herein. In a general embodiment, the method identifies a region of interest in the sequence of images. The object is likely to move within the region of interest. The method divides the region of interest in the sequence of images into sections and calculates signal-to-noise ratios for a section in the sections. A signal-to-noise ratio for the section is calculated using the section in the image, a prior section in a prior image to the image, and a subsequent section in a subsequent image to the image. The signal-to-noise ratios are for potential velocities of the object in the section. The method also selects a velocity from the potential velocities for the object in the section using a potential velocity in the potential velocities having a highest signal-to-noise ratio in the signal-to-noise ratios.

Method for discriminative particle selection

DOEpatents

Post, Richard F.

1992-01-01

The invention is a method and means for separating ions or providing an ion beam. The invention generates ions of the isotopes to be separated, and then provides a traveling electric potential hill created by a sequential series of quasi static electric potential hills. By regulating the velocity and potential amplitude of the traveling electric potential hill ionized isotopes are selectively positively or negatively accelerated. Since the ionized isotopes have differing final velocities, the isotopes may be collected separately or used to produce an ion beam of a selected isotope.

Predictions of thermal buckling strengths of hypersonic aircraft sandwich panels using minimum potential energy and finite element methods

NASA Technical Reports Server (NTRS)

Ko, William L.

1995-01-01

Thermal buckling characteristics of hypersonic aircraft sandwich panels of various aspect ratios were investigated. The panel is fastened at its four edges to the substructures under four different edge conditions and is subjected to uniform temperature loading. Minimum potential energy theory and finite element methods were used to calculate the panel buckling temperatures. The two methods gave fairly close buckling temperatures. However, the finite element method gave slightly lower buckling temperatures than those given by the minimum potential energy theory. The reasons for this slight discrepancy in eigensolutions are discussed in detail. In addition, the effect of eigenshifting on the eigenvalue convergence rate is discussed.

Structural issues affecting mixed methods studies in health research: a qualitative study.

PubMed

O'Cathain, Alicia; Nicholl, Jon; Murphy, Elizabeth

2009-12-09

Health researchers undertake studies which combine qualitative and quantitative methods. Little attention has been paid to the structural issues affecting this mixed methods approach. We explored the facilitators and barriers to undertaking mixed methods studies in health research. Face-to-face semi-structured interviews with 20 researchers experienced in mixed methods research in health in the United Kingdom. Structural facilitators for undertaking mixed methods studies included a perception that funding bodies promoted this approach, and the multidisciplinary constituency of some university departments. Structural barriers to exploiting the potential of these studies included a lack of education and training in mixed methods research, and a lack of templates for reporting mixed methods articles in peer-reviewed journals. The 'hierarchy of evidence' relating to effectiveness studies in health care research, with the randomised controlled trial as the gold standard, appeared to pervade the health research infrastructure. Thus integration of data and findings from qualitative and quantitative components of mixed methods studies, and dissemination of integrated outputs, tended to occur through serendipity and effort, further highlighting the presence of structural constraints. Researchers are agents who may also support current structures - journal reviewers and editors, and directors of postgraduate training courses - and thus have the ability to improve the structural support for exploiting the potential of mixed methods research. The environment for health research in the UK appears to be conducive to mixed methods research but not to exploiting the potential of this approach. Structural change, as well as change in researcher behaviour, will be necessary if researchers are to fully exploit the potential of using mixed methods research.

Clinical Trials Methods for Evaluation of Potential Reduced Exposure Products

PubMed Central

Hatsukami, Dorothy K.; Hanson, Karen; Briggs, Anna; Parascandola, Mark; Genkinger, Jeanine M.; O'Connor, Richard; Shields, Peter

2009-01-01

Potential reduced exposure tobacco products (PREPs) may have promise in reducing tobacco-related morbidity or mortality or may promote greater harm to individuals or the population. Critical to determining the risks or benefits from these products are valid human clinical trial PREP assessment methods. Assessment involves determining the effects of these products on biomarkers of exposure and of effect, which serve as proxies for harm, and assessing the potential for consumer uptake and abuse of the product. This article raises the critical methodological issues associated with PREP assessment, reviews the methods that have been used to assess PREPs, and describes the strengths and limitations of these methods. Additionally, recommendations for clinical trials PREP assessment methods and future research directions in this area based on this review and on the deliberations from a National Cancer Institute sponsored Clinical Trials PREP Methods Workshop are provided. PMID:19959672

Potential energy surface fitting by a statistically localized, permutationally invariant, local interpolating moving least squares method for the many-body potential: Method and application to N{sub 4}

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

Bender, Jason D.; Doraiswamy, Sriram; Candler, Graham V., E-mail: truhlar@umn.edu, E-mail: candler@aem.umn.edu

2014-02-07

Fitting potential energy surfaces to analytic forms is an important first step for efficient molecular dynamics simulations. Here, we present an improved version of the local interpolating moving least squares method (L-IMLS) for such fitting. Our method has three key improvements. First, pairwise interactions are modeled separately from many-body interactions. Second, permutational invariance is incorporated in the basis functions, using permutationally invariant polynomials in Morse variables, and in the weight functions. Third, computational cost is reduced by statistical localization, in which we statistically correlate the cutoff radius with data point density. We motivate our discussion in this paper with amore » review of global and local least-squares-based fitting methods in one dimension. Then, we develop our method in six dimensions, and we note that it allows the analytic evaluation of gradients, a feature that is important for molecular dynamics. The approach, which we call statistically localized, permutationally invariant, local interpolating moving least squares fitting of the many-body potential (SL-PI-L-IMLS-MP, or, more simply, L-IMLS-G2), is used to fit a potential energy surface to an electronic structure dataset for N{sub 4}. We discuss its performance on the dataset and give directions for further research, including applications to trajectory calculations.« less

A theoretical treatment of technical risk in modern propulsion system design

NASA Astrophysics Data System (ADS)

Roth, Bryce Alexander

2000-09-01

A prevalent trend in modern aerospace systems is increasing complexity and cost, which in turn drives increased risk. Consequently, there is a clear and present need for the development of formalized methods to analyze the impact of risk on the design of aerospace vehicles. The objective of this work is to develop such a method that enables analysis of risk via a consistent, comprehensive treatment of aerothermodynamic and mass properties aspects of vehicle design. The key elements enabling the creation of this methodology are recent developments in the analytical estimation of work potential based on the second law of thermodynamics. This dissertation develops the theoretical foundation of a vehicle analysis method based on work potential and validates it using the Northrop F-5E with GE J85-GE-21 engines as a case study. Although the method is broadly applicable, emphasis is given to aircraft propulsion applications. Three work potential figures of merit are applied using this method: exergy, available energy, and thrust work potential. It is shown that each possesses unique properties making them useful for specific vehicle analysis tasks, though the latter two are actually special cases of exergy. All three are demonstrated on the analysis of the J85-GE-21 propulsion system, resulting in a comprehensive description of propulsion system thermodynamic loss. This "loss management" method is used to analyze aerodynamic drag loss of the F-5E and is then used in conjunction with the propulsive loss model to analyze the usage of fuel work potential throughout the F-5E design mission. The results clearly show how and where work potential is used during flight and yield considerable insight as to where the greatest opportunity for design improvement is. Next, usage of work potential is translated into fuel weight so that the aerothermodynamic performance of the F-5E can be expressed entirely in terms of vehicle gross weight. This technique is then applied as a means to quantify the impact of engine cycle technologies on the F-5E airframe. Finally, loss management methods are used in conjunction with probabilistic analysis methods to quantify the impact of risk on F-5E aerothermodynamic performance.

Accelerating atomistic simulations through self-learning bond-boost hyperdynamics

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

Perez, Danny; Voter, Arthur F

2008-01-01

By altering the potential energy landscape on which molecular dynamics are carried out, the hyperdynamics method of Voter enables one to significantly accelerate the simulation state-to-state dynamics of physical systems. While very powerful, successful application of the method entails solving the subtle problem of the parametrization of the so-called bias potential. In this study, we first clarify the constraints that must be obeyed by the bias potential and demonstrate that fast sampling of the biased landscape is key to the obtention of proper kinetics. We then propose an approach by which the bond boost potential of Miron and Fichthorn canmore » be safely parametrized based on data acquired in the course of a molecular dynamics simulation. Finally, we introduce a procedure, the Self-Learning Bond Boost method, in which the parametrization is step efficiently carried out on-the-fly for each new state that is visited during the simulation by safely ramping up the strength of the bias potential up to its optimal value. The stability and accuracy of the method are demonstrated.« less

A method for locating potential tree-planting sites in urban areas: a case study of Los Angeles, USA

Treesearch

Chunxia Wua; Qingfu Xiaoa; Gregory E. McPherson

2008-01-01

A GIS-based method for locating potential tree-planting sites based on land cover data is introduced. Criteria were developed to identify locations that are spatially available for potential tree planting based on land cover, sufficient distance from impervious surfaces, a minimum amount of pervious surface, and no crown overlap with other trees. In an ArcGIS...

A mixed method Poisson solver for three-dimensional self-gravitating astrophysical fluid dynamical systems

NASA Technical Reports Server (NTRS)

Duncan, Comer; Jones, Jim

1993-01-01

A key ingredient in the simulation of self-gravitating astrophysical fluid dynamical systems is the gravitational potential and its gradient. This paper focuses on the development of a mixed method multigrid solver of the Poisson equation formulated so that both the potential and the Cartesian components of its gradient are self-consistently and accurately generated. The method achieves this goal by formulating the problem as a system of four equations for the gravitational potential and the three Cartesian components of the gradient and solves them using a distributed relaxation technique combined with conventional full multigrid V-cycles. The method is described, some tests are presented, and the accuracy of the method is assessed. We also describe how the method has been incorporated into our three-dimensional hydrodynamics code and give an example of an application to the collision of two stars. We end with some remarks about the future developments of the method and some of the applications in which it will be used in astrophysics.

Numerical computation of gravitational field for general axisymmetric objects

NASA Astrophysics Data System (ADS)

Fukushima, Toshio

2016-10-01

We developed a numerical method to compute the gravitational field of a general axisymmetric object. The method (I) numerically evaluates a double integral of the ring potential by the split quadrature method using the double exponential rules, and (II) derives the acceleration vector by numerically differentiating the numerically integrated potential by Ridder's algorithm. Numerical comparison with the analytical solutions for a finite uniform spheroid and an infinitely extended object of the Miyamoto-Nagai density distribution confirmed the 13- and 11-digit accuracy of the potential and the acceleration vector computed by the method, respectively. By using the method, we present the gravitational potential contour map and/or the rotation curve of various axisymmetric objects: (I) finite uniform objects covering rhombic spindles and circular toroids, (II) infinitely extended spheroids including Sérsic and Navarro-Frenk-White spheroids, and (III) other axisymmetric objects such as an X/peanut-shaped object like NGC 128, a power-law disc with a central hole like the protoplanetary disc of TW Hya, and a tear-drop-shaped toroid like an axisymmetric equilibrium solution of plasma charge distribution in an International Thermonuclear Experimental Reactor-like tokamak. The method is directly applicable to the electrostatic field and will be easily extended for the magnetostatic field. The FORTRAN 90 programs of the new method and some test results are electronically available.

Drawing on Creative Reflective Practices in Counselling Research: An Example of Using Mental Imagery to Shed Light on the Research Process

ERIC Educational Resources Information Center

Thomas, Val

2014-01-01

The disciplines of counselling and psychotherapy have generated a range of innovative qualitative research methods. There is the potential for further developments, particularly in relation to methods that reveal how the researcher is implicated in the research. Practitioner-researchers could help to identify potential new methods through a…

An improved reaction path optimization method using a chain of conformations

NASA Astrophysics Data System (ADS)

Asada, Toshio; Sawada, Nozomi; Nishikawa, Takuya; Koseki, Shiro

2018-05-01

The efficient fast path optimization (FPO) method is proposed to optimize the reaction paths on energy surfaces by using chains of conformations. No artificial spring force is used in the FPO method to ensure the equal spacing of adjacent conformations. The FPO method is applied to optimize the reaction path on two model potential surfaces. The use of this method enabled the optimization of the reaction paths with a drastically reduced number of optimization cycles for both potentials. It was also successfully utilized to define the MEP of the isomerization of the glycine molecule in water by FPO method.

A novel risk assessment method for landfill slope failure: Case study application for Bhalswa Dumpsite, India.

PubMed

Jahanfar, Ali; Amirmojahedi, Mohsen; Gharabaghi, Bahram; Dubey, Brajesh; McBean, Edward; Kumar, Dinesh

2017-03-01

Rapid population growth of major urban centres in many developing countries has created massive landfills with extraordinary heights and steep side-slopes, which are frequently surrounded by illegal low-income residential settlements developed too close to landfills. These extraordinary landfills are facing high risks of catastrophic failure with potentially large numbers of fatalities. This study presents a novel method for risk assessment of landfill slope failure, using probabilistic analysis of potential failure scenarios and associated fatalities. The conceptual framework of the method includes selecting appropriate statistical distributions for the municipal solid waste (MSW) material shear strength and rheological properties for potential failure scenario analysis. The MSW material properties for a given scenario is then used to analyse the probability of slope failure and the resulting run-out length to calculate the potential risk of fatalities. In comparison with existing methods, which are solely based on the probability of slope failure, this method provides a more accurate estimate of the risk of fatalities associated with a given landfill slope failure. The application of the new risk assessment method is demonstrated with a case study for a landfill located within a heavily populated area of New Delhi, India.

Structural issues affecting mixed methods studies in health research: a qualitative study

PubMed Central

2009-01-01

Background Health researchers undertake studies which combine qualitative and quantitative methods. Little attention has been paid to the structural issues affecting this mixed methods approach. We explored the facilitators and barriers to undertaking mixed methods studies in health research. Methods Face-to-face semi-structured interviews with 20 researchers experienced in mixed methods research in health in the United Kingdom. Results Structural facilitators for undertaking mixed methods studies included a perception that funding bodies promoted this approach, and the multidisciplinary constituency of some university departments. Structural barriers to exploiting the potential of these studies included a lack of education and training in mixed methods research, and a lack of templates for reporting mixed methods articles in peer-reviewed journals. The 'hierarchy of evidence' relating to effectiveness studies in health care research, with the randomised controlled trial as the gold standard, appeared to pervade the health research infrastructure. Thus integration of data and findings from qualitative and quantitative components of mixed methods studies, and dissemination of integrated outputs, tended to occur through serendipity and effort, further highlighting the presence of structural constraints. Researchers are agents who may also support current structures - journal reviewers and editors, and directors of postgraduate training courses - and thus have the ability to improve the structural support for exploiting the potential of mixed methods research. Conclusion The environment for health research in the UK appears to be conducive to mixed methods research but not to exploiting the potential of this approach. Structural change, as well as change in researcher behaviour, will be necessary if researchers are to fully exploit the potential of using mixed methods research. PMID:20003210

Simulation of electric double-layer capacitors: evaluation of constant potential method

NASA Astrophysics Data System (ADS)

Wang, Zhenxing; Laird, Brian; Yang, Yang; Olmsted, David; Asta, Mark

2014-03-01

Atomistic simulations can play an important role in understanding electric double-layer capacitors (EDLCs) at a molecular level. In such simulations, typically the electrode surface is modeled using fixed surface charges, which ignores the charge fluctuation induced by local fluctuations in the electrolyte solution. In this work we evaluate an explicit treatment of charges, namely constant potential method (CPM)[1], in which the electrode charges are dynamically updated to maintain constant electrode potential. We employ a model system with a graphite electrode and a LiClO4/acetonitrile electrolyte, examined as a function of electrode potential differences. Using various molecular and macroscopic properties as metrics, we compare CPM simulations on this system to results using fixed surface charges. Specifically, results for predicted capacity, electric potential gradient and solvent density profile are identical between the two methods; However, ion density profiles and solvation structure yield significantly different results.

On the use of big-bang method to generate low-energy structures of atomic clusters modeled with pair potentials of different ranges.

PubMed

Marques, J M C; Pais, A A C C; Abreu, P E

2012-02-05

The efficiency of the so-called big-bang method for the optimization of atomic clusters is analysed in detail for Morse pair potentials with different ranges; here, we have used Morse potentials with four different ranges, from long- ρ = 3) to short-ranged ρ = 14) interactions. Specifically, we study the efficacy of the method in discovering low-energy structures, including the putative global minimum, as a function of the potential range and the cluster size. A new global minimum structure for long-ranged ρ = 3) Morse potential at the cluster size of n= 240 is reported. The present results are useful to assess the maximum cluster size for each type of interaction where the global minimum can be discovered with a limited number of big-bang trials. Copyright © 2011 Wiley Periodicals, Inc.

Assessment of geothermal energy potential by geophysical methods: Nevşehir Region, Central Anatolia

NASA Astrophysics Data System (ADS)

Kıyak, Alper; Karavul, Can; Gülen, Levent; Pekşen, Ertan; Kılıç, A. Rıza

2015-03-01

In this study, geothermal potential of the Nevşehir region (Central Anatolia) was assessed by using vertical electrical sounding (VES), self-potential (SP), magnetotelluric (MT), gravity and gravity 3D Euler deconvolution structure analysis methods. Extensive volcanic activity occurred in this region from Upper Miocene to Holocene time. Due to the young volcanic activity Nevşehir region can be viewed as a potential geothermal area. We collected data from 54 VES points along 5 profiles, from 28 MT measurement points along 2 profiles (at frequency range between 320 and 0.0001 Hz), and from 4 SP profiles (total 19 km long). The obtained results based on different geophysical methods are consistent with each other. Joint interpretation of all geological and geophysical data suggests that this region has geothermal potential and an exploration well validated this assessment beyond doubt.

Estimation of Leakage Potential of Selected Sites in Interstate and Tri-State Canals Using Geostatistical Analysis of Selected Capacitively Coupled Resistivity Profiles, Western Nebraska, 2004

USGS Publications Warehouse

Vrabel, Joseph; Teeple, Andrew; Kress, Wade H.

2009-01-01

With increasing demands for reliable water supplies and availability estimates, groundwater flow models often are developed to enhance understanding of surface-water and groundwater systems. Specific hydraulic variables must be known or calibrated for the groundwater-flow model to accurately simulate current or future conditions. Surface geophysical surveys, along with selected test-hole information, can provide an integrated framework for quantifying hydrogeologic conditions within a defined area. In 2004, the U.S. Geological Survey, in cooperation with the North Platte Natural Resources District, performed a surface geophysical survey using a capacitively coupled resistivity technique to map the lithology within the top 8 meters of the near-surface for 110 kilometers of the Interstate and Tri-State Canals in western Nebraska and eastern Wyoming. Assuming that leakage between the surface-water and groundwater systems is affected primarily by the sediment directly underlying the canal bed, leakage potential was estimated from the simple vertical mean of inverse-model resistivity values for depth levels with geometrically increasing layer thickness with depth which resulted in mean-resistivity values biased towards the surface. This method generally produced reliable results, but an improved analysis method was needed to account for situations where confining units, composed of less permeable material, underlie units with greater permeability. In this report, prepared by the U.S. Geological Survey in cooperation with the North Platte Natural Resources District, the authors use geostatistical analysis to develop the minimum-unadjusted method to compute a relative leakage potential based on the minimum resistivity value in a vertical column of the resistivity model. The minimum-unadjusted method considers the effects of homogeneous confining units. The minimum-adjusted method also is developed to incorporate the effect of local lithologic heterogeneity on water transmission. Seven sites with differing geologic contexts were selected following review of the capacitively coupled resistivity data collected in 2004. A reevaluation of these sites using the mean, minimum-unadjusted, and minimum-adjusted methods was performed to compare the different approaches for estimating leakage potential. Five of the seven sites contained underlying confining units, for which the minimum-unadjusted and minimum-adjusted methods accounted for the confining-unit effect. Estimates of overall leakage potential were lower for the minimum-unadjusted and minimum-adjusted methods than those estimated by the mean method. For most sites, the local heterogeneity adjustment procedure of the minimum-adjusted method resulted in slightly larger overall leakage-potential estimates. In contrast to the mean method, the two minimum-based methods allowed the least permeable areas to control the overall vertical permeability of the subsurface. The minimum-adjusted method refined leakage-potential estimation by additionally including local lithologic heterogeneity effects.

Potential Landslide Early Detection Near Wenchuan by a Qualitatively Multi-Baseline Dinsar Method

NASA Astrophysics Data System (ADS)

Dai, K.; Chen, G.; Xu, Q.; Li, Z.; Qu, T.; Hu, L.; Lu, H.

2018-04-01

Early detection of landslides is important for disaster prevention, which was still very hard work with traditional surveying methods. Interferometric Synthetic Aperture Radar (InSAR) technology provided us the ability to monitor displacements along the slope with wide coverage and high accuracy. In this paper, we proposed a qualitatively multi-baseline DInSAR method to early detect and map the potential landslides. Two sections of China National Highway 317 and 213 were selected as study area. With this method 10 potential landslide areas were early detected and mapped in a quick and effective way. One of them (i.e. Shidaguan landslide) collapsed on August 2017, which was coincident with our results, suggesting that this method could become an effective way to acquire the landslide early detection map to assist the future disaster prevention work.

Evaluating the economic benefits of nonmotorized transportation : case studies and methods for the nonmotorized transportation pilot program communities.

DOT National Transportation Integrated Search

2015-03-01

This report examines potential methods for evaluating the economic benefits from nonmotorized transportation investments. The variety of potential economic benefits of bicycle and pedestrian infrastructure and programming investments discussed includ...

Novel quantitative methods for characterization of chemical induced functional alteration in developing neuronal cultures

EPA Science Inventory

ABSTRACT BODY: Thousands of chemicals lack adequate testing for adverse effects on nervous system development, stimulating research into alternative methods to screen chemicals for potential developmental neurotoxicity. Microelectrode arrays (MEA) collect action potential spiking...

Estimating soil matric potential in Owens Valley, California

USGS Publications Warehouse

Sorenson, Stephen K.; Miller, R.F.; Welch, M.R.; Groeneveld, D.P.; Branson, F.A.

1988-01-01

Much of the floor of the Owens Valley, California, is covered with alkaline scrub and alkaline meadow plant communities, whose existence is dependent partly on precipitation and partly on water infiltrated into the rooting zone from the shallow water table. The extent to which these plant communities are capable of adapting to and surviving fluctuations in the water table depends on physiological adaptations of the plants and on the water content, matric potential characteristics of the soils. Two methods were used to estimate soil matric potential in test sites in Owens Valley. The first was the filter-paper method, which uses water content of filter papers equilibrated to water content of soil samples taken with a hand auger. The other method of estimating soil matric potential was a modeling approach based on data from this and previous investigations. These data indicate that the base 10 logarithm of soil matric potential is a linear function of gravimetric soil water content for a particular soil. Estimates of soil water characteristic curves were made at two sites by averaging the gravimetric soil water content and soil matric potential values from multiple samples at 0.1 m depths derived by using the hand auger and filter paper method and entering these values in the soil water model. The characteristic curves then were used to estimate soil matric potential from estimates of volumetric soil water content derived from neutron-probe readings. Evaluation of the modeling technique at two study sites indicated that estimates of soil matric potential within 0.5 pF units of the soil matric potential value derived by using the filter paper method could be obtained 90 to 95% of the time in soils where water content was less than field capacity. The greatest errors occurred at depths where there was a distinct transition between soils of different textures. (Lantz-PTT)

Finite elements and finite differences for transonic flow calculations

NASA Technical Reports Server (NTRS)

Hafez, M. M.; Murman, E. M.; Wellford, L. C.

1978-01-01

The paper reviews the chief finite difference and finite element techniques used for numerical solution of nonlinear mixed elliptic-hyperbolic equations governing transonic flow. The forms of the governing equations for unsteady two-dimensional transonic flow considered are the Euler equation, the full potential equation in both conservative and nonconservative form, the transonic small-disturbance equation in both conservative and nonconservative form, and the hodograph equations for the small-disturbance case and the full-potential case. Finite difference methods considered include time-dependent methods, relaxation methods, semidirect methods, and hybrid methods. Finite element methods include finite element Lax-Wendroff schemes, implicit Galerkin method, mixed variational principles, dual iterative procedures, optimal control methods and least squares.

Ab initio potential-energy surfaces for complex, multichannel systems using modified novelty sampling and feedforward neural networks

NASA Astrophysics Data System (ADS)

Raff, L. M.; Malshe, M.; Hagan, M.; Doughan, D. I.; Rockley, M. G.; Komanduri, R.

2005-02-01

A neural network/trajectory approach is presented for the development of accurate potential-energy hypersurfaces that can be utilized to conduct ab initio molecular dynamics (AIMD) and Monte Carlo studies of gas-phase chemical reactions, nanometric cutting, and nanotribology, and of a variety of mechanical properties of importance in potential microelectromechanical systems applications. The method is sufficiently robust that it can be applied to a wide range of polyatomic systems. The overall method integrates ab initio electronic structure calculations with importance sampling techniques that permit the critical regions of configuration space to be determined. The computed ab initio energies and gradients are then accurately interpolated using neural networks (NN) rather than arbitrary parametrized analytical functional forms, moving interpolation or least-squares methods. The sampling method involves a tight integration of molecular dynamics calculations with neural networks that employ early stopping and regularization procedures to improve network performance and test for convergence. The procedure can be initiated using an empirical potential surface or direct dynamics. The accuracy and interpolation power of the method has been tested for two cases, the global potential surface for vinyl bromide undergoing unimolecular decomposition via four different reaction channels and nanometric cutting of silicon. The results show that the sampling methods permit the important regions of configuration space to be easily and rapidly identified, that convergence of the NN fit to the ab initio electronic structure database can be easily monitored, and that the interpolation accuracy of the NN fits is excellent, even for systems involving five atoms or more. The method permits a substantial computational speed and accuracy advantage over existing methods, is robust, and relatively easy to implement.

N,N-Dimethyl-p-phenylenediamine dihydrochloride-based method for the measurement of plasma oxidative capacity during human aging.

PubMed

Mehdi, Mohammad Murtaza; Rizvi, Syed Ibrahim

2013-05-15

N,N-Dimethyl-p-phenylenediamine dihydrochloride (DMPD) is a compound that is normally used to measure the antioxidant potential. In the presence of Fe(3+), it gets converted to DMPD(∙+) radical, which is scavenged by antioxidant molecules present in test samples. In plasma, due to the presence of iron, this method cannot be applied for the measurement of antioxidant potential. The modified DMPD method proposed by us measures with great accuracy the oxidant potential of plasma using the oxidizing effect of plasma to oxidize DMPD into producing a stable pink color. The method is fast and reproducible. We show that plasma oxidative capacity increases significantly during human aging. Copyright © 2013 Elsevier Inc. All rights reserved.

Comparison of interpretation methods of thermocouple psychrometer readouts

NASA Astrophysics Data System (ADS)

Guz, Łukasz; Majerek, Dariusz; Sobczuk, Henryk; Guz, Ewa; Połednik, Bernard

2017-07-01

Thermocouple psychrometers allow to determine the water potential, which can be easily recalculated into relative humidity of air in cavity of porous materials. The available typical measuring range of probe is very narrow. The lower limit of water potential measurements is about -200 kPa. On the other hand, the upper limit is approximately equal to -7000 kPa and depends on many factors. These paper presents a comparison of two interpretation methods of thermocouple microvolt output regarding: i) amplitude of voltage during wet-bulb temperature depression, ii) field under microvolt output curve. Previous results of experiments indicate that there is a robust correlation between water potential and field under microvolt output curve. In order to obtain correct results of water potential, each probe should be calibrated. The range of NaCl salt solutions with molality from 0.75M to 2.25M was used for calibration, which enable to obtain the osmotic potential from -3377 kPa to -10865 kPa. During measurements was applied 5mA heating current over a span 5 s and 5 mA cooling current aver a span 30s. The conducted study proves that using only different interpretation method based on field under microvolt output it is possible to achieve about 1000 kPa wider range of water potential. The average relative mean square error (RMSE) of this interpretation method is 1199 kPa while voltage amplitude based method yields average RMSE equaling 1378 kPa during calibration in temperature not stabilized conditions.

Real-time obstacle avoidance using harmonic potential functions

NASA Technical Reports Server (NTRS)

Kim, Jin-Oh; Khosla, Pradeep K.

1992-01-01

This paper presents a new formulation of the artificial potential approach to the obstacle avoidance problem for a mobile robot or a manipulator in a known environment. Previous formulations of artificial potentials for obstacle avoidance have exhibited local minima in a cluttered environment. To build an artificial potential field, harmonic functions that completely eliminate local minima even for a cluttered environment are used. The panel method is employed to represent arbitrarily shaped obstacles and to derive the potential over the whole space. Based on this potential function, an elegant control strategy is proposed for the real-time control of a robot. The harmonic potential, the panel method, and the control strategy are tested with a bar-shaped mobile robot and a three-degree-of-freedom planar redundant manipulator.

Accurate and Efficient Approximation to the Optimized Effective Potential for Exchange

NASA Astrophysics Data System (ADS)

Ryabinkin, Ilya G.; Kananenka, Alexei A.; Staroverov, Viktor N.

2013-07-01

We devise an efficient practical method for computing the Kohn-Sham exchange-correlation potential corresponding to a Hartree-Fock electron density. This potential is almost indistinguishable from the exact-exchange optimized effective potential (OEP) and, when used as an approximation to the OEP, is vastly better than all existing models. Using our method one can obtain unambiguous, nearly exact OEPs for any reasonable finite one-electron basis set at the same low cost as the Krieger-Li-Iafrate and Becke-Johnson potentials. For all practical purposes, this solves the long-standing problem of black-box construction of OEPs in exact-exchange calculations.

Active invisibility cloaks in one dimension

NASA Astrophysics Data System (ADS)

Mostafazadeh, Ali

2015-06-01

We outline a general method of constructing finite-range cloaking potentials which render a given finite-range real or complex potential, v (x ) , unidirectionally reflectionless or invisible at a wave number, k0, of our choice. We give explicit analytic expressions for three classes of cloaking potentials which achieve this goal while preserving some or all of the other scattering properties of v (x ) . The cloaking potentials we construct are the sum of up to three constituent unidirectionally invisible potentials. We discuss their utility in making v (x ) bidirectionally invisible at k0 and demonstrate the application of our method to obtain antireflection and invisibility cloaks for a Bragg reflector.

Finite difference methods for the solution of unsteady potential flows

NASA Technical Reports Server (NTRS)

Caradonna, F. X.

1985-01-01

A brief review is presented of various problems which are confronted in the development of an unsteady finite difference potential code. This review is conducted mainly in the context of what is done for a typical small disturbance and full potential methods. The issues discussed include choice of equation, linearization and conservation, differencing schemes, and algorithm development. A number of applications including unsteady three-dimensional rotor calculation, are demonstrated.

Quantitative method of measuring cancer cell urokinase and metastatic potential

NASA Technical Reports Server (NTRS)

Morrison, Dennis R. (Inventor)

1993-01-01

The metastatic potential of tumors can be evaluated by the quantitative detection of urokinase and DNA. The cell sample selected for examination is analyzed for the presence of high levels of urokinase and abnormal DNA using analytical flow cytometry and digital image analysis. Other factors such as membrane associated urokinase, increased DNA synthesis rates and certain receptors can be used in the method for detection of potentially invasive tumors.

A novel approach to teach the generation of bioelectrical potentials from a descriptive and quantitative perspective.

PubMed

Rodriguez-Falces, Javier

2013-12-01

In electrophysiology studies, it is becoming increasingly common to explain experimental observations using both descriptive methods and quantitative approaches. However, some electrophysiological phenomena, such as the generation of extracellular potentials that results from the propagation of the excitation source along the muscle fiber, are difficult to describe and conceptualize. In addition, most traditional approaches aimed at describing extracellular potentials consist of complex mathematical machinery that gives no chance for physical interpretation. The aim of the present study is to present a new method to teach the formation of extracellular potentials around a muscle fiber from both a descriptive and quantitative perspective. The implementation of this method was tested through a written exam and a satisfaction survey. The new method enhanced the ability of students to visualize the generation of bioelectrical potentials. In addition, the new approach improved students' understanding of how changes in the fiber-to-electrode distance and in the shape of the excitation source are translated into changes in the extracellular potential. The survey results show that combining general principles of electrical fields with accurate graphic imagery gives students an intuitive, yet quantitative, feel for electrophysiological signals and enhances their motivation to continue their studies in the biomedical engineering field.

A combined electronegativity equalization and electrostatic potential fit method for the determination of atomic point charges.

PubMed

Berente, Imre; Czinki, Eszter; Náray-Szabó, Gábor

2007-09-01

We report an approach for the determination of atomic monopoles of macromolecular systems using connectivity and geometry parameters alone. The method is appropriate also for the calculation of charge distributions based on the quantum mechanically determined wave function and does not suffer from the mathematical instability of other electrostatic potential fit methods. Copyright 2007 Wiley Periodicals, Inc.

Customer-Specific Transaction Risk Management in E-Commerce

NASA Astrophysics Data System (ADS)

Ruch, Markus; Sackmann, Stefan

Increasing potential for turnover in e-commerce is inextricably linked with an increase in risk. Online retailers (e-tailers), aiming for a company-wide value orientation should manage this risk. However, current approaches to risk management either use average retail prices elevated by an overall risk premium or restrict the payment methods offered to customers. Thus, they neglect customer-specific value and risk attributes and leave turnover potentials unconsidered. To close this gap, an innovative valuation model is proposed in this contribution that integrates customer-specific risk and potential turnover. The approach presented evaluates different payment methods using their risk-turnover characteristic, provides a risk-adjusted decision basis for selecting payment methods and allows e-tailers to derive automated risk management decisions per customer and transaction without reducing turnover potential.

Permutation invariant potential energy surfaces for polyatomic reactions using atomistic neural networks

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

Kolb, Brian; Department of Mechanical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139; Zhao, Bin

2016-06-14

The applicability and accuracy of the Behler-Parrinello atomistic neural network method for fitting reactive potential energy surfaces is critically examined in three systems, H + H{sub 2} → H{sub 2} + H, H + H{sub 2}O → H{sub 2} + OH, and H + CH{sub 4} → H{sub 2} + CH{sub 3}. A pragmatic Monte Carlo method is proposed to make efficient choice of the atom-centered mapping functions. The accuracy of the potential energy surfaces is not only tested by fitting errors but also validated by direct comparison in dynamically important regions and by quantum scattering calculations. Our results suggestmore » this method is both accurate and efficient in representing multidimensional potential energy surfaces even when dissociation continua are involved.« less

Onset dynamics of action potentials in rat neocortical neurons and identified snail neurons: quantification of the difference.

PubMed

Volgushev, Maxim; Malyshev, Aleksey; Balaban, Pavel; Chistiakova, Marina; Volgushev, Stanislav; Wolf, Fred

2008-04-09

The generation of action potentials (APs) is a key process in the operation of nerve cells and the communication between neurons. Action potentials in mammalian central neurons are characterized by an exceptionally fast onset dynamics, which differs from the typically slow and gradual onset dynamics seen in identified snail neurons. Here we describe a novel method of analysis which provides a quantitative measure of the onset dynamics of action potentials. This method captures the difference between the fast, step-like onset of APs in rat neocortical neurons and the gradual, exponential-like AP onset in identified snail neurons. The quantitative measure of the AP onset dynamics, provided by the method, allows us to perform quantitative analyses of factors influencing the dynamics.

Onset Dynamics of Action Potentials in Rat Neocortical Neurons and Identified Snail Neurons: Quantification of the Difference

PubMed Central

Volgushev, Maxim; Malyshev, Aleksey; Balaban, Pavel; Chistiakova, Marina; Volgushev, Stanislav; Wolf, Fred

2008-01-01

The generation of action potentials (APs) is a key process in the operation of nerve cells and the communication between neurons. Action potentials in mammalian central neurons are characterized by an exceptionally fast onset dynamics, which differs from the typically slow and gradual onset dynamics seen in identified snail neurons. Here we describe a novel method of analysis which provides a quantitative measure of the onset dynamics of action potentials. This method captures the difference between the fast, step-like onset of APs in rat neocortical neurons and the gradual, exponential-like AP onset in identified snail neurons. The quantitative measure of the AP onset dynamics, provided by the method, allows us to perform quantitative analyses of factors influencing the dynamics. PMID:18398478

The Chemical Potential of Plasma Membrane Cholesterol: Implications for Cell Biology.

PubMed

Ayuyan, Artem G; Cohen, Fredric S

2018-02-27

Cholesterol is abundant in plasma membranes and exhibits a variety of interactions throughout the membrane. Chemical potential accounts for thermodynamic consequences of molecular interactions, and quantifies the effective concentration (i.e., activity) of any substance participating in a process. We have developed, to our knowledge, the first method to measure cholesterol chemical potential in plasma membranes. This was accomplished by complexing methyl-β-cyclodextrin with cholesterol in an aqueous solution and equilibrating it with an organic solvent containing dissolved cholesterol. The chemical potential of cholesterol was thereby equalized in the two phases. Because cholesterol is dilute in the organic phase, here activity and concentration were equivalent. This equivalence allowed the amount of cholesterol bound to methyl-β-cyclodextrin to be converted to cholesterol chemical potential. Our method was used to determine the chemical potential of cholesterol in erythrocytes and in plasma membranes of nucleated cells in culture. For erythrocytes, the chemical potential did not vary when the concentration was below a critical value. Above this value, the chemical potential progressively increased with concentration. We used standard cancer lines to characterize cholesterol chemical potential in plasma membranes of nucleated cells. This chemical potential was significantly greater for highly metastatic breast cancer cells than for nonmetastatic breast cancer cells. Chemical potential depended on density of the cancer cells. A method to alter and fix the cholesterol chemical potential to any value (i.e., a cholesterol chemical potential clamp) was also developed. Cholesterol content did not change when cells were clamped for 24-48 h. It was found that the level of activation of the transcription factor STAT3 increased with increasing cholesterol chemical potential. The cholesterol chemical potential may regulate signaling pathways. Copyright © 2018. Published by Elsevier Inc.

Free energy calculations: an efficient adaptive biasing potential method.

PubMed

Dickson, Bradley M; Legoll, Frédéric; Lelièvre, Tony; Stoltz, Gabriel; Fleurat-Lessard, Paul

2010-05-06

We develop an efficient sampling and free energy calculation technique within the adaptive biasing potential (ABP) framework. By mollifying the density of states we obtain an approximate free energy and an adaptive bias potential that is computed directly from the population along the coordinates of the free energy. Because of the mollifier, the bias potential is "nonlocal", and its gradient admits a simple analytic expression. A single observation of the reaction coordinate can thus be used to update the approximate free energy at every point within a neighborhood of the observation. This greatly reduces the equilibration time of the adaptive bias potential. This approximation introduces two parameters: strength of mollification and the zero of energy of the bias potential. While we observe that the approximate free energy is a very good estimate of the actual free energy for a large range of mollification strength, we demonstrate that the errors associated with the mollification may be removed via deconvolution. The zero of energy of the bias potential, which is easy to choose, influences the speed of convergence but not the limiting accuracy. This method is simple to apply to free energy or mean force computation in multiple dimensions and does not involve second derivatives of the reaction coordinates, matrix manipulations nor on-the-fly adaptation of parameters. For the alanine dipeptide test case, the new method is found to gain as much as a factor of 10 in efficiency as compared to two basic implementations of the adaptive biasing force methods, and it is shown to be as efficient as well-tempered metadynamics with the postprocess deconvolution giving a clear advantage to the mollified density of states method.

Forward and Inverse Modeling of Self-potential. A Tomography of Groundwater Flow and Comparison Between Deterministic and Stochastic Inversion Methods

NASA Astrophysics Data System (ADS)

Quintero-Chavarria, E.; Ochoa Gutierrez, L. H.

2016-12-01

Applications of the Self-potential Method in the fields of Hydrogeology and Environmental Sciences have had significant developments during the last two decades with a strong use on groundwater flows identification. Although only few authors deal with the forward problem's solution -especially in geophysics literature- different inversion procedures are currently being developed but in most cases they are compared with unconventional groundwater velocity fields and restricted to structured meshes. This research solves the forward problem based on the finite element method using the St. Venant's Principle to transform a point dipole, which is the field generated by a single vector, into a distribution of electrical monopoles. Then, two simple aquifer models were generated with specific boundary conditions and head potentials, velocity fields and electric potentials in the medium were computed. With the model's surface electric potential, the inverse problem is solved to retrieve the source of electric potential (vector field associated to groundwater flow) using deterministic and stochastic approaches. The first approach was carried out by implementing a Tikhonov regularization with a stabilized operator adapted to the finite element mesh while for the second a hierarchical Bayesian model based on Markov chain Monte Carlo (McMC) and Markov Random Fields (MRF) was constructed. For all implemented methods, the result between the direct and inverse models was contrasted in two ways: 1) shape and distribution of the vector field, and 2) magnitude's histogram. Finally, it was concluded that inversion procedures are improved when the velocity field's behavior is considered, thus, the deterministic method is more suitable for unconfined aquifers than confined ones. McMC has restricted applications and requires a lot of information (particularly in potentials fields) while MRF has a remarkable response especially when dealing with confined aquifers.

Estimating soil matric potential in Owens Valley, California

USGS Publications Warehouse

Sorenson, Stephen K.; Miller, Reuben F.; Welch, Michael R.; Groeneveld, David P.; Branson, Farrel A.

1989-01-01

Much of the floor of Owens Valley, California, is covered with alkaline scrub and alkaline meadow plant communities, whose existence is dependent partly on precipitation and partly on water infiltrated into the rooting zone from the shallow water table. The extent to which these plant communities are capable of adapting to and surviving fluctuations in the water table depends on physiological adaptations of the plants and on the water content, matric potential characteristics of the soils. Two methods were used to estimate soil matric potential in test sites in Owens Valley. The first, the filter-paper method, uses water content of filter papers equilibrated to water content of soil samples taken with a hand auger. The previously published calibration relations used to estimate soil matric potential from the water content of the filter papers were modified on the basis of current laboratory data. The other method of estimating soil matric potential was a modeling approach based on data from this and previous investigations. These data indicate that the base-10 logarithm of soil matric potential is a linear function of gravimetric soil water content for a particular soil. The slope and intercepts of this function vary with the texture and saturation capacity of the soil. Estimates of soil water characteristic curves were made at two sites by averaging the gravimetric soil water content and soil matric potential values from multiple samples at 0.1-m depth intervals derived by using the hand auger and filter-paper method and entering these values in the soil water model. The characteristic curves then were used to estimate soil matric potential from estimates of volumetric soil water content derived from neutron-probe readings. Evaluation of the modeling technique at two study sites indicated that estimates of soil matric potential within 0.5 pF units of the soil matric potential value derived by using the filter-paper method could be obtained 90 to 95 percent of the time in soils where water content was less than field capacity. The greatest errors occurred at depths where there was a distinct transition between soils of different textures.

Schwinger-variational-principle theory of collisions in the presence of multiple potentials

NASA Astrophysics Data System (ADS)

Robicheaux, F.; Giannakeas, P.; Greene, Chris H.

2015-08-01

A theoretical method for treating collisions in the presence of multiple potentials is developed by employing the Schwinger variational principle. The current treatment agrees with the local (regularized) frame transformation theory and extends its capabilities. Specifically, the Schwinger variational approach gives results without the divergences that need to be regularized in other methods. Furthermore, it provides a framework to identify the origin of these singularities and possibly improve the local frame transformation. We have used the method to obtain the scattering parameters for different confining potentials symmetric in x ,y . The method is also used to treat photodetachment processes in the presence of various confining potentials, thereby highlighting effects of the infinitely many closed channels. Two general features predicted are the vanishing of the total photoabsorption probability at every channel threshold and the occurrence of resonances below the channel thresholds for negative scattering lengths. In addition, the case of negative-ion photodetachment in the presence of uniform magnetic fields is also considered where unique features emerge at large scattering lengths.

Determination of the apparent transfer coefficient for CO oxidation on Pt(poly), Pt(111), Pt(665) and Pt(332) using a potential modulation technique.

PubMed

Wang, Han-Chun; Ernst, Siegfried; Baltruschat, Helmut

2010-03-07

The apparent transfer coefficient, which gives the magnitude of the potential dependence of the electrochemical reaction rates, is the key quantity for the elucidation of electrochemical reaction mechanisms. We introduce the application of an ac method to determine the apparent transfer coefficient alpha' for the oxidation of pre-adsorbed CO at polycrystalline and single-crystalline Pt electrodes in sulfuric acid. The method allows to record alpha' quasi continuously as a function of potential (and time) in cyclic voltammetry or at a fixed potential, with the reaction rate varying with time. At all surfaces (Pt(poly), Pt(111), Pt(665), and Pt(332)) we clearly observed a transition of the apparent transfer coefficient from values around 1.5 at low potentials to values around 0.5 at higher potentials. Changes of the apparent transfer coefficients for the CO oxidation with potential were observed previously, but only from around 0.7 to values as low as 0.2. In contrast, our experimental findings completely agree with the simulation by Koper et al., J. Chem. Phys., 1998, 109, 6051-6062. They can be understood in the framework of a Langmuir-Hinshelwood mechanism. The transition occurs when the sum of the rate constants for the forward reaction (first step: potential dependent OH adsorption, second step: potential dependent oxidation of CO(ad) with OH(ad)) exceeds the rate constant for the back-reaction of the first step. We expect that the ac method for the determination of the apparent transfer coefficient, which we used here, will be of great help also in many other cases, especially under steady conditions, where the major limitations of the method are avoided.

Common method biases in behavioral research: a critical review of the literature and recommended remedies.

PubMed

Podsakoff, Philip M; MacKenzie, Scott B; Lee, Jeong-Yeon; Podsakoff, Nathan P

2003-10-01

Interest in the problem of method biases has a long history in the behavioral sciences. Despite this, a comprehensive summary of the potential sources of method biases and how to control for them does not exist. Therefore, the purpose of this article is to examine the extent to which method biases influence behavioral research results, identify potential sources of method biases, discuss the cognitive processes through which method biases influence responses to measures, evaluate the many different procedural and statistical techniques that can be used to control method biases, and provide recommendations for how to select appropriate procedural and statistical remedies for different types of research settings.

Advanced Self-Potential Inversion. Development and Use for Investigating Natural Recharge Processes at the ORNL IFC

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

Revil, Andre

2013-01-15

Understanding the influence of coupled biological, chemical, and hydrological processes on subsurface contaminant behavior at multiple scales is a prerequisite for developing effective remedial approaches, whether they are active remediation or natural attenuation strategies. To develop this understanding, methods are needed that can measure critical components of the natural system in real time. The self-potential method corresponds to the passive measurement of the distribution of the electrical potential at the surface of the Earth or in boreholes. This method is very complemetary to other geophysical methods like DC resistivity and induced polarization. In this report, we summarize of research effortsmore » to advance the theory of low-frequency geoelectrical methods and their applications to the contaminant plumes in the vicinity of the former S-3 settling basins at Oak Ridge, TN.« less

Subsonic panel method for designing wing surfaces from pressure distribution

NASA Technical Reports Server (NTRS)

Bristow, D. R.; Hawk, J. D.

1983-01-01

An iterative method has been developed for designing wing section contours corresponding to a prescribed subcritical distribution of pressure. The calculations are initialized by using a surface panel method to analyze a baseline wing or wing-fuselage configuration. A first-order expansion to the baseline panel method equations is then used to calculate a matrix containing the partial derivative of potential at each control point with respect to each unknown geometry parameter. In every iteration cycle, the matrix is used both to calculate the geometry perturbation and to analyze the perturbed geometry. The distribution of potential on the perturbed geometry is established by simple linear extrapolation from the baseline solution. The extrapolated potential is converted to pressure by Bernoulli's equation. Not only is the accuracy of the approach good for very large perturbations, but the computing cost of each complete iteration cycle is substantially less than one analysis solution by a conventional panel method.

Numerical simulation using vorticity-vector potential formulation

NASA Technical Reports Server (NTRS)

Tokunaga, Hiroshi

1993-01-01

An accurate and efficient computational method is needed for three-dimensional incompressible viscous flows in engineering applications. On solving the turbulent shear flows directly or using the subgrid scale model, it is indispensable to resolve the small scale fluid motions as well as the large scale motions. From this point of view, the pseudo-spectral method is used so far as the computational method. However, the finite difference or the finite element methods are widely applied for computing the flow with practical importance since these methods are easily applied to the flows with complex geometric configurations. However, there exist several problems in applying the finite difference method to direct and large eddy simulations. Accuracy is one of most important problems. This point was already addressed by the present author on the direct simulations on the instability of the plane Poiseuille flow and also on the transition to turbulence. In order to obtain high efficiency, the multi-grid Poisson solver is combined with the higher-order, accurate finite difference method. The formulation method is also one of the most important problems in applying the finite difference method to the incompressible turbulent flows. The three-dimensional Navier-Stokes equations have been solved so far in the primitive variables formulation. One of the major difficulties of this method is the rigorous satisfaction of the equation of continuity. In general, the staggered grid is used for the satisfaction of the solenoidal condition for the velocity field at the wall boundary. However, the velocity field satisfies the equation of continuity automatically in the vorticity-vector potential formulation. From this point of view, the vorticity-vector potential method was extended to the generalized coordinate system. In the present article, we adopt the vorticity-vector potential formulation, the generalized coordinate system, and the 4th-order accurate difference method as the computational method. We present the computational method and apply the present method to computations of flows in a square cavity at large Reynolds number in order to investigate its effectiveness.

Inferring the gravitational potential of the Milky Way with a few precisely measured stars

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

Price-Whelan, Adrian M.; Johnston, Kathryn V.; Hendel, David

2014-10-10

The dark matter halo of the Milky Way is expected to be triaxial and filled with substructure. It is hoped that streams or shells of stars produced by tidal disruption of stellar systems will provide precise measures of the gravitational potential to test these predictions. We develop a method for inferring the Galactic potential with tidal streams based on the idea that the stream stars were once close in phase space. Our method can flexibly adapt to any form for the Galactic potential: it works in phase-space rather than action-space and hence relies neither on our ability to derive actionsmore » nor on the integrability of the potential. Our model is probabilistic, with a likelihood function and priors on the parameters. The method can properly account for finite observational uncertainties and missing data dimensions. We test our method on synthetic data sets generated from N-body simulations of satellite disruption in a static, multi-component Milky Way, including a triaxial dark matter halo with observational uncertainties chosen to mimic current and near-future surveys of various stars. We find that with just eight well-measured stream stars, we can infer properties of a triaxial potential with precisions of the order of 5%-7%. Without proper motions, we obtain 10% constraints on most potential parameters and precisions around 5%-10% for recovering missing phase-space coordinates. These results are encouraging for the goal of using flexible, time-dependent potential models combined with larger data sets to unravel the detailed shape of the dark matter distribution around the Milky Way.« less

Method of analysis at the U.S. Geological Survey California Water Science Center, Sacramento Laboratory - determination of haloacetic acid formation potential, method validation, and quality-control practices

USGS Publications Warehouse

Zazzi, Barbara C.; Crepeau, Kathryn L.; Fram, Miranda S.; Bergamaschi, Brian A.

2005-01-01

An analytical method for the determination of haloacetic acid formation potential of water samples has been developed by the U.S. Geological Survey California Water Science Center Sacramento Laboratory. The haloacetic acid formation potential is measured by dosing water samples with chlorine under specified conditions of pH, temperature, incubation time, darkness, and residual-free chlorine. The haloacetic acids formed are bromochloroacetic acid, bromodichloroacetic acid, dibromochloroacetic acid, dibromoacetic acid, dichloroacetic acid, monobromoacetic acid, monochloroacetic acid, tribromoacetic acid, and trichloroacetic acid. They are extracted, methylated, and then analyzed using a gas chromatograph equipped with an electron capture detector. Method validation experiments were performed to determine the method accuracy, precision, and detection limit for each of the compounds. Method detection limits for these nine haloacetic acids ranged from 0.11 to 0.45 microgram per liter. Quality-control practices include the use of blanks, quality-control samples, calibration verification standards, surrogate recovery, internal standard, matrix spikes, and duplicates.

Rapid, Potentially Automatable, Method Extract Biomarkers for HPLC/ESI/MS/MS to Detect and Identify BW Agents

DTIC Science & Technology

1997-11-01

status can sometimes be reflected in the infectious potential or drug resistance of those pathogens. For example, in Mycobacterium tuberculosis ... Mycobacterium tuberculosis , its antibiotic resistance and prediction of pathogenicity amongst Mycobacterium spp. based on signature lipid biomarkers ...TITLE AND SUBTITLE Rapid, Potentially Automatable, Method Extract Biomarkers for HPLC/ESI/MS/MS to Detect and Identify BW Agents 5a. CONTRACT NUMBER 5b

GIS-based bivariate statistical techniques for groundwater potential analysis (an example of Iran)

NASA Astrophysics Data System (ADS)

Haghizadeh, Ali; Moghaddam, Davoud Davoudi; Pourghasemi, Hamid Reza

2017-12-01

Groundwater potential analysis prepares better comprehension of hydrological settings of different regions. This study shows the potency of two GIS-based data driven bivariate techniques namely statistical index (SI) and Dempster-Shafer theory (DST) to analyze groundwater potential in Broujerd region of Iran. The research was done using 11 groundwater conditioning factors and 496 spring positions. Based on the ground water potential maps (GPMs) of SI and DST methods, 24.22% and 23.74% of the study area is covered by poor zone of groundwater potential, and 43.93% and 36.3% of Broujerd region is covered by good and very good potential zones, respectively. The validation of outcomes displayed that area under the curve (AUC) of SI and DST techniques are 81.23% and 79.41%, respectively, which shows SI method has slightly a better performance than the DST technique. Therefore, SI and DST methods are advantageous to analyze groundwater capacity and scrutinize the complicated relation between groundwater occurrence and groundwater conditioning factors, which permits investigation of both systemic and stochastic uncertainty. Finally, it can be realized that these techniques are very beneficial for groundwater potential analyzing and can be practical for water-resource management experts.

Effective numerical method of spectral analysis of quantum graphs

NASA Astrophysics Data System (ADS)

Barrera-Figueroa, Víctor; Rabinovich, Vladimir S.

2017-05-01

We present in the paper an effective numerical method for the determination of the spectra of periodic metric graphs equipped by Schrödinger operators with real-valued periodic electric potentials as Hamiltonians and with Kirchhoff and Neumann conditions at the vertices. Our method is based on the spectral parameter power series method, which leads to a series representation of the dispersion equation, which is suitable for both analytical and numerical calculations. Several important examples demonstrate the effectiveness of our method for some periodic graphs of interest that possess potentials usually found in quantum mechanics.

A new approach to the Schrödinger equation with rational potentials

NASA Astrophysics Data System (ADS)

Dong, Ming-de; Chu, Jue-Hui

1984-04-01

A new analytic theory is established for the Schrödinger equation with a rational potential, including a complete classification of the regular eigenfunctions into three different types, an exact method of obtaining wavefunctions, an explicit formulation of the spectral equation (3 x 3 determinant) etc. All representations are exhibited in a unifying way via function-theoretic methods and therefore given in explicit form, in contrast to the prevailing discussion appealing to perturbation or variation methods or continued-fraction techniques. The irregular eigenfunctions at infinity can be obtained analogously and will be discussed separately as another solvable case for singular potentials.

Methodology for vocational psychodiagnostics of senior schoolchildren using information technologies

NASA Astrophysics Data System (ADS)

Bogdanovskaya, I. M.; Kosheleva, A. N.; Kiselev, P. B.; Davydova, Yu. A.

2017-01-01

The article identifies the role and main problems of vocational psychodiagnostics in modern socio-cultural conditions. It analyzes the potentials of information technologies in vocational psychodiagnostics of senior schoolchildren. The article describes the theoretical and methodological grounds, content and diagnostic potentials of the computerized method in vocational psychodiagnostics. The computerized method includes three blocks of sub-tests to identify intellectual potential, personal qualities, professional interests and values, career orientations, as well as subtests to analyze the specific life experience of senior schoolchildren. The results of diagnostics allow developing an integrated psychodiagnostic conclusion with recommendations. The article contains options of software architecture for the given method.

Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

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

Sundararaman, Ravishankar; Goddard, III, William A.; Arias, Tomas A.

First-principles calculations combining density-functional theory and continuum solvation models enable realistic theoretical modeling and design of electrochemical systems. When a reaction proceeds in such systems, the number of electrons in the portion of the system treated quantum mechanically changes continuously, with a balancing charge appearing in the continuum electrolyte. A grand-canonical ensemble of electrons at a chemical potential set by the electrode potential is therefore the ideal description of such systems that directly mimics the experimental condition. We present two distinct algorithms: a self-consistent field method and a direct variational free energy minimization method using auxiliary Hamiltonians (GC-AuxH), to solvemore » the Kohn-Sham equations of electronic density-functional theory directly in the grand canonical ensemble at fixed potential. Both methods substantially improve performance compared to a sequence of conventional fixed-number calculations targeting the desired potential, with the GC-AuxH method additionally exhibiting reliable and smooth exponential convergence of the grand free energy. Lastly, we apply grand-canonical density-functional theory to the under-potential deposition of copper on platinum from chloride-containing electrolytes and show that chloride desorption, not partial copper monolayer formation, is responsible for the second voltammetric peak.« less

Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry.

PubMed

Sundararaman, Ravishankar; Goddard, William A; Arias, Tomas A

2017-03-21

First-principles calculations combining density-functional theory and continuum solvation models enable realistic theoretical modeling and design of electrochemical systems. When a reaction proceeds in such systems, the number of electrons in the portion of the system treated quantum mechanically changes continuously, with a balancing charge appearing in the continuum electrolyte. A grand-canonical ensemble of electrons at a chemical potential set by the electrode potential is therefore the ideal description of such systems that directly mimics the experimental condition. We present two distinct algorithms: a self-consistent field method and a direct variational free energy minimization method using auxiliary Hamiltonians (GC-AuxH), to solve the Kohn-Sham equations of electronic density-functional theory directly in the grand canonical ensemble at fixed potential. Both methods substantially improve performance compared to a sequence of conventional fixed-number calculations targeting the desired potential, with the GC-AuxH method additionally exhibiting reliable and smooth exponential convergence of the grand free energy. Finally, we apply grand-canonical density-functional theory to the under-potential deposition of copper on platinum from chloride-containing electrolytes and show that chloride desorption, not partial copper monolayer formation, is responsible for the second voltammetric peak.

Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

DOE PAGES

Sundararaman, Ravishankar; Goddard, III, William A.; Arias, Tomas A.

2017-03-16

First-principles calculations combining density-functional theory and continuum solvation models enable realistic theoretical modeling and design of electrochemical systems. When a reaction proceeds in such systems, the number of electrons in the portion of the system treated quantum mechanically changes continuously, with a balancing charge appearing in the continuum electrolyte. A grand-canonical ensemble of electrons at a chemical potential set by the electrode potential is therefore the ideal description of such systems that directly mimics the experimental condition. We present two distinct algorithms: a self-consistent field method and a direct variational free energy minimization method using auxiliary Hamiltonians (GC-AuxH), to solvemore » the Kohn-Sham equations of electronic density-functional theory directly in the grand canonical ensemble at fixed potential. Both methods substantially improve performance compared to a sequence of conventional fixed-number calculations targeting the desired potential, with the GC-AuxH method additionally exhibiting reliable and smooth exponential convergence of the grand free energy. Lastly, we apply grand-canonical density-functional theory to the under-potential deposition of copper on platinum from chloride-containing electrolytes and show that chloride desorption, not partial copper monolayer formation, is responsible for the second voltammetric peak.« less

Symmetric and anti-symmetric LS hyperon potentials from lattice QCD

NASA Astrophysics Data System (ADS)

Ishii, Noriyoshi; Murano, Keiko; Nemura, Hidekatsu; Sasaki, Kenji; Inoue, Takashi; HAL QCD Collaboration

2014-09-01

We present recent results of odd-parity hyperon-hyperon potentials from lattice QCD. By using HAL QCD method, we generate hyperon-hyperon potentials from Nambu-Bethe-Salpeter (NBS) wave functions generated by lattice QCD simulation in the flavor SU(3) limit. Potentials in the irreducible flavor SU(3) representations are combined to make a Lambda-N potential which has a strong symmetric LS potential and a weak anti-symmetric LS potential. We discuss a possible cancellation between symmetric and anti-symmetric LS (Lambda-N) potentials after the coupled Sigma-N sector is integrated out. We present recent results of odd-parity hyperon-hyperon potentials from lattice QCD. By using HAL QCD method, we generate hyperon-hyperon potentials from Nambu-Bethe-Salpeter (NBS) wave functions generated by lattice QCD simulation in the flavor SU(3) limit. Potentials in the irreducible flavor SU(3) representations are combined to make a Lambda-N potential which has a strong symmetric LS potential and a weak anti-symmetric LS potential. We discuss a possible cancellation between symmetric and anti-symmetric LS (Lambda-N) potentials after the coupled Sigma-N sector is integrated out. This work is supported by JSPS KAKENHI Grant Number 25400244.

Realizing the Potential of Mobile Mental Health: New Methods for New Data in Psychiatry

PubMed Central

Staples, Patrick; Onnela, Jukka-Pekka

2015-01-01

Smartphones are now ubiquitous and can be harnessed to offer psychiatry a wealth of real-time data regarding patient behavior, self-reported symptoms, and even physiology. The data collected from smartphones meet the three criteria of big data: velocity, volume, and variety. Although these data have tremendous potential, transforming them into clinically valid and useful information requires using new tools and methods as a part of assessment in psychiatry. In this paper, we introduce and explore numerous analytical methods and tools from the computational and statistical sciences that appear readily applicable to psychiatric data collected using smartphones. By matching smartphone data with appropriate statistical methods, psychiatry can better realize the potential of mobile mental health and empower both patients and providers with novel clinical tools. PMID:26073363

Ocean Wave Energy Estimation Using Active Satellite Imagery as a Solution of Energy Scarce in Indonesia Case Study: Poteran Island's Water, Madura

NASA Astrophysics Data System (ADS)

Nadzir, Z. A.; Karondia, L. A.; Jaelani, L. M.; Sulaiman, A.; Pamungkas, A.; Koenhardono, E. S.; Sulisetyono, A.

2015-10-01

Ocean wave energy is one of the ORE (Ocean Renewable Energies) sources, which potential, in which this energy has several advantages over fossil energy and being one of the most researched energy in developed countries nowadays. One of the efforts for mapping ORE potential is by computing energy potential generated from ocean wave, symbolized by Watt per area unit using various methods of observation. SAR (Synthetic Aperture Radar) is one of the hyped and most developed Remote Sensing method used to monitor and map the ocean wave energy potential effectively and fast. SAR imagery processing can be accomplished not only in remote sensing data applications, but using Matrices processing application as well such as MATLAB that utilizing Fast Fourier Transform and Band-Pass Filtering methods undergoing Pre-Processing stage. In this research, the processing and energy estimation from ALOSPALSAR satellite imagery acquired on the 5/12/2009 was accomplished using 2 methods (i.e Magnitude and Wavelength). This resulted in 9 potential locations of ocean wave energy between 0-228 W/m2, and 7 potential locations with ranged value between 182-1317 W/m2. After getting through buffering process with value of 2 km (to facilitate the construction of power plant installation), 9 sites of location were estimated to be the most potential location of ocean wave energy generation in the ocean with average depth of 8.058 m and annual wind speed of 6.553 knot.

Application of the string method to the study of critical nuclei in capillary condensation.

PubMed

Qiu, Chunyin; Qian, Tiezheng; Ren, Weiqing

2008-10-21

We adopt a continuum description for liquid-vapor phase transition in the framework of mean-field theory and use the string method to numerically investigate the critical nuclei for capillary condensation in a slit pore. This numerical approach allows us to determine the critical nuclei corresponding to saddle points of the grand potential function in which the chemical potential is given in the beginning. The string method locates the minimal energy path (MEP), which is the most probable transition pathway connecting two metastable/stable states in configuration space. From the MEP, the saddle point is determined and the corresponding energy barrier also obtained (for grand potential). Moreover, the MEP shows how the new phase (liquid) grows out of the old phase (vapor) along the most probable transition pathway, from the birth of a critical nucleus to its consequent expansion. Our calculations run from partial wetting to complete wetting with a variable strength of attractive wall potential. In the latter case, the string method presents a unified way for computing the critical nuclei, from film formation at solid surface to bulk condensation via liquid bridge. The present application of the string method to the numerical study of capillary condensation shows the great power of this method in evaluating the critical nuclei in various liquid-vapor phase transitions.

Sources of method bias in social science research and recommendations on how to control it.

PubMed

Podsakoff, Philip M; MacKenzie, Scott B; Podsakoff, Nathan P

2012-01-01

Despite the concern that has been expressed about potential method biases, and the pervasiveness of research settings with the potential to produce them, there is disagreement about whether they really are a problem for researchers in the behavioral sciences. Therefore, the purpose of this review is to explore the current state of knowledge about method biases. First, we explore the meaning of the terms "method" and "method bias" and then we examine whether method biases influence all measures equally. Next, we review the evidence of the effects that method biases have on individual measures and on the covariation between different constructs. Following this, we evaluate the procedural and statistical remedies that have been used to control method biases and provide recommendations for minimizing method bias.

The current matrix elements from HAL QCD method

NASA Astrophysics Data System (ADS)

Watanabe, Kai; Ishii, Noriyoshi

2018-03-01

HAL QCD method is a method to construct a potential (HAL QCD potential) that reproduces the NN scattering phase shift faithful to the QCD. The HAL QCD potential is obtained from QCD by eliminating the degrees of freedom of quarks and gluons and leaving only two particular hadrons. Therefor, in the effective quantum mechanics of two nucleons defined by HAL QCD potential, the conserved current consists not only of the nucleon current but also an extra current originating from the potential (two-body current). Though the form of the two-body current is closely related to the potential, it is not straight forward to extract the former from the latter. In this work, we derive the the current matrix element formula in the quantum mechanics defined by the HAL QCD potential. As a first step, we focus on the non-relativistic case. To give an explicit example, we consider a second quantized non-relativistic two-channel coupling model which we refer to as the original model. From the original model, the HAL QCD potential for the open channel is constructed by eliminating the closed channel in the elastic two-particle scattering region. The current matrix element formula is derived by demanding the effective quantum mechanics defined by the HAL QCD potential to respond to the external field in the same way as the original two-channel coupling model.

Methods for Developing Evidence Reviews in Short Periods of Time: A Scoping Review

PubMed Central

Abou-Setta, Ahmed M.; Jeyaraman, Maya; Attia, Abdelhamid; Al-Inany, Hesham G.; Ferri, Mauricio; Ansari, Mohammed T.; Garritty, Chantelle M.; Bond, Kenneth; Norris, Susan L.

2016-01-01

Introduction Rapid reviews (RR), using abbreviated systematic review (SR) methods, are becoming more popular among decision-makers. This World Health Organization commissioned study sought to summarize RR methods, identify differences, and highlight potential biases between RR and SR. Methods Review of RR methods (Key Question 1 [KQ1]), meta-epidemiologic studies comparing reliability/ validity of RR and SR methods (KQ2), and their potential associated biases (KQ3). We searched Medline, EMBASE, Cochrane Library, grey literature, and checked reference lists, used personal contacts, and crowdsourcing (e.g. email listservs). Selection and data extraction was conducted by one reviewer (KQ1) or two reviewers independently (KQ2-3). Results Across all KQs, we identified 42,743 citations through the literature searches. KQ1: RR methods from 29 organizations were reviewed. There was no consensus on which aspects of the SR process to abbreviate. KQ2: Studies comparing the conclusions of RR and SR (n = 9) found them to be generally similar. Where major differences were identified, it was attributed to the inclusion of evidence from different sources (e.g. searching different databases or including different study designs). KQ3: Potential biases introduced into the review process were well-identified although not necessarily supported by empirical evidence, and focused mainly on selective outcome reporting and publication biases. Conclusion RR approaches are context and organization specific. Existing comparative evidence has found similar conclusions derived from RR and SR, but there is a lack of evidence comparing the potential of bias in both evidence synthesis approaches. Further research and decision aids are needed to help decision makers and reviewers balance the benefits of providing timely evidence with the potential for biased findings. PMID:27930662

A new method for registration of kinesthetic evoked potentials for studies of proprioceptive sensitivity in normal subjects and patients with organic lesions in the brain.

PubMed

Gordeev, S A; Voronin, S G

2015-01-01

The proprioceptive sensitivity of healthy volunteers and convalescents after acute cerebrovascular episodes was studied by a new neurophysiological method for registration of kinesthetic evoked potentials emerging in response to passive 50(o) bending of the hand in the wrist joint with the angular acceleration of 350 rad/sec(2). Kinesthetic evoked potentials were recorded above the somatosensory cortex projection areas in the hemispheres contra- and ipsilateral to the stimulated limb. The patients exhibited significantly longer latencies and lesser amplitudes of the early components of response in the involved hemisphere in comparison with normal subjects. The method for registration of the kinesthetic evoked potentials allows a more detailed study of the mechanisms of kinesthetic sensitivity in health and in organic involvement of the brain.

Neural Network and Nearest Neighbor Algorithms for Enhancing Sampling of Molecular Dynamics.

PubMed

Galvelis, Raimondas; Sugita, Yuji

2017-06-13

The free energy calculations of complex chemical and biological systems with molecular dynamics (MD) are inefficient due to multiple local minima separated by high-energy barriers. The minima can be escaped using an enhanced sampling method such as metadynamics, which apply bias (i.e., importance sampling) along a set of collective variables (CV), but the maximum number of CVs (or dimensions) is severely limited. We propose a high-dimensional bias potential method (NN2B) based on two machine learning algorithms: the nearest neighbor density estimator (NNDE) and the artificial neural network (ANN) for the bias potential approximation. The bias potential is constructed iteratively from short biased MD simulations accounting for correlation among CVs. Our method is capable of achieving ergodic sampling and calculating free energy of polypeptides with up to 8-dimensional bias potential.

Interaction Analysis through Proteomic Phage Display

PubMed Central

2014-01-01

Phage display is a powerful technique for profiling specificities of peptide binding domains. The method is suited for the identification of high-affinity ligands with inhibitor potential when using highly diverse combinatorial peptide phage libraries. Such experiments further provide consensus motifs for genome-wide scanning of ligands of potential biological relevance. A complementary but considerably less explored approach is to display expression products of genomic DNA, cDNA, open reading frames (ORFs), or oligonucleotide libraries designed to encode defined regions of a target proteome on phage particles. One of the main applications of such proteomic libraries has been the elucidation of antibody epitopes. This review is focused on the use of proteomic phage display to uncover protein-protein interactions of potential relevance for cellular function. The method is particularly suited for the discovery of interactions between peptide binding domains and their targets. We discuss the largely unexplored potential of this method in the discovery of domain-motif interactions of potential biological relevance. PMID:25295249

Inversion of potential field data using the finite element method on parallel computers

NASA Astrophysics Data System (ADS)

Gross, L.; Altinay, C.; Shaw, S.

2015-11-01

In this paper we present a formulation of the joint inversion of potential field anomaly data as an optimization problem with partial differential equation (PDE) constraints. The problem is solved using the iterative Broyden-Fletcher-Goldfarb-Shanno (BFGS) method with the Hessian operator of the regularization and cross-gradient component of the cost function as preconditioner. We will show that each iterative step requires the solution of several PDEs namely for the potential fields, for the adjoint defects and for the application of the preconditioner. In extension to the traditional discrete formulation the BFGS method is applied to continuous descriptions of the unknown physical properties in combination with an appropriate integral form of the dot product. The PDEs can easily be solved using standard conforming finite element methods (FEMs) with potentially different resolutions. For two examples we demonstrate that the number of PDE solutions required to reach a given tolerance in the BFGS iteration is controlled by weighting regularization and cross-gradient but is independent of the resolution of PDE discretization and that as a consequence the method is weakly scalable with the number of cells on parallel computers. We also show a comparison with the UBC-GIF GRAV3D code.

An Excel‐based implementation of the spectral method of action potential alternans analysis

PubMed Central

Pearman, Charles M.

2014-01-01

Abstract Action potential (AP) alternans has been well established as a mechanism of arrhythmogenesis and sudden cardiac death. Proper interpretation of AP alternans requires a robust method of alternans quantification. Traditional methods of alternans analysis neglect higher order periodicities that may have greater pro‐arrhythmic potential than classical 2:1 alternans. The spectral method of alternans analysis, already widely used in the related study of microvolt T‐wave alternans, has also been used to study AP alternans. Software to meet the specific needs of AP alternans analysis is not currently available in the public domain. An AP analysis tool is implemented here, written in Visual Basic for Applications and using Microsoft Excel as a shell. This performs a sophisticated analysis of alternans behavior allowing reliable distinction of alternans from random fluctuations, quantification of alternans magnitude, and identification of which phases of the AP are most affected. In addition, the spectral method has been adapted to allow detection and quantification of higher order regular oscillations. Analysis of action potential morphology is also performed. A simple user interface enables easy import, analysis, and export of collated results. PMID:25501439

Evaluating Ethanol-based Sample Preservation to Facilitate Use of DNA Barcoding in Routine Freshwater Biomonitoring Programs Using Benthic Macroinvertebrates

EPA Science Inventory

Molecular methods, such as DNA barcoding, have the potential in enhance biomonitoring programs worldwide. Altering routinely used sample preservation methods to protect DNA from degradation may pose a potential impediment to application of DNA barcoding and metagenomics for biom...

The Location of Sources of Human Computer Processed Cerebral Potentials for the Automated Assessment of Visual Field Impairment

PubMed Central

Leisman, Gerald; Ashkenazi, Maureen

1979-01-01

Objective psychophysical techniques for investigating visual fields are described. The paper concerns methods for the collection and analysis of evoked potentials using a small laboratory computer and provides efficient methods for obtaining information about the conduction pathways of the visual system.

An Effective Method for Detecting Potential Woodland Vernal Pools Using High-Resolution LiDAR Data and Aerial Imagery

EPA Science Inventory

Effective conservation of woodland vernal pools – important components of regional amphibian diversity and ecosystem services – depends on locating and mapping these pools accurately. Current methods for identifying potential vernal pools are primarily based on visual interpretat...

Miscellaneous methods for measuring matric or water potential

USGS Publications Warehouse

Scanlon, Bridget R.; Andraski, Brian J.; Bilskie, Jim; Dane, Jacob H.; Topp, G. Clarke

2002-01-01

A variety of techniques to measure matric potential or water potential in the laboratory and in the field are described in this section. The techniques described herein require equilibration of some medium whose matric or water potential can be determined from previous calibration or can be measured directly. Under equilibrium conditions the matric or water potential of the medium is equal to that of the soil. The techniques can be divided into: (i) those that measure matric potential and (ii) those that measure water potential (sum of matric and osmotic potentials). Matric potential is determined when the sensor matrix is in direct contact with the soil, so salts are free to diffuse in or out of the sensor matrix, and the equilibrium measurement therefore reflects matric forces acting on the water. Water potential is determined when the sensor is separated from the soil by a vapor gap, so salts are not free to move in or out of the sensor, and the equilibrium measurement reflects the sum of the matric and osmotic forces acting on the water.Seven different techniques are described in this section. Those that measure matric potential include (i) heat dissipation sensors, (ii) electrical resistance sensors, (iii) frequency domain and time domain sensors, and (iv) electro-optical switches. A method that can be used to measure matric potential or water potential is the (v) filter paper method. Techniques that measure water potential include (vi) the Dew Point Potentiameter (Decagon Devices, Inc., Pullman, WA1) (water activity meter) and (vii) vapor equilibration.The first four techniques are electronically based methods for measuring matric potential. Heat dissipation sensors and electrical resistance sensors infer matric potential from previously determined calibration relations between sensor heat dissipation or electrical resistance and matric potential. Frequency-domain and timedomain matric potential sensors measure water content, which is related to matric potential of the sensor through calibration. Electro-optical switches measure changes in light transmission through thin, nylon filters as they absorb or desorb water in response to changes in matric potential. Heat dissipation sensors and electrical resistance sensors are used primarily in the field to provide information on matric potential. Frequency domain matric potential sensors are new and have not been widely used. Time domain matric potential sensors and electro-optical switches are new and have not been commercialized. For the fifth technique, filter paper is used as the standard matrix. The filter paper technique measures matric potential when the filter paper is in direct contact with soil or water potential when separated from soil by a vapor gap. The Dew Point Potentiameter calculates water potential from the measured dew point and sample temperature. The vapor equilibration technique involves equilibration of soil samples with salt solutions of known osmotic potential. The filter paper, Dew Point Potentiameter, and vapor equilibration techniques are generally used in the laboratory to measure water potential of disturbed field samples or to measure water potential for water retention functions.

Daily air temperature interpolated at high spatial resolution over a large mountainous region

USGS Publications Warehouse

Dodson, R.; Marks, D.

1997-01-01

Two methods are investigated for interpolating daily minimum and maximum air temperatures (Tmin and Tmax) at a 1 km spatial resolution over a large mountainous region (830 000 km2) in the U.S. Pacific Northwest. The methods were selected because of their ability to (1) account for the effect of elevation on temperature and (2) efficiently handle large volumes of data. The first method, the neutral stability algorithm (NSA), used the hydrostatic and potential temperature equations to convert measured temperatures and elevations to sea-level potential temperatures. The potential temperatures were spatially interpolated using an inverse-squared-distance algorithm and then mapped to the elevation surface of a digital elevation model (DEM). The second method, linear lapse rate adjustment (LLRA), involved the same basic procedure as the NSA, but used a constant linear lapse rate instead of the potential temperature equation. Cross-validation analyses were performed using the NSA and LLRA methods to interpolate Tmin and Tmax each day for the 1990 water year, and the methods were evaluated based on mean annual interpolation error (IE). The NSA method showed considerable bias for sites associated with vertical extrapolation. A correction based on climate station/grid cell elevation differences was developed and found to successfully remove the bias. The LLRA method was tested using 3 lapse rates, none of which produced a serious extrapolation bias. The bias-adjusted NSA and the 3 LLRA methods produced almost identical levels of accuracy (mean absolute errors between 1.2 and 1.3??C), and produced very similar temperature surfaces based on image difference statistics. In terms of accuracy, speed, and ease of implementation, LLRA was chosen as the best of the methods tested.

Derivation of aerodynamic kernel functions

NASA Technical Reports Server (NTRS)

Dowell, E. H.; Ventres, C. S.

1973-01-01

The method of Fourier transforms is used to determine the kernel function which relates the pressure on a lifting surface to the prescribed downwash within the framework of Dowell's (1971) shear flow model. This model is intended to improve upon the potential flow aerodynamic model by allowing for the aerodynamic boundary layer effects neglected in the potential flow model. For simplicity, incompressible, steady flow is considered. The proposed method is illustrated by deriving known results from potential flow theory.

Time delayed Ensemble Nudging Method

NASA Astrophysics Data System (ADS)

An, Zhe; Abarbanel, Henry

Optimal nudging method based on time delayed embedding theory has shows potentials on analyzing and data assimilation in previous literatures. To extend the application and promote the practical implementation, new nudging assimilation method based on the time delayed embedding space is presented and the connection with other standard assimilation methods are studied. Results shows the incorporating information from the time series of data can reduce the sufficient observation needed to preserve the quality of numerical prediction, making it a potential alternative in the field of data assimilation of large geophysical models.

Metastable Autoionizing States of Molecules and Radicals in Highly Energetic Environment

DTIC Science & Technology

2016-03-22

electronic states. The specific aims are to develop and calibrate complex-scaled equation-of-motion coupled cluster (cs-EOM- CC ) and CAP (complex...absorbing potential) augmented EOM- CC methods. We have implemented and benchmarked cs-EOM-CCSD and CAP- augmented EOM-CCSD methods for excitation energies...motion coupled cluster (cs-EOM- CC ) and CAP (complex absorbing potential) augmented EOM- CC methods. We have implemented and benchmarked cs-EOM-CCSD and

Estimation of the zeta potential and the dielectric constant using velocity measurements in the electroosmotic flows.

PubMed

Park, H M; Hong, S M

2006-12-15

In this paper we develop a method for the determination of the zeta potential zeta and the dielectric constant epsilon by exploiting velocity measurements of the electroosmotic flow in microchannels. The inverse problem is solved through the minimization of a performance function utilizing the conjugate gradient method. The present method is found to estimate zeta and epsilon with reasonable accuracy even with noisy velocity measurements.

Intracellular recording of action potentials by nanopillar electroporation.

PubMed

Xie, Chong; Lin, Ziliang; Hanson, Lindsey; Cui, Yi; Cui, Bianxiao

2012-02-12

Action potentials have a central role in the nervous system and in many cellular processes, notably those involving ion channels. The accurate measurement of action potentials requires efficient coupling between the cell membrane and the measuring electrodes. Intracellular recording methods such as patch clamping involve measuring the voltage or current across the cell membrane by accessing the cell interior with an electrode, allowing both the amplitude and shape of the action potentials to be recorded faithfully with high signal-to-noise ratios. However, the invasive nature of intracellular methods usually limits the recording time to a few hours, and their complexity makes it difficult to simultaneously record more than a few cells. Extracellular recording methods, such as multielectrode arrays and multitransistor arrays, are non-invasive and allow long-term and multiplexed measurements. However, extracellular recording sacrifices the one-to-one correspondence between the cells and electrodes, and also suffers from significantly reduced signal strength and quality. Extracellular techniques are not, therefore, able to record action potentials with the accuracy needed to explore the properties of ion channels. As a result, the pharmacological screening of ion-channel drugs is usually performed by low-throughput intracellular recording methods. The use of nanowire transistors, nanotube-coupled transistors and micro gold-spine and related electrodes can significantly improve the signal strength of recorded action potentials. Here, we show that vertical nanopillar electrodes can record both the extracellular and intracellular action potentials of cultured cardiomyocytes over a long period of time with excellent signal strength and quality. Moreover, it is possible to repeatedly switch between extracellular and intracellular recording by nanoscale electroporation and resealing processes. Furthermore, vertical nanopillar electrodes can detect subtle changes in action potentials induced by drugs that target ion channels.

Intracellular recording of action potentials by nanopillar electroporation

NASA Astrophysics Data System (ADS)

Xie, Chong; Lin, Ziliang; Hanson, Lindsey; Cui, Yi; Cui, Bianxiao

2012-03-01

Action potentials have a central role in the nervous system and in many cellular processes, notably those involving ion channels. The accurate measurement of action potentials requires efficient coupling between the cell membrane and the measuring electrodes. Intracellular recording methods such as patch clamping involve measuring the voltage or current across the cell membrane by accessing the cell interior with an electrode, allowing both the amplitude and shape of the action potentials to be recorded faithfully with high signal-to-noise ratios. However, the invasive nature of intracellular methods usually limits the recording time to a few hours, and their complexity makes it difficult to simultaneously record more than a few cells. Extracellular recording methods, such as multielectrode arrays and multitransistor arrays, are non-invasive and allow long-term and multiplexed measurements. However, extracellular recording sacrifices the one-to-one correspondence between the cells and electrodes, and also suffers from significantly reduced signal strength and quality. Extracellular techniques are not, therefore, able to record action potentials with the accuracy needed to explore the properties of ion channels. As a result, the pharmacological screening of ion-channel drugs is usually performed by low-throughput intracellular recording methods. The use of nanowire transistors, nanotube-coupled transistors and micro gold-spine and related electrodes can significantly improve the signal strength of recorded action potentials. Here, we show that vertical nanopillar electrodes can record both the extracellular and intracellular action potentials of cultured cardiomyocytes over a long period of time with excellent signal strength and quality. Moreover, it is possible to repeatedly switch between extracellular and intracellular recording by nanoscale electroporation and resealing processes. Furthermore, vertical nanopillar electrodes can detect subtle changes in action potentials induced by drugs that target ion channels.

Joint inversion of hydraulic head and self-potential data associated with harmonic pumping tests

NASA Astrophysics Data System (ADS)

Soueid Ahmed, A.; Jardani, A.; Revil, A.; Dupont, J. P.

2016-09-01

Harmonic pumping tests consist in stimulating an aquifer by the means of hydraulic stimulations at some discrete frequencies. The inverse problem consisting in retrieving the hydraulic properties is inherently ill posed and is usually underdetermined when considering the number of well head data available in field conditions. To better constrain this inverse problem, we add self-potential data recorded at the ground surface to the head data. The self-potential method is a passive geophysical method. Its signals are generated by the groundwater flow through an electrokinetic coupling. We showed using a 3-D saturated unconfined synthetic aquifer that the self-potential method significantly improves the results of the harmonic hydraulic tomography. The hydroelectric forward problem is obtained by solving first the Richards equation, describing the groundwater flow, and then using the result in an electrical Poisson equation describing the self-potential problem. The joint inversion problem is solved using a reduction model based on the principal component geostatistical approach. In this method, the large prior covariance matrix is truncated and replaced by its low-rank approximation, allowing thus for notable computational time and storage savings. Three test cases are studied, to assess the validity of our approach. In the first test, we show that when the number of harmonic stimulations is low, combining the harmonic hydraulic and self-potential data does not improve the inversion results. In the second test where enough harmonic stimulations are performed, a significant improvement of the hydraulic parameters is observed. In the last synthetic test, we show that the electrical conductivity field required to invert the self-potential data can be determined with enough accuracy using an electrical resistivity tomography survey using the same electrodes configuration as used for the self-potential investigation.

Precise determination of lattice phase shifts and mixing angles

DOE PAGES

Lu, Bing -Nan; Lähde, Timo A.; Lee, Dean; ...

2016-07-09

Here, we introduce a general and accurate method for determining lattice phase shifts and mixing angles, which is applicable to arbitrary, non-cubic lattices. Our method combines angular momentum projection, spherical wall boundaries and an adjustable auxiliary potential. This allows us to construct radial lattice wave functions and to determine phase shifts at arbitrary energies. For coupled partial waves, we use a complex-valued auxiliary potential that breaks time-reversal invariance. We benchmark our method using a system of two spin-1/2 particles interacting through a finite-range potential with a strong tensor component. We are able to extract phase shifts and mixing angles formore » all angular momenta and energies, with precision greater than that of extant methods. We discuss a wide range of applications from nuclear lattice simulations to optical lattice experiments.« less

Global accuracy estimates of point and mean undulation differences obtained from gravity disturbances, gravity anomalies and potential coefficients

NASA Technical Reports Server (NTRS)

Jekeli, C.

1979-01-01

Through the method of truncation functions, the oceanic geoid undulation is divided into two constituents: an inner zone contribution expressed as an integral of surface gravity disturbances over a spherical cap; and an outer zone contribution derived from a finite set of potential harmonic coefficients. Global, average error estimates are formulated for undulation differences, thereby providing accuracies for a relative geoid. The error analysis focuses on the outer zone contribution for which the potential coefficient errors are modeled. The method of computing undulations based on gravity disturbance data for the inner zone is compared to the similar, conventional method which presupposes gravity anomaly data within this zone.

A constructive model potential method for atomic interactions

NASA Technical Reports Server (NTRS)

Bottcher, C.; Dalgarno, A.

1974-01-01

A model potential method is presented that can be applied to many electron single centre and two centre systems. The development leads to a Hamiltonian with terms arising from core polarization that depend parametrically upon the positions of the valence electrons. Some of the terms have been introduced empirically in previous studies. Their significance is clarified by an analysis of a similar model in classical electrostatics. The explicit forms of the expectation values of operators at large separations of two atoms given by the model potential method are shown to be equivalent to the exact forms when the assumption is made that the energy level differences of one atom are negligible compared to those of the other.

Exponential integrators in time-dependent density-functional calculations

NASA Astrophysics Data System (ADS)

Kidd, Daniel; Covington, Cody; Varga, Kálmán

2017-12-01

The integrating factor and exponential time differencing methods are implemented and tested for solving the time-dependent Kohn-Sham equations. Popular time propagation methods used in physics, as well as other robust numerical approaches, are compared to these exponential integrator methods in order to judge the relative merit of the computational schemes. We determine an improvement in accuracy of multiple orders of magnitude when describing dynamics driven primarily by a nonlinear potential. For cases of dynamics driven by a time-dependent external potential, the accuracy of the exponential integrator methods are less enhanced but still match or outperform the best of the conventional methods tested.

Likelihood-based methods for evaluating principal surrogacy in augmented vaccine trials.

PubMed

Liu, Wei; Zhang, Bo; Zhang, Hui; Zhang, Zhiwei

2017-04-01

There is growing interest in assessing immune biomarkers, which are quick to measure and potentially predictive of long-term efficacy, as surrogate endpoints in randomized, placebo-controlled vaccine trials. This can be done under a principal stratification approach, with principal strata defined using a subject's potential immune responses to vaccine and placebo (the latter may be assumed to be zero). In this context, principal surrogacy refers to the extent to which vaccine efficacy varies across principal strata. Because a placebo recipient's potential immune response to vaccine is unobserved in a standard vaccine trial, augmented vaccine trials have been proposed to produce the information needed to evaluate principal surrogacy. This article reviews existing methods based on an estimated likelihood and a pseudo-score (PS) and proposes two new methods based on a semiparametric likelihood (SL) and a pseudo-likelihood (PL), for analyzing augmented vaccine trials. Unlike the PS method, the SL method does not require a model for missingness, which can be advantageous when immune response data are missing by happenstance. The SL method is shown to be asymptotically efficient, and it performs similarly to the PS and PL methods in simulation experiments. The PL method appears to have a computational advantage over the PS and SL methods.

STOCK Mechanics:. a General Theory and Method of Energy Conservation with Applications on Djia

NASA Astrophysics Data System (ADS)

Tuncay, Çağlar

A new method, based on the original theory of conservation of sum of kinetic and potential energy defined for prices is proposed and applied on the Dow Jones Industrials Average (DJIA). The general trends averaged over months or years gave a roughly conserved total energy, with three different potential energies, i.e., positive definite quadratic, negative definite quadratic and linear potential energy for exponential rises (and falls), sinusoidal oscillations and parabolic trajectories, respectively. Corresponding expressions for force (impact) are also given.

Analytical solution of Schrödinger equation in minimal length formalism for trigonometric potential using hypergeometry method

NASA Astrophysics Data System (ADS)

Nurhidayati, I.; Suparmi, A.; Cari, C.

2018-03-01

The Schrödinger equation has been extended by applying the minimal length formalism for trigonometric potential. The wave function and energy spectra were used to describe the behavior of subatomic particle. The wave function and energy spectra were obtained by using hypergeometry method. The result showed that the energy increased by the increasing both of minimal length parameter and the potential parameter. The energy were calculated numerically using MatLab.

Spin and Pseudospin Symmetries of Hellmann Potential with Three Tensor Interactions Using Nikiforov-Uvarov Method

NASA Astrophysics Data System (ADS)

Akpan, N. Ikot; Hassan, Hassanabadi; Tamunoimi, M. Abbey

2015-12-01

The Dirac equation with Hellmann potential is presented in the presence of Coulomb-like tensor (CLT), Yukawa-like tensor (YLT), and Hulthen-type tensor (HLT) interactions by using Nikiforov-Uvarov method. The bound state energy spectra and the radial wave functions are obtained approximately within the framework of spin and pseudospin symmetries limit. We have also reported some numerical results and figures to show the effects of the tensor interactions. Special cases of the potential are also discussed.

Introducing a new family of short-range potentials and their numerical solutions using the asymptotic iteration method

NASA Astrophysics Data System (ADS)

Assi, I. A.; Sous, A. J.

2018-05-01

The goal of this work is to derive a new class of short-range potentials that could have a wide range of physical applications, specially in molecular physics. The tridiagonal representation approach has been developed beyond its limitations to produce new potentials by requiring the representation of the Schrödinger wave operator to be multidiagonal and symmetric. This produces a family of Hulthén potentials that has a specific structure, as mentioned in the introduction. As an example, we have solved the nonrelativistic wave equation for the new four-parameter short-range screening potential numerically using the asymptotic iteration method, where we tabulated the eigenvalues for both s -wave and arbitrary l -wave cases in tables.

A Coarse-Grained Elastic Network Atom Contact Model and Its Use in the Simulation of Protein Dynamics and the Prediction of the Effect of Mutations

PubMed Central

Frappier, Vincent; Najmanovich, Rafael J.

2014-01-01

Normal mode analysis (NMA) methods are widely used to study dynamic aspects of protein structures. Two critical components of NMA methods are coarse-graining in the level of simplification used to represent protein structures and the choice of potential energy functional form. There is a trade-off between speed and accuracy in different choices. In one extreme one finds accurate but slow molecular-dynamics based methods with all-atom representations and detailed atom potentials. On the other extreme, fast elastic network model (ENM) methods with Cα−only representations and simplified potentials that based on geometry alone, thus oblivious to protein sequence. Here we present ENCoM, an Elastic Network Contact Model that employs a potential energy function that includes a pairwise atom-type non-bonded interaction term and thus makes it possible to consider the effect of the specific nature of amino-acids on dynamics within the context of NMA. ENCoM is as fast as existing ENM methods and outperforms such methods in the generation of conformational ensembles. Here we introduce a new application for NMA methods with the use of ENCoM in the prediction of the effect of mutations on protein stability. While existing methods are based on machine learning or enthalpic considerations, the use of ENCoM, based on vibrational normal modes, is based on entropic considerations. This represents a novel area of application for NMA methods and a novel approach for the prediction of the effect of mutations. We compare ENCoM to a large number of methods in terms of accuracy and self-consistency. We show that the accuracy of ENCoM is comparable to that of the best existing methods. We show that existing methods are biased towards the prediction of destabilizing mutations and that ENCoM is less biased at predicting stabilizing mutations. PMID:24762569

Accuracy of Protein Embedding Potentials: An Analysis in Terms of Electrostatic Potentials.

PubMed

Olsen, Jógvan Magnus Haugaard; List, Nanna Holmgaard; Kristensen, Kasper; Kongsted, Jacob

2015-04-14

Quantum-mechanical embedding methods have in recent years gained significant interest and may now be applied to predict a wide range of molecular properties calculated at different levels of theory. To reach a high level of accuracy in embedding methods, both the electronic structure model of the active region and the embedding potential need to be of sufficiently high quality. In fact, failures in quantum mechanics/molecular mechanics (QM/MM)-based embedding methods have often been associated with the QM/MM methodology itself; however, in many cases the reason for such failures is due to the use of an inaccurate embedding potential. In this paper, we investigate in detail the quality of the electronic component of embedding potentials designed for calculations on protein biostructures. We show that very accurate explicitly polarizable embedding potentials may be efficiently designed using fragmentation strategies combined with single-fragment ab initio calculations. In fact, due to the self-interaction error in Kohn-Sham density functional theory (KS-DFT), use of large full-structure quantum-mechanical calculations based on conventional (hybrid) functionals leads to less accurate embedding potentials than fragment-based approaches. We also find that standard protein force fields yield poor embedding potentials, and it is therefore not advisable to use such force fields in general QM/MM-type calculations of molecular properties other than energies and structures.

Electro-quasistatic analysis of an electrostatic induction micromotor using the cell method.

PubMed

Monzón-Verona, José Miguel; Santana-Martín, Francisco Jorge; García-Alonso, Santiago; Montiel-Nelson, Juan Antonio

2010-01-01

An electro-quasistatic analysis of an induction micromotor has been realized by using the Cell Method. We employed the direct Finite Formulation (FF) of the electromagnetic laws, hence, avoiding a further discretization. The Cell Method (CM) is used for solving the field equations at the entire domain (2D space) of the micromotor. We have reformulated the field laws in a direct FF and analyzed physical quantities to make explicit the relationship between magnitudes and laws. We applied a primal-dual barycentric discretization of the 2D space. The electric potential has been calculated on each node of the primal mesh using CM. For verification purpose, an analytical electric potential equation is introduced as reference. In frequency domain, results demonstrate the error in calculating potential quantity is neglected (<3‰). In time domain, the potential value in transient state tends to the steady state value.

Electro-Quasistatic Analysis of an Electrostatic Induction Micromotor Using the Cell Method

PubMed Central

Monzón-Verona, José Miguel; Santana-Martín, Francisco Jorge; García–Alonso, Santiago; Montiel-Nelson, Juan Antonio

2010-01-01

An electro-quasistatic analysis of an induction micromotor has been realized by using the Cell Method. We employed the direct Finite Formulation (FF) of the electromagnetic laws, hence, avoiding a further discretization. The Cell Method (CM) is used for solving the field equations at the entire domain (2D space) of the micromotor. We have reformulated the field laws in a direct FF and analyzed physical quantities to make explicit the relationship between magnitudes and laws. We applied a primal-dual barycentric discretization of the 2D space. The electric potential has been calculated on each node of the primal mesh using CM. For verification purpose, an analytical electric potential equation is introduced as reference. In frequency domain, results demonstrate the error in calculating potential quantity is neglected (<3‰). In time domain, the potential value in transient state tends to the steady state value. PMID:22163397

Adaptive-numerical-bias metadynamics.

PubMed

Khanjari, Neda; Eslami, Hossein; Müller-Plathe, Florian

2017-12-05

A metadynamics scheme is presented in which the free energy surface is filled with progressively adding adaptive biasing potentials, obtained from the accumulated probability distribution of the collective variables. Instead of adding Gaussians with assigned height and width in conventional metadynamics method, here we add a more realistic adaptive biasing potential to the Hamiltonian of the system. The shape of the adaptive biasing potential is adjusted on the fly by sampling over the visited states. As the top of the barrier is approached, the biasing potentials become wider. This decreases the problem of trapping the system in the niches, introduced by the addition of Gaussians of fixed height in metadynamics. Our results for the free energy profiles of three test systems show that this method is more accurate and converges more quickly than the conventional metadynamics, and is quite comparable (in accuracy and convergence rate) with the well-tempered metadynamics method. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Method Development and Application to Determine Potential Plant Uptake of Antibiotics and Other Drugs in Irrigated Crop Production Systems

EPA Science Inventory

Recent studies have shown the detection of pharmaceuticals in surface waters across the United States. The objective of this study was to develop methods, and apply them, to evaluate the potential for food chain transfer when pharmaceutical containing wastewaters are used for cr...

An Improved Transformation and Optimized Sampling Scheme for the Numerical Evaluation of Singular and Near-Singular Potentials

NASA Technical Reports Server (NTRS)

Khayat, Michael A.; Wilton, Donald R.; Fink, Patrick W.

2007-01-01

Simple and efficient numerical procedures using singularity cancellation methods are presented for evaluating singular and near-singular potential integrals. Four different transformations are compared and the advantages of the Radial-angular transform are demonstrated. A method is then described for optimizing this integration scheme.

Single-cell epigenomics: powerful new methods for understanding gene regulation and cell identity.

PubMed

Clark, Stephen J; Lee, Heather J; Smallwood, Sébastien A; Kelsey, Gavin; Reik, Wolf

2016-04-18

Emerging single-cell epigenomic methods are being developed with the exciting potential to transform our knowledge of gene regulation. Here we review available techniques and future possibilities, arguing that the full potential of single-cell epigenetic studies will be realized through parallel profiling of genomic, transcriptional, and epigenetic information.

Lithologic composition and rock weathering potential of forested, glacial-till soils

Treesearch

Scott W. Bailey; James W. Hornbeck; James W. Hornbeck

1992-01-01

Describes methods for predicting lithologies present in soils developed on glacial till, and the potential weathering contributions from rock particles >2 mm in diameter. The methods are not quantitative in terms of providing weathering rates, but provide information that can further the understanding of forest nutrient cycles, and possibly assist with decisions...

An in vitro screening method to evaluate chemicals as potential chemotherapeutants to control Aeromonas hydrophila infection in channel catfish

USDA-ARS?s Scientific Manuscript database

Using catfish gill cells G1B and four chemicals (hydrogen peroxide, sodium chloride, potassium permanganate, and D-mannose), the feasibility of using an in vitro screening method to identify potential effective chemotherapeutants was evaluated in this study. In vitro screening results revealed that,...

First Generation College Student Leadership Potential: A Mixed Methods Analysis

ERIC Educational Resources Information Center

Hojan-Clark, Jane M.

2010-01-01

This mixed methods research compared the leadership potential of traditionally aged first generation college students to that of college students whose parents are college educated. A college education provides advantages to those who can obtain it (Baum & Payea, 2004; Black Issues in Higher Education, 2005; Education and the Value of…

Electrical resistance tomography using steel cased boreholes as electrodes

DOEpatents

Daily, W.D.; Ramirez, A.L.

1999-06-22

An electrical resistance tomography method is described which uses steel cased boreholes as electrodes. The method enables mapping the electrical resistivity distribution in the subsurface from measurements of electrical potential caused by electrical currents injected into an array of electrodes in the subsurface. By use of current injection and potential measurement electrodes to generate data about the subsurface resistivity distribution, which data is then used in an inverse calculation, a model of the electrical resistivity distribution can be obtained. The inverse model may be constrained by independent data to better define an inverse solution. The method utilizes pairs of electrically conductive (steel) borehole casings as current injection electrodes and as potential measurement electrodes. The greater the number of steel cased boreholes in an array, the greater the amount of data is obtained. The steel cased boreholes may be utilized for either current injection or potential measurement electrodes. The subsurface model produced by this method can be 2 or 3 dimensional in resistivity depending on the detail desired in the calculated resistivity distribution and the amount of data to constrain the models. 2 figs.

Electrical resistance tomography using steel cased boreholes as electrodes

DOEpatents

Daily, William D.; Ramirez, Abelardo L.

1999-01-01

An electrical resistance tomography method using steel cased boreholes as electrodes. The method enables mapping the electrical resistivity distribution in the subsurface from measurements of electrical potential caused by electrical currents injected into an array of electrodes in the subsurface. By use of current injection and potential measurement electrodes to generate data about the subsurface resistivity distribution, which data is then used in an inverse calculation, a model of the electrical resistivity distribution can be obtained. The inverse model may be constrained by independent data to better define an inverse solution. The method utilizes pairs of electrically conductive (steel) borehole casings as current injection electrodes and as potential measurement electrodes. The greater the number of steel cased boreholes in an array, the greater the amount of data is obtained. The steel cased boreholes may be utilized for either current injection or potential measurement electrodes. The subsurface model produced by this method can be 2 or 3 dimensional in resistivity depending on the detail desired in the calculated resistivity distribution and the amount of data to constain the models.

Computed Potential Energy Surfaces and Minimum Energy Pathways for Chemical Reactions

NASA Technical Reports Server (NTRS)

Walch, Stephen P.; Langhoff, S. R. (Technical Monitor)

1994-01-01

Computed potential energy surfaces are often required for computation of such parameters as rate constants as a function of temperature, product branching ratios, and other detailed properties. For some dynamics methods, global potential energy surfaces are required. In this case, it is necessary to obtain the energy at a complete sampling of all the possible arrangements of the nuclei, which are energetically accessible, and then a fitting function must be obtained to interpolate between the computed points. In other cases, characterization of the stationary points and the reaction pathway connecting them is sufficient. These properties may be readily obtained using analytical derivative methods. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method to obtain accurate energetics, gives usefull results for a number of chemically important systems. The talk will focus on a number of applications including global potential energy surfaces, H + O2, H + N2, O(3p) + H2, and reaction pathways for complex reactions, including reactions leading to NO and soot formation in hydrocarbon combustion.

Embedded atom method potential for studying mechanical properties of binary Cu–Au alloys

NASA Astrophysics Data System (ADS)

Gola, Adrien; Pastewka, Lars

2018-07-01

We present an embedded atom method (EAM) potential for the binary Cu–Au system. The unary phases are described by two well-tested unary EAM potentials for Cu and Au. We fitted the interaction between Cu and Au to experimental properties of the binary intermetallic phases Cu3Au, CuAu and CuAu3. Particular attention has been paid to reproducing stacking fault energies in order to obtain a potential suitable for studying deformation in this binary system. The resulting energies, lattice constant, elastic properties and melting points are in good agreement with available experimental data. We use nested sampling to show that our potential reproduces the phase boundaries between intermetallic phases and the disordered face-centered cubic solid solution. We benchmark our potential against four popular Cu–Au EAM parameterizations and density-functional theory calculations.

NASA-Ames three-dimensional potential flow analysis system (POTFAN) equation solver code (SOLN) version 1

NASA Technical Reports Server (NTRS)

Davis, J. E.; Bonnett, W. S.; Medan, R. T.

1976-01-01

A computer program known as SOLN was developed as an independent segment of the NASA-Ames three-dimensional potential flow analysis systems of linear algebraic equations. Methods used include: LU decomposition, Householder's method, a partitioning scheme, and a block successive relaxation method. Due to the independent modular nature of the program, it may be used by itself and not necessarily in conjunction with other segments of the POTFAN system.

Fully-relativistic full-potential multiple scattering theory: A pathology-free scheme

NASA Astrophysics Data System (ADS)

Liu, Xianglin; Wang, Yang; Eisenbach, Markus; Stocks, G. Malcolm

2018-03-01

The Green function plays an essential role in the Korringa-Kohn-Rostoker(KKR) multiple scattering method. In practice, it is constructed from the regular and irregular solutions of the local Kohn-Sham equation and robust methods exist for spherical potentials. However, when applied to a non-spherical potential, numerical errors from the irregular solutions give rise to pathological behaviors of the charge density at small radius. Here we present a full-potential implementation of the fully-relativistic KKR method to perform ab initio self-consistent calculation by directly solving the Dirac differential equations using the generalized variable phase (sine and cosine matrices) formalism Liu et al. (2016). The pathology around the origin is completely eliminated by carrying out the energy integration of the single-site Green function along the real axis. By using an efficient pole-searching technique to identify the zeros of the well-behaved Jost matrices, we demonstrated that this scheme is numerically stable and computationally efficient, with speed comparable to the conventional contour energy integration method, while free of the pathology problem of the charge density. As an application, this method is utilized to investigate the crystal structures of polonium and their bulk properties, which is challenging for a conventional real-energy scheme. The noble metals are also calculated, both as a test of our method and to study the relativistic effects.

Improved blackwater disinfection using potentiodynamic methods with oxidized boron-doped diamond electrodes.

PubMed

Thostenson, J O; Mourouvin, R; Hawkins, B T; Ngaboyamahina, E; Sellgren, K L; Parker, C B; Deshusses, M A; Stoner, B R; Glass, J T

2018-09-01

Electrochemical disinfection (ECD) has become an important blackwater disinfection technology. ECD is a promising solution for the 2 billion people without access to conventional sanitation practices and in areas deficient in basic utilities (e.g., sewers, electricity, waste treatment). Here, we report on the disinfection of blackwater using potential cycling compared to potentiostatic treatment methods in chloride-containing and chloride-free solutions of blackwater (i.e., untreated wastewater containing feces, urine, and flushwater from a toilet). Potentiodynamic treatment is demonstrated to improve disinfection energy efficiency of blackwater by 24% and 124% compared to static oxidation and reduction methods, respectively. The result is shown to be caused by electrochemical advanced oxidation processes (EAOP) and regeneration of sp 2 -surface-bonded carbon functional groups that serve the dual purpose of catalysts and adsorption sites of oxidant intermediates. Following 24 h electrolysis in blackwater, electrode fouling is shown to be minimized by the potential cycling method when compared to equivalent potentiostatic methods. The potential cycling current density is 40% higher than both the static oxidative and reductive methods. This work enhances the understanding of oxygen reduction catalysts using functionalized carbon materials and electrochemical disinfection anodes, both of which have the potential to bring a cost-effective, energy efficient, and practical solution to the problem of disinfecting blackwater. Copyright © 2018 The Authors. Published by Elsevier Ltd.. All rights reserved.

Fully-relativistic full-potential multiple scattering theory: A pathology-free scheme

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

Liu, Xianglin; Wang, Yang; Eisenbach, Markus

The Green function plays an essential role in the Korringa–Kohn–Rostoker(KKR) multiple scattering method. In practice, it is constructed from the regular and irregular solutions of the local Kohn–Sham equation and robust methods exist for spherical potentials. However, when applied to a non-spherical potential, numerical errors from the irregular solutions give rise to pathological behaviors of the charge density at small radius. Here we present a full-potential implementation of the fully-relativistic KKR method to perform ab initio self-consistent calculation by directly solving the Dirac differential equations using the generalized variable phase (sine and cosine matrices) formalism Liu et al. (2016). Themore » pathology around the origin is completely eliminated by carrying out the energy integration of the single-site Green function along the real axis. Here, by using an efficient pole-searching technique to identify the zeros of the well-behaved Jost matrices, we demonstrated that this scheme is numerically stable and computationally efficient, with speed comparable to the conventional contour energy integration method, while free of the pathology problem of the charge density. As an application, this method is utilized to investigate the crystal structures of polonium and their bulk properties, which is challenging for a conventional real-energy scheme. The noble metals are also calculated, both as a test of our method and to study the relativistic effects.« less

Fully-relativistic full-potential multiple scattering theory: A pathology-free scheme

DOE PAGES

Liu, Xianglin; Wang, Yang; Eisenbach, Markus; ...

2017-10-28

The Green function plays an essential role in the Korringa–Kohn–Rostoker(KKR) multiple scattering method. In practice, it is constructed from the regular and irregular solutions of the local Kohn–Sham equation and robust methods exist for spherical potentials. However, when applied to a non-spherical potential, numerical errors from the irregular solutions give rise to pathological behaviors of the charge density at small radius. Here we present a full-potential implementation of the fully-relativistic KKR method to perform ab initio self-consistent calculation by directly solving the Dirac differential equations using the generalized variable phase (sine and cosine matrices) formalism Liu et al. (2016). Themore » pathology around the origin is completely eliminated by carrying out the energy integration of the single-site Green function along the real axis. Here, by using an efficient pole-searching technique to identify the zeros of the well-behaved Jost matrices, we demonstrated that this scheme is numerically stable and computationally efficient, with speed comparable to the conventional contour energy integration method, while free of the pathology problem of the charge density. As an application, this method is utilized to investigate the crystal structures of polonium and their bulk properties, which is challenging for a conventional real-energy scheme. The noble metals are also calculated, both as a test of our method and to study the relativistic effects.« less

Comparing the accuracy of high-dimensional neural network potentials and the systematic molecular fragmentation method: A benchmark study for all-trans alkanes

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

Gastegger, Michael; Kauffmann, Clemens; Marquetand, Philipp, E-mail: philipp.marquetand@univie.ac.at

Many approaches, which have been developed to express the potential energy of large systems, exploit the locality of the atomic interactions. A prominent example is the fragmentation methods in which the quantum chemical calculations are carried out for overlapping small fragments of a given molecule that are then combined in a second step to yield the system’s total energy. Here we compare the accuracy of the systematic molecular fragmentation approach with the performance of high-dimensional neural network (HDNN) potentials introduced by Behler and Parrinello. HDNN potentials are similar in spirit to the fragmentation approach in that the total energy ismore » constructed as a sum of environment-dependent atomic energies, which are derived indirectly from electronic structure calculations. As a benchmark set, we use all-trans alkanes containing up to eleven carbon atoms at the coupled cluster level of theory. These molecules have been chosen because they allow to extrapolate reliable reference energies for very long chains, enabling an assessment of the energies obtained by both methods for alkanes including up to 10 000 carbon atoms. We find that both methods predict high-quality energies with the HDNN potentials yielding smaller errors with respect to the coupled cluster reference.« less

Enhanced regeneration potential of mobilized dental pulp stem cells from immature teeth.

PubMed

Nakayama, H; Iohara, K; Hayashi, Y; Okuwa, Y; Kurita, K; Nakashima, M

2017-07-01

We have previously demonstrated that dental pulp stem cells (DPSCs) isolated from mature teeth by granulocyte colony-stimulating factor (G-CSF)-induced mobilization method can enhance angiogenesis/vasculogenesis and improve pulp regeneration when compared with colony-derived DPSCs. However, the efficacy of this method in immature teeth with root-formative stage has never been investigated. Therefore, the aim of this study was to examine the stemness, biological characteristics, and regeneration potential in mobilized DPSCs compared with colony-derived DPSCs from immature teeth. Mobilized DPSCs isolated from immature teeth were compared to colony-derived DPSCs using methods including flow cytometry, migration assays, mRNA expression of angiogenic/neurotrophic factor, and induced differentiation assays. They were also compared in trophic effects of the secretome. Regeneration potential was further compared in an ectopic tooth transplantation model. Mobilized DPSCs had higher migration ability and expressed more angiogenic/neurotrophic factors than DPSCs. The mobilized DPSC secretome produced a higher stimulatory effect on migration, immunomodulation, anti-apoptosis, endothelial differentiation, and neurite extension. In addition, vascularization and pulp regeneration potential were higher in mobilized DPSCs than in DPSCs. G-CSF-induced mobilization method enhances regeneration potential of colony-derived DPSCs from immature teeth. © 2016 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Temperature scaling method for Markov chains.

PubMed

Crosby, Lonnie D; Windus, Theresa L

2009-01-22

The use of ab initio potentials in Monte Carlo simulations aimed at investigating the nucleation kinetics of water clusters is complicated by the computational expense of the potential energy determinations. Furthermore, the common desire to investigate the temperature dependence of kinetic properties leads to an urgent need to reduce the expense of performing simulations at many different temperatures. A method is detailed that allows a Markov chain (obtained via Monte Carlo) at one temperature to be scaled to other temperatures of interest without the need to perform additional large simulations. This Markov chain temperature-scaling (TeS) can be generally applied to simulations geared for numerous applications. This paper shows the quality of results which can be obtained by TeS and the possible quantities which may be extracted from scaled Markov chains. Results are obtained for a 1-D analytical potential for which the exact solutions are known. Also, this method is applied to water clusters consisting of between 2 and 5 monomers, using Dynamical Nucleation Theory to determine the evaporation rate constant for monomer loss. Although ab initio potentials are not utilized in this paper, the benefit of this method is made apparent by using the Dang-Chang polarizable classical potential for water to obtain statistical properties at various temperatures.

Short-time quantum dynamics of sharp boundaries potentials

NASA Astrophysics Data System (ADS)

Granot, Er'el; Marchewka, Avi

2015-02-01

Despite the high prevalence of singular potential in general, and rectangular potentials in particular, in applied scattering models, to date little is known about their short time effects. The reason is that singular potentials cause a mixture of complicated local as well as non-local effects. The object of this work is to derive a generic method to calculate analytically the short-time impact of any singular potential. In this paper it is shown that the scattering of a smooth wavefunction on a singular potential is totally equivalent, in the short-time regime, to the free propagation of a singular wavefunction. However, the latter problem was totally addressed analytically in Ref. [7]. Therefore, this equivalency can be utilized in solving analytically the short time dynamics of any smooth wavefunction at the presence of a singular potentials. In particular, with this method the short-time dynamics of any problem where a sharp boundaries potential (e.g., a rectangular barrier) is turned on instantaneously can easily be solved analytically.

Analysis of Self-Potential Response beyond the Fixed Geometry Technique

NASA Astrophysics Data System (ADS)

Mahardika, Harry

2018-03-01

The self-potential (SP) method is one of the oldest geophysical methods that are still available for today’s application. Since its early days SP data interpretation has been done qualitatively until the emerging of the fixed geometry analysis that was used to characterize the orientation and the electric-dipole properties of a mineral ore structure. Through the expansion of fundamental theories, computational methods, field-and-lab experiments in the last fifteen years, SP method has emerge from its low-class reputation to become more respectable. It became a complementary package alongside electric-resistivity tomography (ERT) for detecting groundwater flow in the subsurface, and extends to the hydrothermal flow in geothermal areas. As the analysis of SP data becomes more quantitative, its potential applications become more diverse. In this paper, we will show examples of our current SP studies such as the groundwater flow characterization inside a fault area. Lastly we will introduce the application of the "active" SP method - that is the seismoelectric method - which can be used for 4D real-time monitoring systems.

Computing pKa Values with a Mixing Hamiltonian Quantum Mechanical/Molecular Mechanical Approach.

PubMed

Liu, Yang; Fan, Xiaoli; Jin, Yingdi; Hu, Xiangqian; Hu, Hao

2013-09-10

Accurate computation of the pKa value of a compound in solution is important but challenging. Here, a new mixing quantum mechanical/molecular mechanical (QM/MM) Hamiltonian method is developed to simulate the free-energy change associated with the protonation/deprotonation processes in solution. The mixing Hamiltonian method is designed for efficient quantum mechanical free-energy simulations by alchemically varying the nuclear potential, i.e., the nuclear charge of the transforming nucleus. In pKa calculation, the charge on the proton is varied in fraction between 0 and 1, corresponding to the fully deprotonated and protonated states, respectively. Inspired by the mixing potential QM/MM free energy simulation method developed previously [H. Hu and W. T. Yang, J. Chem. Phys. 2005, 123, 041102], this method succeeds many advantages of a large class of λ-coupled free-energy simulation methods and the linear combination of atomic potential approach. Theory and technique details of this method, along with the calculation results of the pKa of methanol and methanethiol molecules in aqueous solution, are reported. The results show satisfactory agreement with the experimental data.

Coupling Finite Element and Meshless Local Petrov-Galerkin Methods for Two-Dimensional Potential Problems

NASA Technical Reports Server (NTRS)

Chen, T.; Raju, I. S.

2002-01-01

A coupled finite element (FE) method and meshless local Petrov-Galerkin (MLPG) method for analyzing two-dimensional potential problems is presented in this paper. The analysis domain is subdivided into two regions, a finite element (FE) region and a meshless (MM) region. A single weighted residual form is written for the entire domain. Independent trial and test functions are assumed in the FE and MM regions. A transition region is created between the two regions. The transition region blends the trial and test functions of the FE and MM regions. The trial function blending is achieved using a technique similar to the 'Coons patch' method that is widely used in computer-aided geometric design. The test function blending is achieved by using either FE or MM test functions on the nodes in the transition element. The technique was evaluated by applying the coupled method to two potential problems governed by the Poisson equation. The coupled method passed all the patch test problems and gave accurate solutions for the problems studied.

Design and Implementation of Scientific Software Components to Enable Multiscale Modeling: The Effective Fragment Potential (QM/EFP) Method

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

Gaenko, Alexander; Windus, Theresa L.; Sosonkina, Masha

2012-10-19

The design and development of scientific software components to provide an interface to the effective fragment potential (EFP) methods are reported. Multiscale modeling of physical and chemical phenomena demands the merging of software packages developed by research groups in significantly different fields. Componentization offers an efficient way to realize new high performance scientific methods by combining the best models available in different software packages without a need for package readaptation after the initial componentization is complete. The EFP method is an efficient electronic structure theory based model potential that is suitable for predictive modeling of intermolecular interactions in large molecularmore » systems, such as liquids, proteins, atmospheric aerosols, and nanoparticles, with an accuracy that is comparable to that of correlated ab initio methods. The developed components make the EFP functionality accessible for any scientific component-aware software package. The performance of the component is demonstrated on a protein interaction model, and its accuracy is compared with results obtained with coupled cluster methods.« less

Alternative methods of salt disposal at the seven salt sites for a nuclear waste repository

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

Not Available

1987-02-01

This study discusses the various alternative salt management techniques for the disposal of excess mined salt at seven potentially acceptable nuclear waste repository sites: Deaf Smith and Swisher Counties, Texas; Richton and Cypress Creek Domes, Mississippi; Vacherie Dome, Louisiana; and Davis and Lavender Canyons, Utah. Because the repository development involves the underground excavation of corridors and waste emplacement rooms, in either bedded or domed salt formations, excess salt will be mined and must be disposed of offsite. The salt disposal alternatives examined for all the sites include commercial use, ocean disposal, deep well injection, landfill disposal, and underground mine disposal.more » These alternatives (and other site-specific disposal methods) are reviewed, using estimated amounts of excavated, backfilled, and excess salt. Methods of transporting the excess salt are discussed, along with possible impacts of each disposal method and potential regulatory requirements. A preferred method of disposal is recommended for each potentially acceptable repository site. 14 refs., 5 tabs.« less

Finite Element Analysis in Concurrent Processing: Computational Issues

NASA Technical Reports Server (NTRS)

Sobieszczanski-Sobieski, Jaroslaw; Watson, Brian; Vanderplaats, Garrett

2004-01-01

The purpose of this research is to investigate the potential application of new methods for solving large-scale static structural problems on concurrent computers. It is well known that traditional single-processor computational speed will be limited by inherent physical limits. The only path to achieve higher computational speeds lies through concurrent processing. Traditional factorization solution methods for sparse matrices are ill suited for concurrent processing because the null entries get filled, leading to high communication and memory requirements. The research reported herein investigates alternatives to factorization that promise a greater potential to achieve high concurrent computing efficiency. Two methods, and their variants, based on direct energy minimization are studied: a) minimization of the strain energy using the displacement method formulation; b) constrained minimization of the complementary strain energy using the force method formulation. Initial results indicated that in the context of the direct energy minimization the displacement formulation experienced convergence and accuracy difficulties while the force formulation showed promising potential.

Error and Complexity Analysis for a Collocation-Grid-Projection Plus Precorrected-FFT Algorithm for Solving Potential Integral Equations with LaPlace or Helmholtz Kernels

NASA Technical Reports Server (NTRS)

Phillips, J. R.

1996-01-01

In this paper we derive error bounds for a collocation-grid-projection scheme tuned for use in multilevel methods for solving boundary-element discretizations of potential integral equations. The grid-projection scheme is then combined with a precorrected FFT style multilevel method for solving potential integral equations with 1/r and e(sup ikr)/r kernels. A complexity analysis of this combined method is given to show that for homogeneous problems, the method is order n natural log n nearly independent of the kernel. In addition, it is shown analytically and experimentally that for an inhomogeneity generated by a very finely discretized surface, the combined method slows to order n(sup 4/3). Finally, examples are given to show that the collocation-based grid-projection plus precorrected-FFT scheme is competitive with fast-multipole algorithms when considering realistic problems and 1/r kernels, but can be used over a range of spatial frequencies with only a small performance penalty.

Characterization of new eye drops with choline salicylate and assessment of their irritancy by in vitro short time exposure tests.

PubMed

Wroblewska, Katarzyna; Kucinska, Małgorzata; Murias, Marek; Lulek, Janina

2015-09-01

The aim of our study was to examine the irritation potential of new eye drops containing 2% choline salicylate (CS) as an active pharmaceutical ingredient (API) and various polymers increasing eye drop viscosity (hydroxyethylcellulose, hydroxypropyl methylcellulose, methylcellulose, polyvinyl alcohol, polyvinylpyrrolidone). The standard method for assessing the potential of irritating substances has been the Draize rabbit eye test. However the European Centre for Validation of Alternative Methods and the Coordinating Committee for Validation of Alternative Methods recommend, short time exposure (STE) in vitro tests as an alternative method for assessing eye irritation. The eye irritation potential was determined using cytotoxicity test methods for rabbit corneal cell line (SIRC) after 5 min exposure. The viability of cells was determined using two cytotoxicity assays: MTT and Neutral Red Uptake. According to the irritation rankings for the short time exposure test, all tested eye drops are classified as non-irritating (cell viability >70%).

Characterization of new eye drops with choline salicylate and assessment of their irritancy by in vitro short time exposure tests

PubMed Central

Wroblewska, Katarzyna; Kucinska, Małgorzata; Murias, Marek; Lulek, Janina

2014-01-01

The aim of our study was to examine the irritation potential of new eye drops containing 2% choline salicylate (CS) as an active pharmaceutical ingredient (API) and various polymers increasing eye drop viscosity (hydroxyethylcellulose, hydroxypropyl methylcellulose, methylcellulose, polyvinyl alcohol, polyvinylpyrrolidone). The standard method for assessing the potential of irritating substances has been the Draize rabbit eye test. However the European Centre for Validation of Alternative Methods and the Coordinating Committee for Validation of Alternative Methods recommend, short time exposure (STE) in vitro tests as an alternative method for assessing eye irritation. The eye irritation potential was determined using cytotoxicity test methods for rabbit corneal cell line (SIRC) after 5 min exposure. The viability of cells was determined using two cytotoxicity assays: MTT and Neutral Red Uptake. According to the irritation rankings for the short time exposure test, all tested eye drops are classified as non-irritating (cell viability >70%). PMID:27134543

Sodium influxes in internally perfused squid giant axon during voltage clamp.

PubMed

Atwater, I; Bezanilla, F; Rojas, E

1969-05-01

1. An experimental method for measuring ionic influxes during voltage clamp in the giant axon of Dosidicus is described; the technique combines intracellular perfusion with a method for controlling membrane potential.2. Sodium influx determinations were carried out while applying rectangular pulses of membrane depolarization. The ratio ;measured sodium influx/computed ionic flux during the early current' is 0.92 +/- 0.12.3. Plots of measured sodium influx and computed ionic flux during the early current against membrane potential are very similar. There was evidence that the membrane potential at which the sodium influx vanishes is the potential at which the early current reverses.

Conformational Sampling of a Biomolecular Rugged Energy Landscape.

PubMed

Rydzewski, Jakub; Jakubowski, Rafal; Nicosia, Giuseppe; Nowak, Wieslaw

2018-01-01

The protein structure refinement using conformational sampling is important in hitherto protein studies. In this paper, we examined the protein structure refinement by means of potential energy minimization using immune computing as a method of sampling conformations. The method was tested on the x-ray structure and 30 decoys of the mutant of [Leu]Enkephalin, a paradigmatic example of the biomolecular multiple-minima problem. In order to score the refined conformations, we used a standard potential energy function with the OPLSAA force field. The effectiveness of the search was assessed using a variety of methods. The robustness of sampling was checked by the energy yield function which measures quantitatively the number of the peptide decoys residing in an energetic funnel. Furthermore, the potential energy-dependent Pareto fronts were calculated to elucidate dissimilarities between peptide conformations and the native state as observed by x-ray crystallography. Our results showed that the probed potential energy landscape of [Leu]Enkephalin is self-similar on different metric scales and that the local potential energy minima of the peptide decoys are metastable, thus they can be refined to conformations whose potential energy is decreased by approximately 250 kJ/mol.

Comparison of methods for the analysis of relatively simple mediation models.

PubMed

Rijnhart, Judith J M; Twisk, Jos W R; Chinapaw, Mai J M; de Boer, Michiel R; Heymans, Martijn W

2017-09-01

Statistical mediation analysis is an often used method in trials, to unravel the pathways underlying the effect of an intervention on a particular outcome variable. Throughout the years, several methods have been proposed, such as ordinary least square (OLS) regression, structural equation modeling (SEM), and the potential outcomes framework. Most applied researchers do not know that these methods are mathematically equivalent when applied to mediation models with a continuous mediator and outcome variable. Therefore, the aim of this paper was to demonstrate the similarities between OLS regression, SEM, and the potential outcomes framework in three mediation models: 1) a crude model, 2) a confounder-adjusted model, and 3) a model with an interaction term for exposure-mediator interaction. Secondary data analysis of a randomized controlled trial that included 546 schoolchildren. In our data example, the mediator and outcome variable were both continuous. We compared the estimates of the total, direct and indirect effects, proportion mediated, and 95% confidence intervals (CIs) for the indirect effect across OLS regression, SEM, and the potential outcomes framework. OLS regression, SEM, and the potential outcomes framework yielded the same effect estimates in the crude mediation model, the confounder-adjusted mediation model, and the mediation model with an interaction term for exposure-mediator interaction. Since OLS regression, SEM, and the potential outcomes framework yield the same results in three mediation models with a continuous mediator and outcome variable, researchers can continue using the method that is most convenient to them.

Streaming Potential Modeling to Understand the Identification of Hydraulically Active Fractures and Fracture-Matrix Fluid Interactions Using the Self-Potential Method

NASA Astrophysics Data System (ADS)

Jougnot, D.; Roubinet, D.; Linde, N.; Irving, J.

2016-12-01

Quantifying fluid flow in fractured media is a critical challenge in a wide variety of research fields and applications. To this end, geophysics offers a variety of tools that can provide important information on subsurface physical properties in a noninvasive manner. Most geophysical techniques infer fluid flow by data or model differencing in time or space (i.e., they are not directly sensitive to flow occurring at the time of the measurements). An exception is the self-potential (SP) method. When water flows in the subsurface, an excess of charge in the pore water that counterbalances electric charges at the mineral-pore water interface gives rise to a streaming current and an associated streaming potential. The latter can be measured with the SP technique, meaning that the method is directly sensitive to fluid flow. Whereas numerous field experiments suggest that the SP method may allow for the detection of hydraulically active fractures, suitable tools for numerically modeling streaming potentials in fractured media do not exist. Here, we present a highly efficient two-dimensional discrete-dual-porosity approach for solving the fluid-flow and associated self-potential problems in fractured domains. Our approach is specifically designed for complex fracture networks that cannot be investigated using standard numerical methods due to computational limitations. We then simulate SP signals associated with pumping conditions for a number of examples to show that (i) accounting for matrix fluid flow is essential for accurate SP modeling and (ii) the sensitivity of SP to hydraulically active fractures is intimately linked with fracture-matrix fluid interactions. This implies that fractures associated with strong SP amplitudes are likely to be hydraulically conductive, attracting fluid flow from the surrounding matrix.

An improved fast multipole method for electrostatic potential calculations in a class of coarse-grained molecular simulations

NASA Astrophysics Data System (ADS)

Poursina, Mohammad; Anderson, Kurt S.

2014-08-01

This paper presents a novel algorithm to approximate the long-range electrostatic potential field in the Cartesian coordinates applicable to 3D coarse-grained simulations of biopolymers. In such models, coarse-grained clusters are formed via treating groups of atoms as rigid and/or flexible bodies connected together via kinematic joints. Therefore, multibody dynamic techniques are used to form and solve the equations of motion of such coarse-grained systems. In this article, the approximations for the potential fields due to the interaction between a highly negatively/positively charged pseudo-atom and charged particles, as well as the interaction between clusters of charged particles, are presented. These approximations are expressed in terms of physical and geometrical properties of the bodies such as the entire charge, the location of the center of charge, and the pseudo-inertia tensor about the center of charge of the clusters. Further, a novel substructuring scheme is introduced to implement the presented far-field potential evaluations in a binary tree framework as opposed to the existing quadtree and octree strategies of implementing fast multipole method. Using the presented Lagrangian grids, the electrostatic potential is recursively calculated via sweeping two passes: assembly and disassembly. In the assembly pass, adjacent charged bodies are combined together to form new clusters. Then, the potential field of each cluster due to its interaction with faraway resulting clusters is recursively calculated in the disassembly pass. The method is highly compatible with multibody dynamic schemes to model coarse-grained biopolymers. Since the proposed method takes advantage of constant physical and geometrical properties of rigid clusters, improvement in the overall computational cost is observed comparing to the tradition application of fast multipole method.

Magnetic Properties of Strongly Correlated Hubbard Model and Quantum Spin-One Ferromagnets with Arbitrary Crystal-Field Potential: Linked Cluster Series Expansion Approach

NASA Astrophysics Data System (ADS)

Pan, Kok-Kwei

We have generalized the linked cluster expansion method to solve more many-body quantum systems, such as quantum spin systems with crystal-field potentials and the Hubbard model. The technique sums up all connected diagrams to a certain order of the perturbative Hamiltonian. The modified multiple-site Wick reduction theorem and the simple tau dependence of the standard basis operators have been used to facilitate the evaluation of the integration procedures in the perturbation expansion. Computational methods are developed to calculate all terms in the series expansion. As a first example, the perturbation series expansion of thermodynamic quantities of the single-band Hubbard model has been obtained using a linked cluster series expansion technique. We have made corrections to all previous results of several papers (up to fourth order). The behaviors of the three dimensional simple cubic and body-centered cubic systems have been discussed from the qualitative analysis of the perturbation series up to fourth order. We have also calculated the sixth-order perturbation series of this model. As a second example, we present the magnetic properties of spin-one Heisenberg model with arbitrary crystal-field potential using a linked cluster series expansion. The calculation of the thermodynamic properties using this method covers the whole range of temperature, in both magnetically ordered and disordered phases. The series for the susceptibility and magnetization have been obtained up to fourth order for this model. The method sums up all perturbation terms to certain order and estimates the result using a well -developed and highly successful extrapolation method (the standard ratio method). The dependence of critical temperature on the crystal-field potential and the magnetization as a function of temperature and crystal-field potential are shown. The critical behaviors at zero temperature are also shown. The range of the crystal-field potential for Ni(2+) compounds is roughly estimated based on this model using known experimental results.

In vitro methods for hazard assessment of industrial chemicals – opportunities and challenges

PubMed Central

Wong, Chin Lin; Ghassabian, Sussan; Smith, Maree T.; Lam, Ai-Leen

2015-01-01

Allergic contact dermatitis (ACD) is a delayed-type hypersensitivity immune reaction mediated by T-lymphocytes as a result of repeated exposure of an allergen primarily on skin. ACD accounts for up to 95% of occupational skin diseases, with epoxy resins implicated as one of the most common causes of ACD. Efficient high-throughput in vitro screening for accurate identification of compounds and materials that may pose hazardous risks in the workplace is crucial. At present, the murine local lymph node assay is the ‘method of choice’ for predicting the sensitizing potency of contact allergens. As the 3Rs principles of reduction, refinement, and replacement in animal testing has gained political and economic momentum, several in vitro screening methods have been developed for identifying potential contact allergens. To date, these latter methods have been utilized primarily to assess the skin sensitizing potential of the chemical components of cosmetic products with scant research attention as to the applicability of these methods to industrial chemicals, particularly epoxy resins. Herein we review the currently utilized in vitro methods and identify the knowledge gaps with regard to assessing the generalizability of in vitro screening methods for assessing the skin sensitizing potential of industrial chemicals. PMID:25999858

Comparative studies on structural properties and antimicrobial potential of spinel ferrite nanoparticles synthesized using various methods

NASA Astrophysics Data System (ADS)

Baraliya, Jagdish D.; Rakhashiya, Purvi M.; Patel, Pooja P.; Thaker, Vrinda S.; Joshi, Hiren H.

2017-05-01

In this study, novel multifunctional magnetic iron-based nanoparticles (CoFe2O4) coated with silica, silica-DEG (diethylene glycol), PEG (polyethylene glycol) were synthesized using Auto Combustion Method (ACM), Co-precipitation Method (COPM), Citrate Precursor Method (CPM), Flash Combustion Method (FCM). These spinel ferrite nanoparticles also contain very high antibacterial properties to fulfill the requirements of a drug delivery system so that the antibiotic concentration could be minimized. A potential delivery system could be based on a ferromagnetic fluid. The effects of various preparation methods on the physical properties of the nanoparticles were examined. The nanoparticles were also tested against four human pathogenic bacteria (Gram negative E.coli, P. aeruginosa, Gram positive S. aureus, S. pyogenus) and two fungi (C. albicans, A.niger). It was revealed that a nanoparticle has strong antibacterial activity as compared to antifungal. Further, Gram positive bacteria are more affected than Gram negative bacteria. It was also clear that different methods of coating have great influence on the antimicrobial properties. It was observed that these nanoparticles have significantly different but potentially very high antimicrobial activities against the tested organisms than found elsewhere by other nanoparticles on the same organisms.

In vitro methods for hazard assessment of industrial chemicals - opportunities and challenges.

PubMed

Wong, Chin Lin; Ghassabian, Sussan; Smith, Maree T; Lam, Ai-Leen

2015-01-01

Allergic contact dermatitis (ACD) is a delayed-type hypersensitivity immune reaction mediated by T-lymphocytes as a result of repeated exposure of an allergen primarily on skin. ACD accounts for up to 95% of occupational skin diseases, with epoxy resins implicated as one of the most common causes of ACD. Efficient high-throughput in vitro screening for accurate identification of compounds and materials that may pose hazardous risks in the workplace is crucial. At present, the murine local lymph node assay is the 'method of choice' for predicting the sensitizing potency of contact allergens. As the 3Rs principles of reduction, refinement, and replacement in animal testing has gained political and economic momentum, several in vitro screening methods have been developed for identifying potential contact allergens. To date, these latter methods have been utilized primarily to assess the skin sensitizing potential of the chemical components of cosmetic products with scant research attention as to the applicability of these methods to industrial chemicals, particularly epoxy resins. Herein we review the currently utilized in vitro methods and identify the knowledge gaps with regard to assessing the generalizability of in vitro screening methods for assessing the skin sensitizing potential of industrial chemicals.

Multipole moments in the effective fragment potential method

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

Bertoni, Colleen; Slipchenko, Lyudmila V.; Misquitta, Alston J.

In the effective fragment potential (EFP) method the Coulomb potential is represented using a set of multipole moments generated by the distributed multipole analysis (DMA) method. Misquitta, Stone, and Fazeli recently developed a basis space-iterated stockholder atom (BS-ISA) method to generate multipole moments. This study assesses the accuracy of the EFP interaction energies using sets of multipole moments generated from the BS-ISA method, and from several versions of the DMA method (such as analytic and numeric grid-based), with varying basis sets. Both methods lead to reasonable results, although using certain implementations of the DMA method can result in large errors.more » With respect to the CCSD(T)/CBS interaction energies, the mean unsigned error (MUE) of the EFP method for the S22 data set using BS-ISA–generated multipole moments and DMA-generated multipole moments (using a small basis set and the analytic DMA procedure) is 0.78 and 0.72 kcal/mol, respectively. Here, the MUE accuracy is on the same order as MP2 and SCS-MP2. The MUEs are lower than in a previous study benchmarking the EFP method without the EFP charge transfer term, demonstrating that the charge transfer term increases the accuracy of the EFP method. Regardless of the multipole moment method used, it is likely that much of the error is due to an insufficient short-range electrostatic term (i.e., charge penetration term), as shown by comparisons with symmetry-adapted perturbation theory.« less

Multipole moments in the effective fragment potential method

DOE PAGES

Bertoni, Colleen; Slipchenko, Lyudmila V.; Misquitta, Alston J.; ...

2017-02-17

In the effective fragment potential (EFP) method the Coulomb potential is represented using a set of multipole moments generated by the distributed multipole analysis (DMA) method. Misquitta, Stone, and Fazeli recently developed a basis space-iterated stockholder atom (BS-ISA) method to generate multipole moments. This study assesses the accuracy of the EFP interaction energies using sets of multipole moments generated from the BS-ISA method, and from several versions of the DMA method (such as analytic and numeric grid-based), with varying basis sets. Both methods lead to reasonable results, although using certain implementations of the DMA method can result in large errors.more » With respect to the CCSD(T)/CBS interaction energies, the mean unsigned error (MUE) of the EFP method for the S22 data set using BS-ISA–generated multipole moments and DMA-generated multipole moments (using a small basis set and the analytic DMA procedure) is 0.78 and 0.72 kcal/mol, respectively. Here, the MUE accuracy is on the same order as MP2 and SCS-MP2. The MUEs are lower than in a previous study benchmarking the EFP method without the EFP charge transfer term, demonstrating that the charge transfer term increases the accuracy of the EFP method. Regardless of the multipole moment method used, it is likely that much of the error is due to an insufficient short-range electrostatic term (i.e., charge penetration term), as shown by comparisons with symmetry-adapted perturbation theory.« less

Electric field variations measured continuously in free air over a conductive thin zone in the tilted Lias-epsilon black shales near Osnabrück, Northwest Germany

NASA Astrophysics Data System (ADS)

Gurk, M.; Bosch, F. P.; Tougiannidis, N.

2013-04-01

Common studies on the static electric field distribution over a conductivity anomaly use the self-potential method. However, this method is time consuming and requires nonpolarizable electrodes to be placed in the ground. Moreover, the information gained by this method is restricted to the horizontal variations of the electric field. To overcome the limitation in the self-potential technique, we conducted a field experiment using a non conventional technique to assess the static electric field over a conductivity anomaly. We use two metallic potential probes arranged on an insulated boom with a separation of 126 cm. When placed into the electric field of the free air, a surface charge will be induced on each probe trying to equalize with the potential of the surrounding atmosphere. The use of a plasma source at both probes facilitated continuous and quicker measurement of the electric field in the air. The present study shows first experimental measurements with a modified potential probe technique (MPP) along a 600-meter-long transect to demonstrate the general feasibility of this method for studying the static electric field distribution over shallow conductivity anomalies. Field measurements were carried out on a test site on top of the Bramsche Massif near Osnabrück (Northwest Germany) to benefit from a variety of available near surface data over an almost vertical conductivity anomaly. High resolution self-potential data served in a numerical analysis to estimate the expected individual components of the electric field vector. During the experiment we found more anomalies in the vertical and horizontal components of the electric field than self-potential anomalies. These contrasting findings are successfully cross-validated with conventional near surface geophysical methods. Among these methods, we used self-potential, radiomagnetotelluric, electric resistivity tomography and induced polarization data to derive 2D conductivity models of the subsurface in order to infer the geometrical properties and the origin of the conductivity anomaly in the survey area. The presented study demonstrates the feasibility of electric field measurements in free air to detect and study near surface conductivity anomalies. Variations in Ez correlate well with the conductivity distribution obtained from resistivity methods. Compared to the self-potential technique, continuously free air measurements of the electric field are more rapid and of better lateral resolution combined with the unique ability to analyze vertical components of the electric field which are of particular importance to detect lateral conductivity contrasts. Mapping Ez in free air is a good tool to precisely map lateral changes of the electric field distribution in areas where SP generation fails. MPP offers interesting application in other geophysical techniques e.g. in time domain electromagnetics, DC and IP. With this method we were able to reveal a ca. 150 m broad zone of enhanced electric field strength.

Grid-based Continual Analysis of Molecular Interior for Drug Discovery, QSAR and QSPR.

PubMed

Potemkin, Andrey V; Grishina, Maria A; Potemkin, Vladimir A

2017-01-01

In 1979, R.D.Cramer and M.Milne made a first realization of 3D comparison of molecules by aligning them in space and by mapping their molecular fields to a 3D grid. Further, this approach was developed as the DYLOMMS (Dynamic Lattice- Oriented Molecular Modelling System) approach. In 1984, H.Wold and S.Wold proposed the use of partial least squares (PLS) analysis, instead of principal component analysis, to correlate the field values with biological activities. Then, in 1988, the method which was called CoMFA (Comparative Molecular Field Analysis) was introduced and the appropriate software became commercially available. Since 1988, a lot of 3D QSAR methods, algorithms and their modifications are introduced for solving of virtual drug discovery problems (e.g., CoMSIA, CoMMA, HINT, HASL, GOLPE, GRID, PARM, Raptor, BiS, CiS, ConGO,). All the methods can be divided into two groups (classes):1. Methods studying the exterior of molecules; 2) Methods studying the interior of molecules. A series of grid-based computational technologies for Continual Molecular Interior analysis (CoMIn) are invented in the current paper. The grid-based analysis is fulfilled by means of a lattice construction analogously to many other grid-based methods. The further continual elucidation of molecular structure is performed in various ways. (i) In terms of intermolecular interactions potentials. This can be represented as a superposition of Coulomb, Van der Waals interactions and hydrogen bonds. All the potentials are well known continual functions and their values can be determined in all lattice points for a molecule. (ii) In the terms of quantum functions such as electron density distribution, Laplacian and Hamiltonian of electron density distribution, potential energy distribution, the highest occupied and the lowest unoccupied molecular orbitals distribution and their superposition. To reduce time of calculations using quantum methods based on the first principles, an original quantum free-orbital approach AlteQ is proposed. All the functions can be calculated using a quantum approach at a sufficient level of theory and their values can be determined in all lattice points for a molecule. Then, the molecules of a dataset can be superimposed in the lattice for the maximal coincidence (or minimal deviations) of the potentials (i) or the quantum functions (ii). The methods and criteria of the superimposition are discussed. After that a functional relationship between biological activity or property and characteristics of potentials (i) or functions (ii) is created. The methods of the quantitative relationship construction are discussed. New approaches for rational virtual drug design based on the intermolecular potentials and quantum functions are invented. All the invented methods are realized at www.chemosophia.com web page. Therefore, a set of 3D QSAR approaches for continual molecular interior study giving a lot of opportunities for virtual drug discovery, virtual screening and ligand-based drug design are invented. The continual elucidation of molecular structure is performed in the terms of intermolecular interactions potentials and in the terms of quantum functions such as electron density distribution, Laplacian and Hamiltonian of electron density distribution, potential energy distribution, the highest occupied and the lowest unoccupied molecular orbitals distribution and their superposition. To reduce time of calculations using quantum methods based on the first principles, an original quantum free-orbital approach AlteQ is proposed. The methods of the quantitative relationship construction are discussed. New approaches for rational virtual drug design based on the intermolecular potentials and quantum functions are invented. All the invented methods are realized at www.chemosophia.com web page. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

Parallelized Three-Dimensional Resistivity Inversion Using Finite Elements And Adjoint State Methods

NASA Astrophysics Data System (ADS)

Schaa, Ralf; Gross, Lutz; Du Plessis, Jaco

2015-04-01

The resistivity method is one of the oldest geophysical exploration methods, which employs one pair of electrodes to inject current into the ground and one or more pairs of electrodes to measure the electrical potential difference. The potential difference is a non-linear function of the subsurface resistivity distribution described by an elliptic partial differential equation (PDE) of the Poisson type. Inversion of measured potentials solves for the subsurface resistivity represented by PDE coefficients. With increasing advances in multichannel resistivity acquisition systems (systems with more than 60 channels and full waveform recording are now emerging), inversion software require efficient storage and solver algorithms. We developed the finite element solver Escript, which provides a user-friendly programming environment in Python to solve large-scale PDE-based problems (see https://launchpad.net/escript-finley). Using finite elements, highly irregular shaped geology and topography can readily be taken into account. For the 3D resistivity problem, we have implemented the secondary potential approach, where the PDE is decomposed into a primary potential caused by the source current and the secondary potential caused by changes in subsurface resistivity. The primary potential is calculated analytically, and the boundary value problem for the secondary potential is solved using nodal finite elements. This approach removes the singularity caused by the source currents and provides more accurate 3D resistivity models. To solve the inversion problem we apply a 'first optimize then discretize' approach using the quasi-Newton scheme in form of the limited-memory Broyden-Fletcher-Goldfarb-Shanno (L-BFGS) method (see Gross & Kemp 2013). The evaluation of the cost function requires the solution of the secondary potential PDE for each source current and the solution of the corresponding adjoint-state PDE for the cost function gradients with respect to the subsurface resistivity. The Hessian of the regularization term is used as preconditioner which requires an additional PDE solution in each iteration step. As it turns out, the relevant PDEs are naturally formulated in the finite element framework. Using the domain decomposition method provided in Escript, the inversion scheme has been parallelized for distributed memory computers with multi-core shared memory nodes. We show numerical examples from simple layered models to complex 3D models and compare with the results from other methods. The inversion scheme is furthermore tested on a field data example to characterise localised freshwater discharge in a coastal environment.. References: L. Gross and C. Kemp (2013) Large Scale Joint Inversion of Geophysical Data using the Finite Element Method in escript. ASEG Extended Abstracts 2013, http://dx.doi.org/10.1071/ASEG2013ab306

Identification of selection footprints on the X chromosome in pig.

PubMed

Ma, Yunlong; Zhang, Haihan; Zhang, Qin; Ding, Xiangdong

2014-01-01

Identifying footprints of selection can provide a straightforward insight into the mechanism of artificial selection and further dig out the causal genes related to important traits. In this study, three between-population and two within-population approaches, the Cross Population Extend Haplotype Homozygosity Test (XPEHH), the Cross Population Composite Likelihood Ratio (XPCLR), the F-statistics (Fst), the Integrated Haplotype Score (iHS) and the Tajima's D, were implemented to detect the selection footprints on the X chromosome in three pig breeds using Illumina Porcine60K SNP chip. In the detection of selection footprints using between-population methods, 11, 11 and 7 potential selection regions with length of 15.62 Mb, 12.32 Mb and 9.38 Mb were identified in Landrace, Chinese Songliao and Yorkshire by XPEHH, respectively, and 16, 13 and 17 potential selection regions with length of 15.20 Mb, 13.00 Mb and 19.21 Mb by XPCLR, 4, 2 and 4 potential selection regions with length of 3.20 Mb, 1.60 Mb and 3.20 Mb by Fst. For within-population methods, 7, 10 and 9 potential selection regions with length of 8.12 Mb, 8.40 Mb and 9.99 Mb were identified in Landrace, Chinese Songliao and Yorkshire by iHS, and 4, 3 and 2 potential selection regions with length of 3.20 Mb, 2.40 Mb and 1.60 Mb by Tajima's D. Moreover, the selection regions from different methods were partly overlapped, especially the regions around 22∼25 Mb were detected under selection in Landrace and Yorkshire while no selection in Chinese Songliao by all three between-population methods. Only quite few overlap of selection regions identified by between-population and within-population methods were found. Bioinformatics analysis showed that the genes relevant with meat quality, reproduction and immune were found in potential selection regions. In addition, three out of five significant SNPs associated with hematological traits reported in our genome-wide association study were harbored in potential selection regions.

A theoretical method for the analysis and design of axisymmetric bodies. [flow distribution and incompressible fluids

NASA Technical Reports Server (NTRS)

Beatty, T. D.

1975-01-01

A theoretical method is presented for the computation of the flow field about an axisymmetric body operating in a viscous, incompressible fluid. A potential flow method was used to determine the inviscid flow field and to yield the boundary conditions for the boundary layer solutions. Boundary layer effects in the forces of displacement thickness and empirically modeled separation streamlines are accounted for in subsequent potential flow solutions. This procedure is repeated until the solutions converge. An empirical method was used to determine base drag allowing configuration drag to be computed.

Vorticity vector-potential method based on time-dependent curvilinear coordinates for two-dimensional rotating flows in closed configurations

NASA Astrophysics Data System (ADS)

Fu, Yuan; Zhang, Da-peng; Xie, Xi-lin

2018-04-01

In this study, a vorticity vector-potential method for two-dimensional viscous incompressible rotating driven flows is developed in the time-dependent curvilinear coordinates. The method is applicable in both inertial and non-inertial frames of reference with the advantage of a fixed and regular calculation domain. The numerical method is applied to triangle and curved triangle configurations in constant and varying rotational angular velocity cases respectively. The evolutions of flow field are studied. The geostrophic effect, unsteady effect and curvature effect on the evolutions are discussed.

Generation of Cardiomyocytes from Pluripotent Stem Cells.

PubMed

Nakahama, Hiroko; Di Pasquale, Elisa

2016-01-01

The advent of pluripotent stem cells (PSCs) enabled a multitude of studies for modeling the development of diseases and testing pharmaceutical therapeutic potential in vitro. These PSCs have been differentiated to multiple cell types to demonstrate its pluripotent potential, including cardiomyocytes (CMs). However, the efficiency and efficacy of differentiation vary greatly between different cell lines and methods. Here, we describe two different methods for acquiring CMs from human pluripotent lines. One method involves the generation of embryoid bodies, which emulates the natural developmental process, while the other method chemically activates the canonical Wnt signaling pathway to induce a monolayer of cardiac differentiation.

Applications of fuzzy ranking methods to risk-management decisions

NASA Astrophysics Data System (ADS)

Mitchell, Harold A.; Carter, James C., III

1993-12-01

The Department of Energy is making significant improvements to its nuclear facilities as a result of more stringent regulation, internal audits, and recommendations from external review groups. A large backlog of upgrades has resulted. Currently, a prioritization method is being utilized which relies on a matrix of potential consequence and probability of occurrence. The attributes of the potential consequences considered include likelihood, exposure, public health and safety, environmental impact, site personnel safety, public relations, legal liability, and business loss. This paper describes an improved method which utilizes fuzzy multiple attribute decision methods to rank proposed improvement projects.

General design method for three-dimensional potential flow fields. 1: Theory

NASA Technical Reports Server (NTRS)

Stanitz, J. D.

1980-01-01

A general design method was developed for steady, three dimensional, potential, incompressible or subsonic-compressible flow. In this design method, the flow field, including the shape of its boundary, was determined for arbitrarily specified, continuous distributions of velocity as a function of arc length along the boundary streamlines. The method applied to the design of both internal and external flow fields, including, in both cases, fields with planar symmetry. The analytic problems associated with stagnation points, closure of bodies in external flow fields, and prediction of turning angles in three dimensional ducts were reviewed.

Vorticity vector-potential method based on time-dependent curvilinear coordinates for two-dimensional rotating flows in closed configurations

NASA Astrophysics Data System (ADS)

Fu, Yuan; Zhang, Da-peng; Xie, Xi-lin

2018-03-01

In this study, a vorticity vector-potential method for two-dimensional viscous incompressible rotating driven flows is developed in the time-dependent curvilinear coordinates. The method is applicable in both inertial and non-inertial frames of reference with the advantage of a fixed and regular calculation domain. The numerical method is applied to triangle and curved triangle configurations in constant and varying rotational angular velocity cases respectively. The evolutions of flow field are studied. The geostrophic effect, unsteady effect and curvature effect on the evolutions are discussed.

A Fourier spectral-discontinuous Galerkin method for time-dependent 3-D Schrödinger-Poisson equations with discontinuous potentials

NASA Astrophysics Data System (ADS)

Lu, Tiao; Cai, Wei

2008-10-01

In this paper, we propose a high order Fourier spectral-discontinuous Galerkin method for time-dependent Schrödinger-Poisson equations in 3-D spaces. The Fourier spectral Galerkin method is used for the two periodic transverse directions and a high order discontinuous Galerkin method for the longitudinal propagation direction. Such a combination results in a diagonal form for the differential operators along the transverse directions and a flexible method to handle the discontinuous potentials present in quantum heterojunction and supperlattice structures. As the derivative matrices are required for various time integration schemes such as the exponential time differencing and Crank Nicholson methods, explicit derivative matrices of the discontinuous Galerkin method of various orders are derived. Numerical results, using the proposed method with various time integration schemes, are provided to validate the method.

Inverting Residual Self-Potential Data for Redox Potentials of Contaminant Plumes

NASA Astrophysics Data System (ADS)

Linde, N.; Revil, A.

2007-05-01

Self-potential (SP) data can be separated into a streaming potential component that is associated with pore water flow and a redox potential component, which is sensitive to differences in the redox potentials of organic-rich contaminant plumes and the surroundings. This work presents the first inversion method that uses residual SP (i.e., corrected for the streaming potential component) to invert for the redox potentials of contaminant plumes. We consider a two-layered electrical conductivity structure, where the boundary corresponds to the water table. We assume that the electrical dipole sources are associated with microbial breakdown of contaminants at the water table. This geobattery model is hypothesized to exist (1) because the water table is associated with a strong redox gradient between highly reducing conditions within the contaminated groundwater (due to biodegradation and oxygen depletion) and the oxidized vadose zone, and (2) because the microbial biofilms and precipitation of metallic particles can provide an electron conductor to complete the circuit required for the geobattery. The inverse method was applied to residual SP estimated from SP measurements collected at the ground surface in the vicinity of the Entressen landfill, South of France. The estimated redox potentials correlate well with in situ measurements (correlation coefficient is 0.93) and the estimated amplitudes of the redox potentials are similar to those measured in situ. A sensitivity analysis reveals that meaningful estimates of the redox potential can be derived even if the electrical conductivity structure is only known within an order of magnitude. These results provide further evidence that the SP method can be useful to monitor the spreading of contaminants around landfills and to evaluate the efficiency of remediation programs.

Comparative Measurement of Microcystins in Diverse Surface ...

EPA Pesticide Factsheets

The measurement of microcystins, cyanotoxins associated with cyanobacterial blooms which are increasingly prevalent in inland waters, is complicated by the diversity of congeners which have been observed in the environment. At present, more than 150 microcystin congeners have been identified, and this poses a significant challenge to analytical methods intended to assess human health risks in surface and drinking water systems. The most widely employed analytical method at present is the ADDA-ELISA technique which is potentially sensitive to all microcystins, but it is primarily intended as a semi-quantitative method, and questions have been raised regarding the potential for cross-reactivity and false positives. LC-MS/MS methods targeting specific congeners, such as US EPA Method 544, are intended for use as a secondary confirmation following a positive ELISA response, but these techniques can target only those congeners for which commercial standards are available. Accordingly, they are not suitable for ascertaining the safety of a given water sample, given the potential for omitting unknown microcystin congeners which might be present.An alternative approach involves oxidative transformation of microcystins to a common product, 2-methyl-3-methoxy-4-phenylbutyric acid, or MMPB. Measuring MMPB by LC-MS/MS can potentially provide a metric for the sum of all microcystin congeners present in a sample, subject to the efficiency and overall yield of conversion. The

An Excel-based implementation of the spectral method of action potential alternans analysis.

PubMed

Pearman, Charles M

2014-12-01

Action potential (AP) alternans has been well established as a mechanism of arrhythmogenesis and sudden cardiac death. Proper interpretation of AP alternans requires a robust method of alternans quantification. Traditional methods of alternans analysis neglect higher order periodicities that may have greater pro-arrhythmic potential than classical 2:1 alternans. The spectral method of alternans analysis, already widely used in the related study of microvolt T-wave alternans, has also been used to study AP alternans. Software to meet the specific needs of AP alternans analysis is not currently available in the public domain. An AP analysis tool is implemented here, written in Visual Basic for Applications and using Microsoft Excel as a shell. This performs a sophisticated analysis of alternans behavior allowing reliable distinction of alternans from random fluctuations, quantification of alternans magnitude, and identification of which phases of the AP are most affected. In addition, the spectral method has been adapted to allow detection and quantification of higher order regular oscillations. Analysis of action potential morphology is also performed. A simple user interface enables easy import, analysis, and export of collated results. © 2014 The Author. Physiological Reports published by Wiley Periodicals, Inc. on behalf of the American Physiological Society and The Physiological Society.

Potential of Progressive Construction Systems in Slovakia

NASA Astrophysics Data System (ADS)

Kozlovska, Maria; Spisakova, Marcela; Mackova, Daniela

2017-10-01

Construction industry is a sector with rapid development. Progressive technologies of construction and new construction materials also called modern methods of construction (MMC) are developed constantly. MMC represent the adoption of construction industrialisation and the use of prefabrication of components in building construction. One of these modern methods is also system Varianthaus, which is based on, insulated concrete forms principle and provides complete production plant for wall, ceiling and roof elements for a high thermal insulation house construction. Another progressive construction system is EcoB, which represents an insulated precast concrete panel based on combination of two layers, insulation and concrete, produced in a factory as a whole. Both modern methods of construction are not yet known and wide-spread in the Slovak construction market. The aim of this paper is focused on demonstration of MMC using potential in Slovakia. MMC potential is proved based on comparison of the selected parameters of construction process - construction costs and construction time. The subject of this study is family house modelled in three material variants - masonry construction (as a representative of traditional methods of construction), Varianthaus and EcoB (as the representatives of modern methods of construction). The results of this study provide the useful information in decision-making process for potential investors of construction.

Use of the ventricular propagated excitation model in the magnetocardiographic inverse problem for reconstruction of electrophysiological properties.

PubMed

Ohyu, Shigeharu; Okamoto, Yoshiwo; Kuriki, Shinya

2002-06-01

A novel magnetocardiographic inverse method for reconstructing the action potential amplitude (APA) and the activation time (AT) on the ventricular myocardium is proposed. This method is based on the propagated excitation model, in which the excitation is propagated through the ventricle with nonuniform height of action potential. Assumption of stepwise waveform on the transmembrane potential was introduced in the model. Spatial gradient of transmembrane potential, which is defined by APA and AT distributed in the ventricular wall, is used for the computation of a current source distribution. Based on this source model, the distributions of APA and AT are inversely reconstructed from the QRS interval of magnetocardiogram (MCG) utilizing a maximum a posteriori approach. The proposed reconstruction method was tested through computer simulations. Stability of the methods with respect to measurement noise was demonstrated. When reference APA was provided as a uniform distribution, root-mean-square errors of estimated APA were below 10 mV for MCG signal-to-noise ratios greater than, or equal to, 20 dB. Low-amplitude regions located at several sites in reference APA distributions were correctly reproduced in reconstructed APA distributions. The goal of our study is to develop a method for detecting myocardial ischemia through the depression of reconstructed APA distributions.

Comparative measurement of microcystins in diverse surface ...

EPA Pesticide Factsheets

The measurement of microcystins, cyanotoxins associated with cyanobacterial blooms which are increasingly prevalent in inland waters, is complicated by the diversity of congeners which have been observed in the environment. At present, more than 150 microcystin congeners have been identified, and this poses a significant challenge to analytical methods intended to assess human health risks in surface and drinking water systems. The most widely employed analytical method at present is the ADDA-ELISA technique which is potentially sensitive to all microcystins, but it is primarily intended as a semi-quantitative method, and questions have been raised regarding the potential for cross-reactivity and false positives. LC-MS/MS methods targeting specific congeners, such as US EPA Method 544, are intended for use as a secondary confirmation following a positive ELISA response, but these techniques can target only those congeners for which commercial standards are available. Accordingly, they not suitable for ascertaining the safety of a given water sample, given the potential for omitting unknown microcystin congeners which might be present.An alternative approach involves oxidative transformation of microcystins to a common product, 2-methyl-3-methoxy-4-phenylbutyric acid, or MMPB. Measuring MMPB by LC-MS/MS can potentially provide a metric for the sum of all microcystin congeners present in a sample, subject to the efficiency and overall yield of conversion. The pres

Estimations of global warming potentials from computational chemistry calculations for CH(2)F(2) and other fluorinated methyl species verified by comparison to experiment.

PubMed

Blowers, Paul; Hollingshead, Kyle

2009-05-21

In this work, the global warming potential (GWP) of methylene fluoride (CH(2)F(2)), or HFC-32, is estimated through computational chemistry methods. We find our computational chemistry approach reproduces well all phenomena important for predicting global warming potentials. Geometries predicted using the B3LYP/6-311g** method were in good agreement with experiment, although some other computational methods performed slightly better. Frequencies needed for both partition function calculations in transition-state theory and infrared intensities needed for radiative forcing estimates agreed well with experiment compared to other computational methods. A modified CBS-RAD method used to obtain energies led to superior results to all other previous heat of reaction estimates and most barrier height calculations when the B3LYP/6-311g** optimized geometry was used as the base structure. Use of the small-curvature tunneling correction and a hindered rotor treatment where appropriate led to accurate reaction rate constants and radiative forcing estimates without requiring any experimental data. Atmospheric lifetimes from theory at 277 K were indistinguishable from experimental results, as were the final global warming potentials compared to experiment. This is the first time entirely computational methods have been applied to estimate a global warming potential for a chemical, and we have found the approach to be robust, inexpensive, and accurate compared to prior experimental results. This methodology was subsequently used to estimate GWPs for three additional species [methane (CH(4)); fluoromethane (CH(3)F), or HFC-41; and fluoroform (CHF(3)), or HFC-23], where estimations also compare favorably to experimental values.

Gamma/neutron time-correlation for special nuclear material detection – Active stimulation of highly enriched uranium

DOE PAGES

Paff, Marc G.; Monterial, Mateusz; Marleau, Peter; ...

2014-06-21

A series of simulations and experiments were undertaken to explore and evaluate the potential for a novel new technique for fissile material detection and characterization, the timecorrelated pulse-height (TCPH) method, to be used concurrent with active stimulation of potential nuclear materials. In previous work TCPH has been established as a highly sensitive method for the detection and characterization of configurations of fissile material containing Plutonium in passive measurements. By actively stimulating fission with the introduction of an external radiation source, we have shown that TCPH is also an effective method of detecting and characterizing configurations of fissile material containing Highlymore » Enriched Uranium (HEU). The TCPH method is shown to be robust in the presence of the proper choice of external radiation source. An evaluation of potential interrogation sources is presented.« less

Decoding spike timing: the differential reverse correlation method

PubMed Central

Tkačik, Gašper; Magnasco, Marcelo O.

2009-01-01

It is widely acknowledged that detailed timing of action potentials is used to encode information, for example in auditory pathways; however the computational tools required to analyze encoding through timing are still in their infancy. We present a simple example of encoding, based on a recent model of time-frequency analysis, in which units fire action potentials when a certain condition is met, but the timing of the action potential depends also on other features of the stimulus. We show that, as a result, spike-triggered averages are smoothed so much they do not represent the true features of the encoding. Inspired by this example, we present a simple method, differential reverse correlations, that can separate an analysis of what causes a neuron to spike, and what controls its timing. We analyze with this method the leaky integrate-and-fire neuron and show the method accurately reconstructs the model's kernel. PMID:18597928

Steady and Oscillatory, Subsonic and Supersonic, Aerodynamic Pressure and Generalized Forces for Complex Aircraft Configurations and Applications to Flutter. M.S. Thesis

NASA Technical Reports Server (NTRS)

Chen, L. T.

1975-01-01

A general method for analyzing aerodynamic flows around complex configurations is presented. By applying the Green function method, a linear integral equation relating the unknown, small perturbation potential on the surface of the body, to the known downwash is obtained. The surfaces of the aircraft, wake and diaphragm (if necessary) are divided into small quadrilateral elements which are approximated with hyperboloidal surfaces. The potential and its normal derivative are assumed to be constant within each element. This yields a set of linear algebraic equations and the coefficients are evaluated analytically. By using Gaussian elimination method, equations are solved for the potentials at the centroids of elements. The pressure coefficient is evaluated by the finite different method; the lift and moment coefficients are evaluated by numerical integration. Numerical results are presented, and applications to flutter are also included.

A new treatment of nonlocality in scattering process

NASA Astrophysics Data System (ADS)

Upadhyay, N. J.; Bhagwat, A.; Jain, B. K.

2018-01-01

Nonlocality in the scattering potential leads to an integro-differential equation. In this equation nonlocality enters through an integral over the nonlocal potential kernel. The resulting Schrödinger equation is usually handled by approximating r,{r}{\\prime }-dependence of the nonlocal kernel. The present work proposes a novel method to solve the integro-differential equation. The method, using the mean value theorem of integral calculus, converts the nonhomogeneous term to a homogeneous term. The effective local potential in this equation turns out to be energy independent, but has relative angular momentum dependence. This method is accurate and valid for any form of nonlocality. As illustrative examples, the total and differential cross sections for neutron scattering off 12C, 56Fe and 100Mo nuclei are calculated with this method in the low energy region (up to 10 MeV) and are found to be in reasonable accord with the experiments.

Fingerprinting of music scores

NASA Astrophysics Data System (ADS)

Irons, Jonathan; Schmucker, Martin

2004-06-01

Publishers of sheet music are generally reluctant in distributing their content via the Internet. Although online sheet music distribution's advantages are numerous the potential risk of Intellectual Property Rights (IPR) infringement, e.g. illegal online distributions, disables any innovation propensity. While active protection techniques only deter external risk factors, additional technology is necessary to adequately treat further risk factors. For several media types including music scores watermarking technology has been developed, which ebeds information in data by suitable data modifications. Furthermore, fingerprinting or perceptual hasing methods have been developed and are being applied especially for audio. These methods allow the identification of content without prior modifications. In this article we motivate the development of watermarking and fingerprinting technologies for sheet music. Outgoing from potential limitations of watermarking methods we explain why fingerprinting methods are important for sheet music and address potential applications. Finally we introduce a condept for fingerprinting of sheet music.

Effect of Applied Potential on Fatigue Life of Electropolished Nitinol Wires

NASA Astrophysics Data System (ADS)

Sivan, Shiril; Di Prima, Matthew; Weaver, Jason D.

2017-09-01

Nitinol is used as a metallic biomaterial in medical devices due to its shape memory and pseudoelastic properties. The clinical performance of nitinol depends on factors which include the surface finish, the local environment, and the mechanical loads to which the device is subjected. Preclinical evaluations of device durability are performed with fatigue tests while electrochemical characterization methods such as ASTM F2129 are employed to evaluate corrosion susceptibility by determining the rest potential and breakdown potential. However, it is well established that the rest potential of a metal surface can vary with the local environment. Very little is known regarding the influence of voltage on fatigue life of nitinol. In this study, we developed a fatigue testing method in which an electrochemical system was integrated with a rotary bend wire fatigue tester. Samples were fatigued at various strain levels at electropotentials anodic and cathodic to the rest potential to determine if it could influence fatigue life. Wires at potentials negative to the rest potential had a significantly higher number of cycles to fracture than wires held at potentials above the breakdown potential. For wires for which no potential was applied, they had fatigue life similar to wires at negative potentials.

Interior-Point Methods for Linear Programming: A Review

ERIC Educational Resources Information Center

Singh, J. N.; Singh, D.

2002-01-01

The paper reviews some recent advances in interior-point methods for linear programming and indicates directions in which future progress can be made. Most of the interior-point methods belong to any of three categories: affine-scaling methods, potential reduction methods and central path methods. These methods are discussed together with…

Stresses and elastic constants of crystalline sodium, from molecular dynamics

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

Schiferl, S.K.

1985-02-01

The stresses and the elastic constants of bcc sodium are calculated by molecular dynamics (MD) for temperatures to T = 340K. The total adiabatic potential of a system of sodium atoms is represented by pseudopotential model. The resulting expression has two terms: a large, strictly volume-dependent potential, plus a sum over ion pairs of a small, volume-dependent two-body potential. The stresses and the elastic constants are given as strain derivatives of the Helmholtz free energy. The resulting expressions involve canonical ensemble averages (and fluctuation averages) of the position and volume derivatives of the potential. An ensemble correction relates the resultsmore » to MD equilibrium averages. Evaluation of the potential and its derivatives requires the calculation of integrals with infinite upper limits of integration, and integrand singularities. Methods for calculating these integrals and estimating the effects of integration errors are developed. A method is given for choosing initial conditions that relax quickly to a desired equilibrium state. Statistical methods developed earlier for MD data are extended to evaluate uncertainties in fluctuation averages, and to test for symmetry. 45 refs., 10 figs., 4 tabs.« less

An Extension of the Krieger-Li-Iafrate Approximation to the Optimized-Effective-Potential Method

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

Wilson, B.G.

1999-11-11

The Krieger-Li-Iafrate approximation can be expressed as the zeroth order result of an unstable iterative method for solving the integral equation form of the optimized-effective-potential method. By pre-conditioning the iterate a first order correction can be obtained which recovers the bulk of quantal oscillations missing in the zeroth order approximation. A comparison of calculated total energies are given with Krieger-Li-Iafrate, Local Density Functional, and Hyper-Hartree-Fock results for non-relativistic atoms and ions.

Inflight Microbial Monitoring - An Alternative Method to Culture Based Detection Currently Used on the International Space Station

NASA Technical Reports Server (NTRS)

Khodadad, Christina L.; Birmele, Michele N.; Hummerick, Mary E.; Roman, Monsi; Smith, David J.

2015-01-01

Microorganisms including potential human pathogens have been detected on the International Space Station (ISS). The potential to introduce new microorganisms occurs with every exchange of crew or addition of equipment or supplies. Current microbial monitoring methods require enrichment of microorganisms and a 48-hour incubation time resulting in an increase in microbial load, detecting a limited number of unidentified microorganisms. An expedient, low-cost, in-flight method of microbial detection, identification, and enumeration is warranted.

Development of a Method to Determine The Autoxidation of Turbine Fuels.

DTIC Science & Technology

1992-05-01

By 6 G.E. Fodor D.W. Naegeli Belvoir Fuels and Lubricants Research Facility (SwRI) Southwest Research Institute San Antonio, Texas Under Contract to -6...G.E., Naegeli , D.W., Kohl, K.B., and Cuellar, Jr., J.P., "Development of a Test Method to Determine Potential Peroxide Content in Turbine Fuels...June 1985. 5. Fodor, G.E. and Naegeli , D.W., "Development of a Test Method to Determine Potential Peroxide Content in Turbine Fuels," Conference

Simple tool for the rapid, automated quantification of glacier advance/retreat observations using multiple methods

NASA Astrophysics Data System (ADS)

Lea, J.

2017-12-01

The quantification of glacier change is a key variable within glacier monitoring, with the method used potentially being crucial to ensuring that data can be appropriately compared with environmental data. The topic and timescales of study (e.g. land/marine terminating environments; sub-annual/decadal/centennial/millennial timescales) often mean that different methods are more suitable for different problems. However, depending on the GIS/coding expertise of the user, some methods can potentially be time consuming to undertake, making large-scale studies problematic. In addition, examples exist where different users have nominally applied the same methods in different studies, though with minor methodological inconsistencies in their approach. In turn, this will have implications for data homogeneity where regional/global datasets may be constructed. Here, I present a simple toolbox scripted in a Matlab® environment that requires only glacier margin and glacier centreline data to quantify glacier length, glacier change between observations, rate of change, in addition to other metrics. The toolbox includes the option to apply the established centreline or curvilinear box methods, or a new method: the variable box method - designed for tidewater margins where box width is defined as the total width of the individual terminus observation. The toolbox is extremely flexible, and has the option to be applied as either Matlab® functions within user scripts, or via a graphical user interface (GUI) for those unfamiliar with a coding environment. In both instances, there is potential to apply the methods quickly to large datasets (100s-1000s of glaciers, with potentially similar numbers of observations each), thus ensuring large scale methodological consistency (and therefore data homogeneity) and allowing regional/global scale analyses to be achievable for those with limited GIS/coding experience. The toolbox has been evaluated against idealised scenarios demonstrating its accuracy, while feedback from undergraduate students who have trialled the toolbox is that it is intuitive and simple to use. When released, the toolbox will be free and open source allowing users to potentially modify, improve and expand upon the current version.

Radiological environmental dose assessment methods and compliance dose results for 2015 operations at the Savannah River Site

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

Jannik, G. T.; Dixon, K. L.

This report presents the environmental dose assessment methods and the estimated potential doses to the offsite public from 2015 Savannah River Site (SRS) atmospheric and liquid radioactive releases. Also documented are potential doses from special-case exposure scenarios - such as the consumption of deer meat, fish, and goat milk.

A New Approach to Aircraft Robust Performance Analysis

NASA Technical Reports Server (NTRS)

Gregory, Irene M.; Tierno, Jorge E.

2004-01-01

A recently developed algorithm for nonlinear system performance analysis has been applied to an F16 aircraft to begin evaluating the suitability of the method for aerospace problems. The algorithm has a potential to be much more efficient than the current methods in performance analysis for aircraft. This paper is the initial step in evaluating this potential.

Race and Research Methods Anxiety in an Undergraduate Sample: The Potential Effects of Self-Perception

ERIC Educational Resources Information Center

Eckberg, Deborah A.

2015-01-01

This study explores race as a potential predictor of research methods anxiety among a sample of undergraduates. While differences in academic achievement based on race and ethnicity have been well documented, few studies have examined racial differences in anxiety with regard to specific subject matter in undergraduate curricula. This exploratory…

Systematic Convergence in Applying Variational Method to Double-Well Potential

ERIC Educational Resources Information Center

Mei, Wai-Ning

2016-01-01

In this work, we demonstrate the application of the variational method by computing the ground- and first-excited state energies of a double-well potential. We start with the proper choice of the trial wave functions using optimized parameters, and notice that accurate expectation values in excellent agreement with the numerical results can be…

Work function measurements by the field emission retarding potential method

NASA Technical Reports Server (NTRS)

Swanson, L. W.; Strayer, R. W.; Mackie, W. A.

1971-01-01

Using the field emission retarding potential method true work functions have been measured for the following monocrystalline substrates: W(110), W(111), W(100), Nb(100), Ni(100), Cu(100), Ir(110) and Ir(111). The electron elastic and inelastic reflection coefficients from several of these surfaces have also been examined near zero primary beam energy.

Identifying High Academic Potential in Australian Aboriginal Children Using Dynamic Testing

ERIC Educational Resources Information Center

Chaffey, Graham W.; Bailey, Stan B.; Vine, Ken W.

2015-01-01

The primary purpose of this study was to determine the effectiveness of dynamic testing as a method for identifying high academic potential in Australian Aboriginal children. The 79 participating Aboriginal children were drawn from Years 3-5 in rural schools in northern New South Wales. The dynamic testing method used in this study involved a…

Random Walk Method for Potential Problems

NASA Technical Reports Server (NTRS)

Krishnamurthy, T.; Raju, I. S.

2002-01-01

A local Random Walk Method (RWM) for potential problems governed by Lapalace's and Paragon's equations is developed for two- and three-dimensional problems. The RWM is implemented and demonstrated in a multiprocessor parallel environment on a Beowulf cluster of computers. A speed gain of 16 is achieved as the number of processors is increased from 1 to 23.

Oak regeneration potential increased by shelterwood treatments

Treesearch

Richard C. Schlesinger; Ivan L. Sander; Kenneth R. Davidson

1993-01-01

In much of the Central Hardwood Forest Region, oak species are not regenerating well, even though large oak trees are common within the existing forests. The shelterwood method has been suggested as a potential tool for establishing and developing advanced regeneration where it is lacking. The 10-yr results from a study of several variants of the shelterwood method...

Density-Difference-Driven Optimized Embedding Potential Method To Study the Spectroscopy of Br₂ in Water Clusters.

PubMed

Roncero, Octavio; Aguado, Alfredo; Batista-Romero, Fidel A; Bernal-Uruchurtu, Margarita I; Hernández-Lamoneda, Ramón

2015-03-10

A variant of the density difference driven optimized embedding potential (DDD-OEP) method, proposed by Roncero et al. (J. Chem. Phys. 2009, 131, 234110), has been applied to the calculation of excited states of Br2 within small water clusters. It is found that the strong interaction of Br2 with the lone electronic pair of the water molecules makes necessary to optimize specific embedding potentials for ground and excited electronic states, separately and using the corresponding densities. Diagnosis and convergence studies are presented with the aim of providing methods to be applied for the study of chromophores in solution. Also, some preliminary results obtained for the study of electronic states of Br2 in clathrate cages are presented.

Computer simulation of surface and film processes

NASA Technical Reports Server (NTRS)

Tiller, W. A.; Halicioglu, M. T.

1983-01-01

Adequate computer methods, based on interactions between discrete particles, provide information leading to an atomic level understanding of various physical processes. The success of these simulation methods, however, is related to the accuracy of the potential energy function representing the interactions among the particles. The development of a potential energy function for crystalline SiO2 forms that can be employed in lengthy computer modelling procedures was investigated. In many of the simulation methods which deal with discrete particles, semiempirical two body potentials were employed to analyze energy and structure related properties of the system. Many body interactions are required for a proper representation of the total energy for many systems. Many body interactions for simulations based on discrete particles are discussed.

System and method for evaluating a wire conductor

DOEpatents

Panozzo, Edward; Parish, Harold

2013-10-22

A method of evaluating an electrically conductive wire segment having an insulated intermediate portion and non-insulated ends includes passing the insulated portion of the wire segment through an electrically conductive brush. According to the method, an electrical potential is established on the brush by a power source. The method also includes determining a value of electrical current that is conducted through the wire segment by the brush when the potential is established on the brush. The method additionally includes comparing the value of electrical current conducted through the wire segment with a predetermined current value to thereby evaluate the wire segment. A system for evaluating an electrically conductive wire segment is also disclosed.

Wavelet-promoted sparsity for non-invasive reconstruction of electrical activity of the heart.

PubMed

Cluitmans, Matthijs; Karel, Joël; Bonizzi, Pietro; Volders, Paul; Westra, Ronald; Peeters, Ralf

2018-05-12

We investigated a novel sparsity-based regularization method in the wavelet domain of the inverse problem of electrocardiography that aims at preserving the spatiotemporal characteristics of heart-surface potentials. In three normal, anesthetized dogs, electrodes were implanted around the epicardium and body-surface electrodes were attached to the torso. Potential recordings were obtained simultaneously on the body surface and on the epicardium. A CT scan was used to digitize a homogeneous geometry which consisted of the body-surface electrodes and the epicardial surface. A novel multitask elastic-net-based method was introduced to regularize the ill-posed inverse problem. The method simultaneously pursues a sparse wavelet representation in time-frequency and exploits correlations in space. Performance was assessed in terms of quality of reconstructed epicardial potentials, estimated activation and recovery time, and estimated locations of pacing, and compared with performance of Tikhonov zeroth-order regularization. Results in the wavelet domain obtained higher sparsity than those in the time domain. Epicardial potentials were non-invasively reconstructed with higher accuracy than with Tikhonov zeroth-order regularization (p < 0.05), and recovery times were improved (p < 0.05). No significant improvement was found in terms of activation times and localization of origin of pacing. Next to improved estimation of recovery isochrones, which is important when assessing substrate for cardiac arrhythmias, this novel technique opens potentially powerful opportunities for clinical application, by allowing to choose wavelet bases that are optimized for specific clinical questions. Graphical Abstract The inverse problem of electrocardiography is to reconstruct heart-surface potentials from recorded bodysurface electrocardiograms (ECGs) and a torso-heart geometry. However, it is ill-posed and solving it requires additional constraints for regularization. We introduce a regularization method that simultaneously pursues a sparse wavelet representation in time-frequency and exploits correlations in space. Our approach reconstructs epicardial (heart-surface) potentials with higher accuracy than common methods. It also improves the reconstruction of recovery isochrones, which is important when assessing substrate for cardiac arrhythmias. This novel technique opens potentially powerful opportunities for clinical application, by allowing to choose wavelet bases that are optimized for specific clinical questions.

A Global Sensitivity Analysis Method on Maximum Tsunami Wave Heights to Potential Seismic Source Parameters

NASA Astrophysics Data System (ADS)

Ren, Luchuan

2015-04-01

A Global Sensitivity Analysis Method on Maximum Tsunami Wave Heights to Potential Seismic Source Parameters Luchuan Ren, Jianwei Tian, Mingli Hong Institute of Disaster Prevention, Sanhe, Heibei Province, 065201, P.R. China It is obvious that the uncertainties of the maximum tsunami wave heights in offshore area are partly from uncertainties of the potential seismic tsunami source parameters. A global sensitivity analysis method on the maximum tsunami wave heights to the potential seismic source parameters is put forward in this paper. The tsunami wave heights are calculated by COMCOT ( the Cornell Multi-grid Coupled Tsunami Model), on the assumption that an earthquake with magnitude MW8.0 occurred at the northern fault segment along the Manila Trench and triggered a tsunami in the South China Sea. We select the simulated results of maximum tsunami wave heights at specific sites in offshore area to verify the validity of the method proposed in this paper. For ranking importance order of the uncertainties of potential seismic source parameters (the earthquake's magnitude, the focal depth, the strike angle, dip angle and slip angle etc..) in generating uncertainties of the maximum tsunami wave heights, we chose Morris method to analyze the sensitivity of the maximum tsunami wave heights to the aforementioned parameters, and give several qualitative descriptions of nonlinear or linear effects of them on the maximum tsunami wave heights. We quantitatively analyze the sensitivity of the maximum tsunami wave heights to these parameters and the interaction effects among these parameters on the maximum tsunami wave heights by means of the extended FAST method afterward. The results shows that the maximum tsunami wave heights are very sensitive to the earthquake magnitude, followed successively by the epicenter location, the strike angle and dip angle, the interactions effect between the sensitive parameters are very obvious at specific site in offshore area, and there exist differences in importance order in generating uncertainties of the maximum tsunami wave heights for same group parameters at different specific sites in offshore area. These results are helpful to deeply understand the relationship between the tsunami wave heights and the seismic tsunami source parameters. Keywords: Global sensitivity analysis; Tsunami wave height; Potential seismic tsunami source parameter; Morris method; Extended FAST method

Antioxidant potential of mulberry and non-mulberry silk sericin and its implications in biomedicine.

PubMed

Kumar, Jadi Praveen; Mandal, Biman B

2017-07-01

Sericin, a principal constituent of silk, is widely used in various biomedical applications. In addition, conferring protection against free radicals and oxidative damage add more value to its therapeutic potential. However, the antioxidant (AO) properties of silk sericin (SS) remains contingent on extraction procedures. In the present study, we have evaluated the effect of different extraction methods (conventional, autoclaving, urea, alkali and acid-degradation) on AO properties of SS from three Indian silk varieties [Antheraea assamensis (AA), Philosamia ricini (PR) and Bombyx mori (BM)]. The physico-chemical characterization studies revealed that the molecular weight of SS isolates of each method ranged from 10 to 220kDa along with varied protein structural biochemistry. SS extracts using urea-degradation (BM, PR and AA), conventional method and alkali-degradation (BM) displayed high percentage of β-sheets, random coils and turns. Acid-degraded SS (PR, followed by AA and BM) showed the highest total flavonoid content while conventional method (PR), autoclaving (AA) and alkali-degradation (BM) displayed lowest flavonoid levels. Interestingly, SS extracted by autoclaving (BM and AA), acid-degradation (PR), conventional and alkali-degradation (BM, AA and PR) methods exhibited 50% reduction of 2, 2-diphenyl-1-picrylhydrazyl (DPPH) radical. Moreover, the efficacy of antioxidant potential of SS extracted by different methods was found to be in the order of "alkali>autoclaving>conventional" as demonstrated in L929 cells. Correspondingly, the anti-lipid peroxidation activity of SS extracted by alkali method (AA, BM and PR) further confirmed better AO properties amid others. Thus, the present study demonstrates that the extraction methods may significantly affect AO activity of SS which might be of importance for potential cosmetic applications. Copyright © 2017 Elsevier Inc. All rights reserved.

Pair potentials for liquid sodium near freezing from electron theory and from inversion of the measured structure factor

NASA Astrophysics Data System (ADS)

Perrot, F.; March, N. H.

An effective pair potential for liquid sodium near freezing has been calculated from electron theory using the density-functional method. The main features of the potential extracted by Reatto, Levesque, and Weis [phys. Rev. A 33, 3451 (1986)] by inverting the measured structure factor of Greenfield, Wellendorf, and Wiser [Phys. Rev. A 4, 1607 (1971)] are faithfully reflected by electron theory. To obtain precise agreement between the two methods will evidently require further progress in setting up nonlocal exchange and correlation functionals.

An underdamped stochastic resonance method with stable-state matching for incipient fault diagnosis of rolling element bearings

NASA Astrophysics Data System (ADS)

Lei, Yaguo; Qiao, Zijian; Xu, Xuefang; Lin, Jing; Niu, Shantao

2017-09-01

Most traditional overdamped monostable, bistable and even tristable stochastic resonance (SR) methods have three shortcomings in weak characteristic extraction: (1) their potential structures characterized by single stable-state type are insufficient to match with the complicated and diverse mechanical vibration signals; (2) they vulnerably suffer the interference from multiscale noise and largely depend on the help of highpass filters whose parameters are selected subjectively, probably resulting in false detection; and (3) their rescaling factors are fixed as constants generally, thereby ignoring the synergistic effect among vibration signals, potential structures and rescaling factors. These three shortcomings have limited the enhancement ability of SR. To explore the SR potential, this paper initially investigates the SR in a multistable system by calculating its output spectral amplification, further analyzes its output frequency response numerically, then examines the effect of both damping and rescaling factors on output responses and finally presents a promising underdamped SR method with stable-state matching for incipient bearing fault diagnosis. This method has three advantages: (1) the diversity of stable-state types in a multistable potential makes it easy to match with various vibration signals; (2) the underdamped multistable SR, equivalent to a moving nonlinear bandpass filter that is dependent on the rescaling factors, is able to suppress the multiscale noise; and (3) the synergistic effect among vibration signals, potential structures and rescaling and damping factors is achieved using quantum genetic algorithms whose fitness functions are new weighted signal-to-noise ratio (WSNR) instead of SNR. Therefore, the proposed method is expected to possess good enhancement ability. Simulated and experimental data of rolling element bearings demonstrate its effectiveness. The comparison results show that the proposed method is able to obtain higher amplitude at target frequency and larger output WSNR, and performs better than traditional SR methods.

A comparison of classical and intelligent methods to detect potential thermal anomalies before the 11 August 2012 Varzeghan, Iran, earthquake (Mw = 6.4)

NASA Astrophysics Data System (ADS)

Akhoondzadeh, M.

2013-04-01

In this paper, a number of classical and intelligent methods, including interquartile, autoregressive integrated moving average (ARIMA), artificial neural network (ANN) and support vector machine (SVM), have been proposed to quantify potential thermal anomalies around the time of the 11 August 2012 Varzeghan, Iran, earthquake (Mw = 6.4). The duration of the data set, which is comprised of Aqua-MODIS land surface temperature (LST) night-time snapshot images, is 62 days. In order to quantify variations of LST data obtained from satellite images, the air temperature (AT) data derived from the meteorological station close to the earthquake epicenter has been taken into account. For the models examined here, results indicate the following: (i) ARIMA models, which are the most widely used in the time series community for short-term forecasting, are quickly and easily implemented, and can efficiently act through linear solutions. (ii) A multilayer perceptron (MLP) feed-forward neural network can be a suitable non-parametric method to detect the anomalous changes of a non-linear time series such as variations of LST. (iii) Since SVMs are often used due to their many advantages for classification and regression tasks, it can be shown that, if the difference between the predicted value using the SVM method and the observed value exceeds the pre-defined threshold value, then the observed value could be regarded as an anomaly. (iv) ANN and SVM methods could be powerful tools in modeling complex phenomena such as earthquake precursor time series where we may not know what the underlying data generating process is. There is good agreement in the results obtained from the different methods for quantifying potential anomalies in a given LST time series. This paper indicates that the detection of the potential thermal anomalies derive credibility from the overall efficiencies and potentialities of the four integrated methods.

Milky Way mass and potential recovery using tidal streams in a realistic halo

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

Bonaca, Ana; Geha, Marla; Küpper, Andreas H. W.

2014-11-01

We present a new method for determining the Galactic gravitational potential based on forward modeling of tidal stellar streams. We use this method to test the performance of smooth and static analytic potentials in representing realistic dark matter halos, which have substructure and are continually evolving by accretion. Our FAST-FORWARD method uses a Markov Chain Monte Carlo algorithm to compare, in six-dimensional phase space, an 'observed' stream to models created in trial analytic potentials. We analyze a large sample of streams that evolved in the Via Lactea II (VL2) simulation, which represents a realistic Galactic halo potential. The recovered potentialmore » parameters are in agreement with the best fit to the global, present-day VL2 potential. However, merely assuming an analytic potential limits the dark matter halo mass measurement to an accuracy of 5%-20%, depending on the choice of analytic parameterization. Collectively, the mass estimates using streams from our sample reach this fundamental limit, but individually they can be highly biased. Individual streams can both under- and overestimate the mass, and the bias is progressively worse for those with smaller perigalacticons, motivating the search for tidal streams at galactocentric distances larger than 70 kpc. We estimate that the assumption of a static and smooth dark matter potential in modeling of the GD-1- and Pal5-like streams introduces an error of up to 50% in the Milky Way mass estimates.« less

Sodium influxes in internally perfused squid giant axon during voltage clamp

PubMed Central

Atwater, I.; Bezanilla, F.; Rojas, E.

1969-01-01

1. An experimental method for measuring ionic influxes during voltage clamp in the giant axon of Dosidicus is described; the technique combines intracellular perfusion with a method for controlling membrane potential. 2. Sodium influx determinations were carried out while applying rectangular pulses of membrane depolarization. The ratio `measured sodium influx/computed ionic flux during the early current' is 0·92 ± 0·12. 3. Plots of measured sodium influx and computed ionic flux during the early current against membrane potential are very similar. There was evidence that the membrane potential at which the sodium influx vanishes is the potential at which the early current reverses. PMID:5767887

Bethe-Salpeter wave functions of ηc(1S, 2S) and ψ(1S, 2S) states: local-potential description of the charmonium system revisited

NASA Astrophysics Data System (ADS)

Nochi, Kazuki; Kawanai, Taichi; Sasaki, Shoichi

2018-03-01

The quark potential models with an energy-independent central potential have been successful for understanding the conventional charmonium states especially below the open charm threshold. As one might consider, however, the interquark potential is in general energy-dependent, and its tendency gets stronger in higher lying states. Confirmation of whether the interquark potential is energy-independent is also important to verify the validity of the quark potential models. In this talk, we examine the energy dependence of the charmonium potential, which can be determined from the Bethe-Salpeter (BS) amplitudes of cc̅ mesons in lattice QCD.We first calculate the BS amplitudes of radially excited charmonium states, the ηc(2S) and ψ(2S) states, using the variational method and then determine both the quark kinetic mass and the charmonium potential within the HAL QCD method. Through a direct comparison of charmonium potentials determined from both the 1S and 2S states, we confirm that neither the central nor spin-spin potential shows visible energy dependence at least up to 2S state.

Renormalization of the Brazilian chiral nucleon-nucleon potential

NASA Astrophysics Data System (ADS)

Da Rocha, Carlos A.; Timóteo, Varese S.

2013-03-01

In this work we present a renormalization of the Brazilian nucleon-nucleon (NN) potential using a subtractive method. We show that the exchange of correlated two pion is important for isovector channels, mainly in tensor and central potentials.

Using a binary logistic regression method and GIS for evaluating and mapping the groundwater spring potential in the Sultan Mountains (Aksehir, Turkey)

NASA Astrophysics Data System (ADS)

Ozdemir, Adnan

2011-07-01

SummaryThe purpose of this study is to produce a groundwater spring potential map of the Sultan Mountains in central Turkey, based on a logistic regression method within a Geographic Information System (GIS) environment. Using field surveys, the locations of the springs (440 springs) were determined in the study area. In this study, 17 spring-related factors were used in the analysis: geology, relative permeability, land use/land cover, precipitation, elevation, slope, aspect, total curvature, plan curvature, profile curvature, wetness index, stream power index, sediment transport capacity index, distance to drainage, distance to fault, drainage density, and fault density map. The coefficients of the predictor variables were estimated using binary logistic regression analysis and were used to calculate the groundwater spring potential for the entire study area. The accuracy of the final spring potential map was evaluated based on the observed springs. The accuracy of the model was evaluated by calculating the relative operating characteristics. The area value of the relative operating characteristic curve model was found to be 0.82. These results indicate that the model is a good estimator of the spring potential in the study area. The spring potential map shows that the areas of very low, low, moderate and high groundwater spring potential classes are 105.586 km 2 (28.99%), 74.271 km 2 (19.906%), 101.203 km 2 (27.14%), and 90.05 km 2 (24.671%), respectively. The interpretations of the potential map showed that stream power index, relative permeability of lithologies, geology, elevation, aspect, wetness index, plan curvature, and drainage density play major roles in spring occurrence and distribution in the Sultan Mountains. The logistic regression approach has not yet been used to delineate groundwater potential zones. In this study, the logistic regression method was used to locate potential zones for groundwater springs in the Sultan Mountains. The evolved model was found to be in strong agreement with the available groundwater spring test data. Hence, this method can be used routinely in groundwater exploration under favourable conditions.

Simulation of Liquid Droplet in Air and on a Solid Surface

NASA Astrophysics Data System (ADS)

Launglucknavalai, Kevin

Although multiphase gas and liquid phenomena occurs widely in engineering problems, many aspects of multiphase interaction like within droplet dynamics are still not quantified. This study aims to qualify the Lattice Boltzmann (LBM) Interparticle Potential multiphase computational method in order to build a foundation for future multiphase research. This study consists of two overall sections. The first section in Chapter 2 focuses on understanding the LBM method and Interparticle Potential model. It outlines the LBM method and how it relates to macroscopic fluid dynamics. The standard form of LBM is obtained. The perturbation solution obtaining the Navier-Stokes equations from the LBM equation is presented. Finally, the Interparticle Potential model is incorporated into the numerical LBM method. The second section in Chapter 3 presents the verification and validation cases to confirm the behavior of the single-phase and multiphase LBM models. Experimental and analytical results are used briefly to compare with numerical results when possible using Poiseuille channel flow and flow over a cylinder. While presenting the numerical results, practical considerations like converting LBM scale variables to physical scale variables are considered. Multiphase results are verified using Laplaces law and artificial behaviors of the model are explored. In this study, a better understanding of the LBM method and Interparticle Potential model is gained. This allows the numerical method to be used for comparison with experimental results in the future and provides a better understanding of multiphase physics overall.

Accurate computation of gravitational field of a tesseroid

NASA Astrophysics Data System (ADS)

Fukushima, Toshio

2018-02-01

We developed an accurate method to compute the gravitational field of a tesseroid. The method numerically integrates a surface integral representation of the gravitational potential of the tesseroid by conditionally splitting its line integration intervals and by using the double exponential quadrature rule. Then, it evaluates the gravitational acceleration vector and the gravity gradient tensor by numerically differentiating the numerically integrated potential. The numerical differentiation is conducted by appropriately switching the central and the single-sided second-order difference formulas with a suitable choice of the test argument displacement. If necessary, the new method is extended to the case of a general tesseroid with the variable density profile, the variable surface height functions, and/or the variable intervals in longitude or in latitude. The new method is capable of computing the gravitational field of the tesseroid independently on the location of the evaluation point, namely whether outside, near the surface of, on the surface of, or inside the tesseroid. The achievable precision is 14-15 digits for the potential, 9-11 digits for the acceleration vector, and 6-8 digits for the gradient tensor in the double precision environment. The correct digits are roughly doubled if employing the quadruple precision computation. The new method provides a reliable procedure to compute the topographic gravitational field, especially that near, on, and below the surface. Also, it could potentially serve as a sure reference to complement and elaborate the existing approaches using the Gauss-Legendre quadrature or other standard methods of numerical integration.

A method for recording resistance changes non-invasively during neuronal depolarization with a view to imaging brain activity with electrical impedance tomography.

PubMed

Gilad, Ori; Ghosh, Anthony; Oh, Dongin; Holder, David S

2009-05-30

Electrical impedance tomography (EIT) is a recently developed medical imaging method which has the potential to produce images of fast neuronal depolarization in the brain. The principle is that current remains in the extracellular space at rest but passes into the intracellular space during depolarization through open ion channels. As current passes into the intracellular space across the capacitance of cell membranes at higher frequencies, applied current needs to be below 100 Hz. A method is presented for its measurement with subtraction of the contemporaneous evoked potentials which occur in the same frequency band. Neuronal activity is evoked by stimulation and resistance is recorded from the potentials resulting from injection of a constant current square wave at 1 Hz with amplitude less than 25% of the threshold for stimulating neuronal activity. Potentials due to the evoked activity and the injected square wave are removed by subtraction. The method was validated with compound action potentials in crab walking leg nerve. Resistance changes of -0.85+/-0.4% (mean+/-SD) occurred which decreased from -0.97+/-0.43% to -0.46+/-0.16% with spacing of impedance current application electrodes from 2 to 8 mm but did not vary significantly with applied currents of 1-10 microA. These tallied with biophysical modelling, and so were consistent with a genuine physiological origin. This method appears to provide a reproducible and artefact free means for recording resistance changes during neuronal activity which could lead to the long-term goal of imaging of fast neural activity in the brain.

Discerning trends in multiplex immunoassay technology with potential for resource-limited settings.

PubMed

Gordon, Julian; Michel, Gerd

2012-04-01

In the search for more powerful tools for diagnoses of endemic diseases in resource-limited settings, we have been analyzing technologies with potential applicability. Increasingly, the process focuses on readily accessible bodily fluids combined with increasingly powerful multiplex capabilities to unambiguously diagnose a condition without resorting to reliance on a sophisticated reference laboratory. Although these technological advances may well have important implications for the sensitive and specific detection of disease, to date their clinical utility has not been demonstrated, especially in resource-limited settings. Furthermore, many emerging technological developments are in fields of physics or engineering, which are not readily available to or intelligible to clinicians or clinical laboratory scientists. This review provides a look at technology trends that could have applicability to high-sensitivity multiplexed immunoassays in resource-limited settings. Various technologies are explained and assessed according to potential for reaching relevant limits of cost, sensitivity, and multiplex capability. Frequently, such work is reported in technical journals not normally read by clinical scientists, and the authors make enthusiastic claims for the potential of their technology while ignoring potential pitfalls. Thus it is important to draw attention to technical hurdles that authors may not be publicizing. Immunochromatographic assays, optical methods including those involving waveguides, electrochemical methods, magnetorestrictive methods, and field-effect transistor methods based on nanotubes, nanowires, and nanoribbons reveal possibilities as next-generation technologies.

Analytical solutions of the Klein-Gordon equation for Manning-Rosen potential with centrifugal term through Nikiforov-Uvarov method

NASA Astrophysics Data System (ADS)

Hatami, N.; Setare, M. R.

2017-10-01

We present approximate analytical solutions of the Klein-Gordon equation with arbitrary l state for the Manning-Rosen potential using the Nikiforov-Uvarov method and adopting the approximation scheme for the centrifugal term. We provide the bound state energy spectrum and the wave function in terms of the hypergeometric functions.

Potential relative increment (PRI): a new method to empirically derive optimal tree diameter growth

Treesearch

Don C Bragg

2001-01-01

Potential relative increment (PRI) is a new method to derive optimal diameter growth equations using inventory information from a large public database. Optimal growth equations for 24 species were developed using plot and tree records from several states (Michigan, Minnesota, and Wisconsin) of the North Central US. Most species were represented by thousands of...

High-Performance Single-Photon Sources via Spatial Multiplexing

DTIC Science & Technology

2014-01-01

ingredient for tasks such as quantum cryptography , quantum repeater, quantum teleportation, quantum computing, and truly-random number generation. Recently...SECURITY CLASSIFICATION OF: Single photons sources are desired for many potential quantum information applications. One common method to produce...photons sources are desired for many potential quantum information applications. One common method to produce single photons is based on a “heralding

Hydrology Model Formulation within the Training Range Environmental Evaluation and Characterization System (TREECS)

DTIC Science & Technology

2014-02-01

Potential evapotranspiration is computed using the Thornthwaite Method. Infiltration is computed from a water balance. DISCLAIMER: The contents of...precipitation, rainfall, runoff, evapotranspiration , infiltration, and number of days with rainfall. A hydrology model was developed to estimate...temperatures. Potential evapotranspiration (PET) is computed using the Thornthwaite Method. Actual evapotranspiration (ET) and infiltration are computed from a

Quantification of Sesquiterpene Lactones in Asteraceae Plant Extracts: Evaluation of their Allergenic Potential

PubMed Central

Salapovic, Helena; Geier, Johannes; Reznicek, Gottfried

2013-01-01

Sesquiterpene lactones (SLs), mainly those with an activated exocyclic methylene group, are important allergens in Asteraceae (Compositae) plants. As a screening tool, the Compositae mix, consisting of five Asteraceae plant extracts with allergenic potential (feverfew, tansy, arnica, yarrow, and German chamomile) is part of several national patch test baseline series. However, the SL content of the Compositae mix may vary due to the source material. Therefore, a simple spectrophotometric method for the quantitative measurement of SLs with the α-methylene-γ-butyrolactone moiety was developed, giving the percentage of allergenic compounds in plant extracts. The method has been validated and five Asteraceae extracts, namely feverfew (Tanacetum parthenium L.), tansy (Tanacetum vulgare L.), arnica (Arnica montana L.), yarrow (Achillea millefolium L.), and German chamomile (Chamomilla recutita L. Rauschert) that have been used in routine patch test screening were evaluated. A good correlation could be found between the results obtained using the proposed spectrophotometric method and the corresponding clinical results. Thus, the introduced method is a valuable tool for evaluating the allergenic potential and for the simple and efficient quality control of plant extracts with allergenic potential. PMID:24106675

Identification of informative features for predicting proinflammatory potentials of engine exhausts.

PubMed

Wang, Chia-Chi; Lin, Ying-Chi; Lin, Yuan-Chung; Jhang, Syu-Ruei; Tung, Chun-Wei

2017-08-18

The immunotoxicity of engine exhausts is of high concern to human health due to the increasing prevalence of immune-related diseases. However, the evaluation of immunotoxicity of engine exhausts is currently based on expensive and time-consuming experiments. It is desirable to develop efficient methods for immunotoxicity assessment. To accelerate the development of safe alternative fuels, this study proposed a computational method for identifying informative features for predicting proinflammatory potentials of engine exhausts. A principal component regression (PCR) algorithm was applied to develop prediction models. The informative features were identified by a sequential backward feature elimination (SBFE) algorithm. A total of 19 informative chemical and biological features were successfully identified by SBFE algorithm. The informative features were utilized to develop a computational method named FS-CBM for predicting proinflammatory potentials of engine exhausts. FS-CBM model achieved a high performance with correlation coefficient values of 0.997 and 0.943 obtained from training and independent test sets, respectively. The FS-CBM model was developed for predicting proinflammatory potentials of engine exhausts with a large improvement on prediction performance compared with our previous CBM model. The proposed method could be further applied to construct models for bioactivities of mixtures.

Methodology for assessing the probability of corrosion in concrete structures on the basis of half-cell potential and concrete resistivity measurements.

PubMed

Sadowski, Lukasz

2013-01-01

In recent years, the corrosion of steel reinforcement has become a major problem in the construction industry. Therefore, much attention has been given to developing methods of predicting the service life of reinforced concrete structures. The progress of corrosion cannot be visually assessed until a crack or a delamination appears. The corrosion process can be tracked using several electrochemical techniques. Most commonly the half-cell potential measurement technique is used for this purpose. However, it is generally accepted that it should be supplemented with other techniques. Hence, a methodology for assessing the probability of corrosion in concrete slabs by means of a combination of two methods, that is, the half-cell potential method and the concrete resistivity method, is proposed. An assessment of the probability of corrosion in reinforced concrete structures carried out using the proposed methodology is presented. 200 mm thick 750 mm  ×  750 mm reinforced concrete slab specimens were investigated. Potential E corr and concrete resistivity ρ in each point of the applied grid were measured. The experimental results indicate that the proposed methodology can be successfully used to assess the probability of corrosion in concrete structures.

Methods for the computation of detailed geoids and their accuracy

NASA Technical Reports Server (NTRS)

Rapp, R. H.; Rummel, R.

1975-01-01

Two methods for the computation of geoid undulations using potential coefficients and 1 deg x 1 deg terrestrial anomaly data are examined. It was found that both methods give the same final result but that one method allows a more simplified error analysis. Specific equations were considered for the effect of the mass of the atmosphere and a cap dependent zero-order undulation term was derived. Although a correction to a gravity anomaly for the effect of the atmosphere is only about -0.87 mgal, this correction causes a fairly large undulation correction that was not considered previously. The accuracy of a geoid undulation computed by these techniques was estimated considering anomaly data errors, potential coefficient errors, and truncation (only a finite set of potential coefficients being used) errors. It was found that an optimum cap size of 20 deg should be used. The geoid and its accuracy were computed in the Geos 3 calibration area using the GEM 6 potential coefficients and 1 deg x 1 deg terrestrial anomaly data. The accuracy of the computed geoid is on the order of plus or minus 2 m with respect to an unknown set of best earth parameter constants.

Two-body potential model based on cosine series expansion for ionic materials

DOE PAGES

Oda, Takuji; Weber, William J.; Tanigawa, Hisashi

2015-09-23

There is a method to construct a two-body potential model for ionic materials with a Fourier series basis and we examine it. For this method, the coefficients of cosine basis functions are uniquely determined by solving simultaneous linear equations to minimize the sum of weighted mean square errors in energy, force and stress, where first-principles calculation results are used as the reference data. As a validation test of the method, potential models for magnesium oxide are constructed. The mean square errors appropriately converge with respect to the truncation of the cosine series. This result mathematically indicates that the constructed potentialmore » model is sufficiently close to the one that is achieved with the non-truncated Fourier series and demonstrates that this potential virtually provides minimum error from the reference data within the two-body representation. The constructed potential models work appropriately in both molecular statics and dynamics simulations, especially if a two-step correction to revise errors expected in the reference data is performed, and the models clearly outperform two existing Buckingham potential models that were tested. Moreover, the good agreement over a broad range of energies and forces with first-principles calculations should enable the prediction of materials behavior away from equilibrium conditions, such as a system under irradiation.« less

New extended (G'/G)-expansion method to solve nonlinear evolution equation: the (3 + 1)-dimensional potential-YTSF equation.

PubMed

Roshid, Harun-Or-; Akbar, M Ali; Alam, Md Nur; Hoque, Md Fazlul; Rahman, Nizhum

2014-01-01

In this article, a new extended (G'/G) -expansion method has been proposed for constructing more general exact traveling wave solutions of nonlinear evolution equations with the aid of symbolic computation. In order to illustrate the validity and effectiveness of the method, we pick the (3 + 1)-dimensional potential-YTSF equation. As a result, abundant new and more general exact solutions have been achieved of this equation. It has been shown that the proposed method provides a powerful mathematical tool for solving nonlinear wave equations in applied mathematics, engineering and mathematical physics.

Multiscale tomography of buried magnetic structures: its use in the localization and characterization of archaeological structures

NASA Astrophysics Data System (ADS)

Saracco, Ginette; Moreau, Frédérique; Mathé, Pierre-Etienne; Hermitte, Daniel; Michel, Jean-Marie

2007-10-01

We have previously developed a method for characterizing and localizing `homogeneous' buried sources, from the measure of potential anomalies at a fixed height above ground (magnetic, electric and gravity). This method is based on potential theory and uses the properties of the Poisson kernel (real by definition) and the continuous wavelet theory. Here, we relax the assumption on sources and introduce a method that we call the `multiscale tomography'. Our approach is based on the harmonic extension of the observed magnetic field to produce a complex source by use of a complex Poisson kernel solution of the Laplace equation for complex potential field. A phase and modulus are defined. We show that the phase provides additional information on the total magnetic inclination and the structure of sources, while the modulus allows us to characterize its spatial location, depth and `effective degree'. This method is compared to the `complex dipolar tomography', extension of the Patella method that we previously developed. We applied both methods and a classical electrical resistivity tomography to detect and localize buried archaeological structures like antique ovens from magnetic measurements on the Fox-Amphoux site (France). The estimates are then compared with the results of excavations.

A review of traditional and current methods used to potentially reduce toxicity of Aconitum roots in Traditional Chinese Medicine.

PubMed

Liu, Shuai; Li, Fei; Li, Yan; Li, Weifei; Xu, Jinkai; Du, Hong

2017-07-31

Aconitum species are well-known for their medicinal value and high lethal toxicity in many Asian countries, notably China, India and Japan. The tubers are only used after processing in Traditional Chinese Medicine (TCM). They can be used safely and effectively with the methods of decoction, rational compatibility, and correct processing based on traditional experiences and new technologies. However, high toxicological risks still remain due to improper preparation and usage in China and other countries. Therefore, there is a need to clarify the methods of processing and compatibility to ensure their effectiveness and minimize the potential risks. The aim of this paper is to provide a review of traditional and current methods used to potentially reduce toxicity of Aconitum roots in TCM. The use of Aconitum has been investigated and the methods of processing and compatibility throughout history, including recent research, have been reviewed. Using of the methods of rational preparation, reasonable compatibility, and proper processing based on traditional experiences and new technologies, can enable Aconitum to be used safely and effectively. Copyright © 2017 Elsevier Ireland Ltd. All rights reserved.

A tungsten-rhenium interatomic potential for point defect studies

DOE PAGES

Setyawan, Wahyu; Gao, Ning; Kurtz, Richard J.

2018-05-28

A tungsten-rhenium (W-Re) classical interatomic potential is developed within the embedded atom method (EAM) interaction framework. A force-matching method is employed to fit the potential to ab initio forces, energies, and stresses. Simulated annealing is combined with the conjugate gradient technique to search for an optimum potential from over 1000 initial trial sets. The potential is designed for studying point defects in W-Re systems. It gives good predictions of the formation energies of Re defects in W and the binding energies of W self-interstitial clusters with Re. The potential is further evaluated for describing the formation energy of structures inmore » the σ and χ intermetallic phases. The predicted convex-hulls of formation energy are in excellent agreement with ab initio data. In pure Re, the potential can reproduce the formation energies of vacancy and self-interstitial defects sufficiently accurately, and gives the correct ground state self-interstitial configuration. Furthermore, by including liquid structures in the fit, the potential yields a Re melting temperature (3130 K) that is close to the experimental value (3459 K).« less

Potential theory of radiation

NASA Technical Reports Server (NTRS)

Chiu, Huei-Huang

1989-01-01

A theoretical method is being developed by which the structure of a radiation field can be predicted by a radiation potential theory, similar to a classical potential theory. The introduction of a scalar potential is justified on the grounds that the spectral intensity vector is irrotational. The vector is also solenoidal in the limits of a radiation field in complete radiative equilibrium or in a vacuum. This method provides an exact, elliptic type equation that will upgrade the accuracy and the efficiency of the current CFD programs required for the prediction of radiation and flow fields. A number of interesting results emerge from the present study. First, a steady state radiation field exhibits an optically modulated inverse square law distribution character. Secondly, the unsteady radiation field is structured with two conjugate scalar potentials. Each is governed by a Klein-Gordon equation with a frictional force and a restoring force. This steady potential field structure and the propagation of radiation potentials are consistent with the well known results of classical electromagnetic theory. The extension of the radiation potential theory for spray combustion and hypersonic flow is also recommended.

A tungsten-rhenium interatomic potential for point defect studies

NASA Astrophysics Data System (ADS)

Setyawan, Wahyu; Gao, Ning; Kurtz, Richard J.

2018-05-01

A tungsten-rhenium (W-Re) classical interatomic potential is developed within the embedded atom method interaction framework. A force-matching method is employed to fit the potential to ab initio forces, energies, and stresses. Simulated annealing is combined with the conjugate gradient technique to search for an optimum potential from over 1000 initial trial sets. The potential is designed for studying point defects in W-Re systems. It gives good predictions of the formation energies of Re defects in W and the binding energies of W self-interstitial clusters with Re. The potential is further evaluated for describing the formation energy of structures in the σ and χ intermetallic phases. The predicted convex-hulls of formation energy are in excellent agreement with ab initio data. In pure Re, the potential can reproduce the formation energies of vacancies and self-interstitial defects sufficiently accurately and gives the correct ground state self-interstitial configuration. Furthermore, by including liquid structures in the fit, the potential yields a Re melting temperature (3130 K) that is close to the experimental value (3459 K).

A tungsten-rhenium interatomic potential for point defect studies

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

Setyawan, Wahyu; Gao, Ning; Kurtz, Richard J.

A tungsten-rhenium (W-Re) classical interatomic potential is developed within the embedded atom method (EAM) interaction framework. A force-matching method is employed to fit the potential to ab initio forces, energies, and stresses. Simulated annealing is combined with the conjugate gradient technique to search for an optimum potential from over 1000 initial trial sets. The potential is designed for studying point defects in W-Re systems. It gives good predictions of the formation energies of Re defects in W and the binding energies of W self-interstitial clusters with Re. The potential is further evaluated for describing the formation energy of structures inmore » the σ and χ intermetallic phases. The predicted convex-hulls of formation energy are in excellent agreement with ab initio data. In pure Re, the potential can reproduce the formation energies of vacancy and self-interstitial defects sufficiently accurately, and gives the correct ground state self-interstitial configuration. Furthermore, by including liquid structures in the fit, the potential yields a Re melting temperature (3130 K) that is close to the experimental value (3459 K).« less

Analytical solutions of the Dirac equation under Hellmann–Frost–Musulin potential

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

Onate, C.A., E-mail: oaclems14@physicist.net; Onyeaju, M.C.; Ikot, A.N.

2016-12-15

The approximate analytical solutions of the Dirac equation with Hellmann–Frost–Musulin potential have been studied by using the generalized parametric Nikiforov–Uvarov (NU) method for arbitrary spin–orbit quantum number k under the spin and pseudospin symmetries. The Hellmann–Frost–Musulin potential is a superposition potential that consists of Yukawa potential, Coulomb potential, and Frost–Musulin potential. As a particular case, we found the energy levels of the non-relativistic limit of the spin symmetry. The energy equation of Yukawa potential, Coulomb potential, Hellmann potential and Frost–Musulin potential are obtained. Energy values are generated for some diatomic molecules.

SELF-BLM: Prediction of drug-target interactions via self-training SVM.

PubMed

Keum, Jongsoo; Nam, Hojung

2017-01-01

Predicting drug-target interactions is important for the development of novel drugs and the repositioning of drugs. To predict such interactions, there are a number of methods based on drug and target protein similarity. Although these methods, such as the bipartite local model (BLM), show promise, they often categorize unknown interactions as negative interaction. Therefore, these methods are not ideal for finding potential drug-target interactions that have not yet been validated as positive interactions. Thus, here we propose a method that integrates machine learning techniques, such as self-training support vector machine (SVM) and BLM, to develop a self-training bipartite local model (SELF-BLM) that facilitates the identification of potential interactions. The method first categorizes unlabeled interactions and negative interactions among unknown interactions using a clustering method. Then, using the BLM method and self-training SVM, the unlabeled interactions are self-trained and final local classification models are constructed. When applied to four classes of proteins that include enzymes, G-protein coupled receptors (GPCRs), ion channels, and nuclear receptors, SELF-BLM showed the best performance for predicting not only known interactions but also potential interactions in three protein classes compare to other related studies. The implemented software and supporting data are available at https://github.com/GIST-CSBL/SELF-BLM.

SemaTyP: a knowledge graph based literature mining method for drug discovery.

PubMed

Sang, Shengtian; Yang, Zhihao; Wang, Lei; Liu, Xiaoxia; Lin, Hongfei; Wang, Jian

2018-05-30

Drug discovery is the process through which potential new medicines are identified. High-throughput screening and computer-aided drug discovery/design are the two main drug discovery methods for now, which have successfully discovered a series of drugs. However, development of new drugs is still an extremely time-consuming and expensive process. Biomedical literature contains important clues for the identification of potential treatments. It could support experts in biomedicine on their way towards new discoveries. Here, we propose a biomedical knowledge graph-based drug discovery method called SemaTyP, which discovers candidate drugs for diseases by mining published biomedical literature. We first construct a biomedical knowledge graph with the relations extracted from biomedical abstracts, then a logistic regression model is trained by learning the semantic types of paths of known drug therapies' existing in the biomedical knowledge graph, finally the learned model is used to discover drug therapies for new diseases. The experimental results show that our method could not only effectively discover new drug therapies for new diseases, but also could provide the potential mechanism of action of the candidate drugs. In this paper we propose a novel knowledge graph based literature mining method for drug discovery. It could be a supplementary method for current drug discovery methods.

Analytical Method to Evaluate Failure Potential During High-Risk Component Development

NASA Technical Reports Server (NTRS)

Tumer, Irem Y.; Stone, Robert B.; Clancy, Daniel (Technical Monitor)

2001-01-01

Communicating failure mode information during design and manufacturing is a crucial task for failure prevention. Most processes use Failure Modes and Effects types of analyses, as well as prior knowledge and experience, to determine the potential modes of failures a product might encounter during its lifetime. When new products are being considered and designed, this knowledge and information is expanded upon to help designers extrapolate based on their similarity with existing products and the potential design tradeoffs. This paper makes use of similarities and tradeoffs that exist between different failure modes based on the functionality of each component/product. In this light, a function-failure method is developed to help the design of new products with solutions for functions that eliminate or reduce the potential of a failure mode. The method is applied to a simplified rotating machinery example in this paper, and is proposed as a means to account for helicopter failure modes during design and production, addressing stringent safety and performance requirements for NASA applications.

Identification of potential recovery facilities for designing a reverse supply chain network using physical programming

NASA Astrophysics Data System (ADS)

Pochampally, Kishore K.; Gupta, Surendra M.; Kamarthi, Sagar V.

2004-02-01

Although there are many quantitative models in the literature to design a reverse supply chain, every model assumes that all the recovery facilities that are engaged in the supply chain have enough potential to efficiently re-process the incoming used products. Motivated by the risk of re-processing used products in facilities of insufficient potentiality, this paper proposes a method to identify potential facilities in a set of candidate recovery facilities operating in a region where a reverse supply chain is to be established. In this paper, the problem is solved using a newly developed method called physical programming. The most significant advantage of using physical programming is that it allows a decision maker to express his preferences for values of criteria (for comparing the alternatives), not in the traditional form of weights but in terms of ranges of different degrees of desirability, such as ideal range, desirable range, highly desirable range, undesirable range, and unacceptable range. A numerical example is considered to illustrate the proposed method.

Sensitive detection of dopamine via leucodopaminechrome on polyacrylic acid-coated ceria nanorods

NASA Astrophysics Data System (ADS)

Sheng, Weiqin; Zheng, Liang; Liu, Yan; Zhao, Xueqin; Weng, Jian; Zhang, Yang

2017-09-01

The major hurdle in detection of dopamine (DA) by electro-analysis is the presence of physiological interferents with a similar oxidation potential of DA. The conventional method is to enlarge the difference of their oxidation potentials. Here, we report an unconventional method to detect DA via leucodopaminechrome on CeO2 nanorods. Leucodopaminechrome is produced from the cyclization of dopamine-quinone, a product of two-electron oxidation of DA. Thus, its concentration is proportional to the DA concentration. Determining DA is demonstrated by measuring the reduction current of leucodopaminechrome on CeO2 nanorods. CeO2 nanorods demonstrate high electrocatalytic activity for reduction of leucodopaminechrome with a low potential at -0.27 V. The low detection potential of leucodopaminechrome can avoid the interference from ascorbic acid (AA) and uric acid (UA). Therefore, detecting DA via leucodopaminechrome is an effective method to avoid interference from AA and UA, and the suggested biosensor also displays good reproducibility and stability.

A machine learning approach to the potential-field method for implicit modeling of geological structures

NASA Astrophysics Data System (ADS)

Gonçalves, Ítalo Gomes; Kumaira, Sissa; Guadagnin, Felipe

2017-06-01

Implicit modeling has experienced a rise in popularity over the last decade due to its advantages in terms of speed and reproducibility in comparison with manual digitization of geological structures. The potential-field method consists in interpolating a scalar function that indicates to which side of a geological boundary a given point belongs to, based on cokriging of point data and structural orientations. This work proposes a vector potential-field solution from a machine learning perspective, recasting the problem as multi-class classification, which alleviates some of the original method's assumptions. The potentials related to each geological class are interpreted in a compositional data framework. Variogram modeling is avoided through the use of maximum likelihood to train the model, and an uncertainty measure is introduced. The methodology was applied to the modeling of a sample dataset provided with the software Move™. The calculations were implemented in the R language and 3D visualizations were prepared with the rgl package.

Computer Simulation for Pain Management Education: A Pilot Study.

PubMed

Allred, Kelly; Gerardi, Nicole

2017-10-01

Effective pain management is an elusive concept in acute care. Inadequate knowledge has been identified as a barrier to providing optimal pain management. This study aimed to determine student perceptions of an interactive computer simulation as a potential method for learning pain management, as a motivator to read and learn more about pain management, preference over traditional lecture, and its potential to change nursing practice. A post-computer simulation survey with a mixed-methods descriptive design was used in this study. A college of nursing in a large metropolitan university in the Southeast United States. A convenience sample of 30 nursing students in a Bachelor of Science nursing program. An interactive computer simulation was developed as a potential alternative method of teaching pain management to nursing students. Increases in educational gain as well as its potential to change practice were explored. Each participant was asked to complete a survey consisting of 10 standard 5-point Likert scale items and 5 open-ended questions. The survey was used to evaluate the students' perception of the simulation, specifically related to educational benefit, preference compared with traditional teaching methods, and perceived potential to change nursing practice. Data provided descriptive statistics for initial evaluation of the computer simulation. The responses on the survey suggest nursing students perceive the computer simulation to be entertaining, fun, educational, occasionally preferred over regular lecture, and with potential to change practice. Preliminary data support the use of computer simulation in educating nursing students about pain management. Copyright © 2017 American Society for Pain Management Nursing. Published by Elsevier Inc. All rights reserved.

Exact analytical modeling of magnetic vector potential in surface inset permanent magnet DC machines considering magnet segmentation

NASA Astrophysics Data System (ADS)

Jabbari, Ali

2018-01-01

Surface inset permanent magnet DC machine can be used as an alternative in automation systems due to their high efficiency and robustness. Magnet segmentation is a common technique in order to mitigate pulsating torque components in permanent magnet machines. An accurate computation of air-gap magnetic field distribution is necessary in order to calculate machine performance. An exact analytical method for magnetic vector potential calculation in surface inset permanent magnet machines considering magnet segmentation has been proposed in this paper. The analytical method is based on the resolution of Laplace and Poisson equations as well as Maxwell equation in polar coordinate by using sub-domain method. One of the main contributions of the paper is to derive an expression for the magnetic vector potential in the segmented PM region by using hyperbolic functions. The developed method is applied on the performance computation of two prototype surface inset magnet segmented motors with open circuit and on load conditions. The results of these models are validated through FEM method.

Methods for finding transition states on reduced potential energy surfaces

NASA Astrophysics Data System (ADS)

Burger, Steven K.; Ayers, Paul W.

2010-06-01

Three new algorithms are presented for determining transition state (TS) structures on the reduced potential energy surface, that is, for problems in which a few important degrees of freedom can be isolated. All three methods use constrained optimization to rapidly find the TS without an initial Hessian evaluation. The algorithms highlight how efficiently the TS can be located on a reduced surface, where the rest of the degrees of freedom are minimized. The first method uses a nonpositive definite quasi-Newton update for the reduced degrees of freedom. The second uses Shepard interpolation to fit the Hessian and starts from a set of points that bound the TS. The third directly uses a finite difference scheme to calculate the reduced degrees of freedom of the Hessian of the entire system, and searches for the TS on the full potential energy surface. All three methods are tested on an epoxide hydrolase cluster, and the ring formations of cyclohexane and cyclobutenone. The results indicate that all the methods are able to converge quite rapidly to the correct TS, but that the finite difference approach is the most efficient.

Methods for finding transition states on reduced potential energy surfaces.

PubMed

Burger, Steven K; Ayers, Paul W

2010-06-21

Three new algorithms are presented for determining transition state (TS) structures on the reduced potential energy surface, that is, for problems in which a few important degrees of freedom can be isolated. All three methods use constrained optimization to rapidly find the TS without an initial Hessian evaluation. The algorithms highlight how efficiently the TS can be located on a reduced surface, where the rest of the degrees of freedom are minimized. The first method uses a nonpositive definite quasi-Newton update for the reduced degrees of freedom. The second uses Shepard interpolation to fit the Hessian and starts from a set of points that bound the TS. The third directly uses a finite difference scheme to calculate the reduced degrees of freedom of the Hessian of the entire system, and searches for the TS on the full potential energy surface. All three methods are tested on an epoxide hydrolase cluster, and the ring formations of cyclohexane and cyclobutenone. The results indicate that all the methods are able to converge quite rapidly to the correct TS, but that the finite difference approach is the most efficient.

Stability indicating simplified HPLC method for simultaneous analysis of resveratrol and quercetin in nanoparticles and human plasma.

PubMed

Kumar, Sandeep; Lather, Viney; Pandita, Deepti

2016-04-15

Resveratrol and quercetin are well-known polyphenolic compounds present in common foods, which have demonstrated enormous potential in the treatment of a wide variety of diseases. Owing to their exciting synergistic potential and combination delivery applications, we developed a simple and rapid RP-HPLC method based on isosbestic point detection. The separation was carried out on phenomenex Synergi 4μ Hydro-RP 80A column using methanol: acetonitrile (ACN): 0.1% phosphoric acid (60:10:30) as mobile phase. The method was able to quantify nanograms of analytes simultaneously on a single wavelength (269 nm), making it highly sensitive, rapid as well as economical. Additionally, forced degradation studies of resveratrol and quercetin were established and the method's applicability was evaluated on PLGA nanoparticles and human plasma. The analytes peaks were found to be well resolved in the presence of degradation products and excipients. The simplicity of the developed method potentializes its suitability for routine in vitro and in vivo analysis of resveratrol and quercetin. Copyright © 2015 Elsevier Ltd. All rights reserved.

A full potential inverse method based on a density linearization scheme for wing design

NASA Technical Reports Server (NTRS)

Shankar, V.

1982-01-01

A mixed analysis inverse procedure based on the full potential equation in conservation form was developed to recontour a given base wing to produce density linearization scheme in applying the pressure boundary condition in terms of the velocity potential. The FL030 finite volume analysis code was modified to include the inverse option. The new surface shape information, associated with the modified pressure boundary condition, is calculated at a constant span station based on a mass flux integration. The inverse method is shown to recover the original shape when the analysis pressure is not altered. Inverse calculations for weakening of a strong shock system and for a laminar flow control (LFC) pressure distribution are presented. Two methods for a trailing edge closure model are proposed for further study.

MCTDH on-the-fly: Efficient grid-based quantum dynamics without pre-computed potential energy surfaces

NASA Astrophysics Data System (ADS)

Richings, Gareth W.; Habershon, Scott

2018-04-01

We present significant algorithmic improvements to a recently proposed direct quantum dynamics method, based upon combining well established grid-based quantum dynamics approaches and expansions of the potential energy operator in terms of a weighted sum of Gaussian functions. Specifically, using a sum of low-dimensional Gaussian functions to represent the potential energy surface (PES), combined with a secondary fitting of the PES using singular value decomposition, we show how standard grid-based quantum dynamics methods can be dramatically accelerated without loss of accuracy. This is demonstrated by on-the-fly simulations (using both standard grid-based methods and multi-configuration time-dependent Hartree) of both proton transfer on the electronic ground state of salicylaldimine and the non-adiabatic dynamics of pyrazine.

SCANNING VOLTA POTENTIALS MEASUREMENTS OF METALS IN IRRADIATED AIR.

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

ISAACS, H.S.; ADZIC, G.; AND ENERGY SCIENCES AND TECHNOLOGY DEPARTMENT

2000-10-22

A method for direct dc measurement of the Volta potential is presented. High intensity synchrotron x-ray beams were used to locally irradiate the atmosphere adjacent to the metal surface and produce a conducting path between a sample and a reference probe. The direct measurements of potential in the ionized air could be made at probe heights of around 1 mm compared to less than 0.1 mm for the Kelvin probe. The measurements were similar to traditional Kelvin probe measurements, but had a poorer spatial resolution. In contrast to the Kelvin probe methods, the approach described allows observation of the currentmore » as a function of impressed voltage. Methods to improve the special resolution of the technique and applications to corrosion under coating will be presented.« less

Vectorized schemes for conical potential flow using the artificial density method

NASA Technical Reports Server (NTRS)

Bradley, P. F.; Dwoyer, D. L.; South, J. C., Jr.; Keen, J. M.

1984-01-01

A method is developed to determine solutions to the full-potential equation for steady supersonic conical flow using the artificial density method. Various update schemes used generally for transonic potential solutions are investigated. The schemes are compared for speed and robustness. All versions of the computer code have been vectorized and are currently running on the CYBER-203 computer. The update schemes are vectorized, where possible, either fully (explicit schemes) or partially (implicit schemes). Since each version of the code differs only by the update scheme and elements other than the update scheme are completely vectorizable, comparisons of computational effort and convergence rate among schemes are a measure of the specific scheme's performance. Results are presented for circular and elliptical cones at angle of attack for subcritical and supercritical crossflows.

Explicit polarization (X-Pol) potential using ab initio molecular orbital theory and density functional theory.

PubMed

Song, Lingchun; Han, Jaebeom; Lin, Yen-lin; Xie, Wangshen; Gao, Jiali

2009-10-29

The explicit polarization (X-Pol) method has been examined using ab initio molecular orbital theory and density functional theory. The X-Pol potential was designed to provide a novel theoretical framework for developing next-generation force fields for biomolecular simulations. Importantly, the X-Pol potential is a general method, which can be employed with any level of electronic structure theory. The present study illustrates the implementation of the X-Pol method using ab initio Hartree-Fock theory and hybrid density functional theory. The computational results are illustrated by considering a set of bimolecular complexes of small organic molecules and ions with water. The computed interaction energies and hydrogen bond geometries are in good accord with CCSD(T) calculations and B3LYP/aug-cc-pVDZ optimizations.

Tight-binding study of stacking fault energies and the Rice criterion of ductility in the fcc metals

NASA Astrophysics Data System (ADS)

Mehl, Michael J.; Papaconstantopoulos, Dimitrios A.; Kioussis, Nicholas; Herbranson, M.

2000-02-01

We have used the Naval Research Laboratory (NRL) tight-binding (TB) method to calculate the generalized stacking fault energy and the Rice ductility criterion in the fcc metals Al, Cu, Rh, Pd, Ag, Ir, Pt, Au, and Pb. The method works well for all classes of metals, i.e., simple metals, noble metals, and transition metals. We compared our results with full potential linear-muffin-tin orbital and embedded atom method (EAM) calculations, as well as experiment, and found good agreement. This is impressive, since the NRL-TB approach only fits to first-principles full-potential linearized augmented plane-wave equations of state and band structures for cubic systems. Comparable accuracy with EAM potentials can be achieved only by fitting to the stacking fault energy.

Efficient two-component relativistic method for large systems

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

Nakai, Hiromi; Research Institute for Science and Engineering, Waseda University, Tokyo 169-8555; CREST, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012

This paper reviews a series of theoretical studies to develop efficient two-component (2c) relativistic method for large systems by the author’s group. The basic theory is the infinite-order Douglas-Kroll-Hess (IODKH) method for many-electron Dirac-Coulomb Hamiltonian. The local unitary transformation (LUT) scheme can effectively produce the 2c relativistic Hamiltonian, and the divide-and-conquer (DC) method can achieve linear-scaling of Hartree-Fock and electron correlation methods. The frozen core potential (FCP) theoretically connects model potential calculations with the all-electron ones. The accompanying coordinate expansion with a transfer recurrence relation (ACE-TRR) scheme accelerates the computations of electron repulsion integrals with high angular momenta and longmore » contractions.« less

Accelerated molecular dynamics: A promising and efficient simulation method for biomolecules

NASA Astrophysics Data System (ADS)

Hamelberg, Donald; Mongan, John; McCammon, J. Andrew

2004-06-01

Many interesting dynamic properties of biological molecules cannot be simulated directly using molecular dynamics because of nanosecond time scale limitations. These systems are trapped in potential energy minima with high free energy barriers for large numbers of computational steps. The dynamic evolution of many molecular systems occurs through a series of rare events as the system moves from one potential energy basin to another. Therefore, we have proposed a robust bias potential function that can be used in an efficient accelerated molecular dynamics approach to simulate the transition of high energy barriers without any advance knowledge of the location of either the potential energy wells or saddle points. In this method, the potential energy landscape is altered by adding a bias potential to the true potential such that the escape rates from potential wells are enhanced, which accelerates and extends the time scale in molecular dynamics simulations. Our definition of the bias potential echoes the underlying shape of the potential energy landscape on the modified surface, thus allowing for the potential energy minima to be well defined, and hence properly sampled during the simulation. We have shown that our approach, which can be extended to biomolecules, samples the conformational space more efficiently than normal molecular dynamics simulations, and converges to the correct canonical distribution.

Palaeomagnetic dating method accounting for post-depositional remanence and its application to geomagnetic field modelling

NASA Astrophysics Data System (ADS)

Nilsson, A.; Suttie, N.

2016-12-01

Sedimentary palaeomagnetic data may exhibit some degree of smoothing of the recorded field due to the gradual processes by which the magnetic signal is `locked-in' over time. Here we present a new Bayesian method to construct age-depth models based on palaeomagnetic data, taking into account and correcting for potential lock-in delay. The age-depth model is built on the widely used "Bacon" dating software by Blaauw and Christen (2011, Bayesian Analysis 6, 457-474) and is designed to combine both radiocarbon and palaeomagnetic measurements. To our knowledge, this is the first palaeomagnetic dating method that addresses the potential problems related post-depositional remanent magnetisation acquisition in age-depth modelling. Age-depth models, including site specific lock-in depth and lock-in filter function, produced with this method are shown to be consistent with independent results based on radiocarbon wiggle match dated sediment sections. Besides its primary use as a dating tool, our new method can also be used specifically to identify the most likely lock-in parameters for a specific record. We explore the potential to use these results to construct high-resolution geomagnetic field models based on sedimentary palaeomagnetic data, adjusting for smoothing induced by post-depositional remanent magnetisation acquisition. Potentially, this technique could enable reconstructions of Holocene geomagnetic field with the same amplitude of variability observed in archaeomagnetic field models for the past three millennia.

Method for detecting the reactivity of chemicals towards peptides as an alternative test method for assessing skin sensitization potential.

PubMed

Cho, Sun-A; Jeong, Yun Hyeok; Kim, Ji Hoon; Kim, Seoyoung; Cho, Jun-Cheol; Heo, Yong; Heo, Young; Suh, Kyung-Do; Shin, Kyeho; An, Susun

2014-02-10

Cosmetics are normally composed of various ingredients. Some cosmetic ingredients can act as chemical haptens reacting toward proteins or peptides of human skin and they can provoke an immunologic reaction, called as skin sensitization. This haptenation process is very important step of inducing skin sensitization and evaluating the sensitizing potentials of cosmetic ingredients is very important for consumer safety. Therefore, animal alternative methods focusing on monitoring haptenation potential are undergoing vigorous research. To examine the further usefulness of spectrophotometric methods to monitor reactivity of chemicals toward peptides for cosmetic ingredients. Forty chemicals (25 sensitizers and 15 non-sensitizers) were reacted with 2 synthetic peptides, e.g., the cysteine peptides (Ac-RFAACAA-COOH) with free thiol group and the lysine peptides (Ac-RFAAKAA-COOH) with free amine group. Unreacted peptides can be detected after incubating with 5,5'-dithiobis-2-nitrobenzoic acid or fluorescamine™ as detection reagents for free thiol and amine group, respectively. Chemicals were categorized as sensitizers when they induced more than 10% depletion of cysteine peptides or more than 30% depletion of lysine peptides. The sensitivity, specificity, and accuracy were 80.0%, 86.7% and 82.5%, respectively. These results demonstrate that spectrophotometric methods can be an easy, fast, and high-throughput screening tools predicting the skin sensitization potential of chemical including cosmetic ingredient. Copyright © 2013 Elsevier Ireland Ltd. All rights reserved.

Analysis of Eigenvalue and Eigenfunction of Klein Gordon Equation Using Asymptotic Iteration Method for Separable Non-central Cylindrical Potential

NASA Astrophysics Data System (ADS)

Suparmi, A.; Cari, C.; Lilis Elviyanti, Isnaini

2018-04-01

Analysis of relativistic energy and wave function for zero spin particles using Klein Gordon equation was influenced by separable noncentral cylindrical potential was solved by asymptotic iteration method (AIM). By using cylindrical coordinates, the Klein Gordon equation for the case of symmetry spin was reduced to three one-dimensional Schrodinger like equations that were solvable using variable separation method. The relativistic energy was calculated numerically with Matlab software, and the general unnormalized wave function was expressed in hypergeometric terms.

Calculation of Collisional Cross Sections for the 2P3/2 - 2P1/2 Transition in Alkali-Noble Gas Systems

DTIC Science & Technology

2010-03-01

matrix elements. From scattering matrix elements for several different effective potential values and using the Method of Partial Waves[7], the...scattering matrix elements. Through the Method of Par- tial Waves[7], the procedure was repeated for several different effective potentials. The...section calculations. It is important to note that lmax may differ for σel and σi→f . This method may only be used if both σi→f and σel have

Simplification of the time-dependent generalized self-interaction correction method using two sets of orbitals: Application of the optimized effective potential formalism

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

Messud, J.; Dinh, P. M.; Suraud, Eric

2009-10-15

We propose a simplification of the time-dependent self-interaction correction (TD-SIC) method using two sets of orbitals, applying the optimized effective potential (OEP) method. The resulting scheme is called time-dependent 'generalized SIC-OEP'. A straightforward approximation, using the spatial localization of one set of orbitals, leads to the 'generalized SIC-Slater' formalism. We show that it represents a great improvement compared to the traditional SIC-Slater and Krieger-Li-Iafrate formalisms.

Simplification of the time-dependent generalized self-interaction correction method using two sets of orbitals: Application of the optimized effective potential formalism

NASA Astrophysics Data System (ADS)

Messud, J.; Dinh, P. M.; Reinhard, P.-G.; Suraud, Eric

2009-10-01

We propose a simplification of the time-dependent self-interaction correction (TD-SIC) method using two sets of orbitals, applying the optimized effective potential (OEP) method. The resulting scheme is called time-dependent “generalized SIC-OEP.” A straightforward approximation, using the spatial localization of one set of orbitals, leads to the “generalized SIC-Slater” formalism. We show that it represents a great improvement compared to the traditional SIC-Slater and Krieger-Li-Iafrate formalisms.

Contaminant treatment method

DOEpatents

Shapiro, Andrew Philip; Thornton, Roy Fred; Salvo, Joseph James

2003-01-01

The present invention provides a method for treating contaminated media. The method comprises introducing remediating ions consisting essentially of ferrous ions, and being peroxide-free, in the contaminated media; applying a potential difference across the contaminated media to cause the remediating ions to migrate into contact with contaminants in the contaminated media; chemically degrading contaminants in the contaminated media by contact with the remediating ions; monitoring the contaminated media for degradation products of the contaminants; and controlling the step of applying the potential difference across the contaminated media in response to the step of monitoring.

Electrostatic similarity of proteins: Application of three dimensional spherical harmonic decomposition

PubMed Central

Długosz, Maciej; Trylska, Joanna

2008-01-01

We present a method for describing and comparing global electrostatic properties of biomolecules based on the spherical harmonic decomposition of electrostatic potential data. Unlike other approaches our method does not require any prior three dimensional structural alignment. The electrostatic potential, given as a volumetric data set from a numerical solution of the Poisson or Poisson–Boltzmann equation, is represented with descriptors that are rotation invariant. The method can be applied to large and structurally diverse sets of biomolecules enabling to cluster them according to their electrostatic features. PMID:18624502

Evaluation of three different methods of distance learning for postgraduate diagnostic imaging education: A pilot study.

PubMed

Poirier, Jean-Nicolas; Cooley, Jeffrey R; Wessely, Michelle; Guebert, Gary M; Petrocco-Napuli, Kristina

2014-10-01

Objective : The purpose of this study was to evaluate the perceived effectiveness and learning potential of 3 Web-based educational methods in a postgraduate radiology setting. Methods : Three chiropractic radiology faculty from diverse geographic locations led mini-courses using asynchronous discussion boards, synchronous Web conferencing, and asynchronous voice-over case presentations formatted for Web viewing. At the conclusion of each course, participants filled out a 14-question survey (using a 5-point Likert scale) designed to evaluate the effectiveness of each method in achieving specified course objectives and goals and their satisfaction when considering the learning potential of each method. The mean, standard deviation, and percentage agreements were tabulated. Results : Twenty, 15, and 10 participants completed the discussion board, Web conferencing, and case presentation surveys, respectively. All educational methods demonstrated a high level of agreement regarding the course objective (total mean rating >4.1). The case presentations had the highest overall rating for achieving the course goals; however, all but one method still had total mean ratings >4.0 and overall agreement levels of 70%-100%. The strongest potential for interactive learning was found with Web conferencing and discussion boards, while case presentations rated very low in this regard. Conclusions : The perceived effectiveness in achieving the course objective and goals was high for each method. Residency-based distance education may be a beneficial adjunct to current methods of training, allowing for international collaboration. When considering all aspects tested, there does not appear to be a clear advantage to any one method. Utilizing various methods may be most appropriate.

Methods for evaluating potential sources of chloride in surface waters and groundwaters of the conterminous United States

USGS Publications Warehouse

Granato, Gregory E.; DeSimone, Leslie A.; Barbaro, Jeffrey R.; Jeznach, Lillian C.

2015-09-04

Scientists, engineers, regulators, and decisionmakers need information about potential sources of chloride, water and solute budgets, and methods for collecting water-quality data to help identify potential sources. This information is needed to evaluate potential sources of chloride in areas where chloride may have adverse ecological effects or may degrade water supplies used for drinking water, agriculture, or industry. Knowledge of potential sources will help decisionmakers identify the best mitigation measures to reduce the total background chloride load, thereby reducing the potential for water-quality exceedances that occur because of superposition on rising background concentrations. Also, knowledge of potential sources may help decisionmakers identify the potential for the presence of contaminants that have toxic, carcinogenic, mutagenic, or endocrine-disrupting effects at concentrations that are lower by orders of magnitude than the chloride concentrations in the source water. This report is a comprehensive synthesis of relevant information, but it is not the result of an exhaustive search for literature on each topic. The potential adverse effects of chloride on infrastructure and the environment are not discussed in this report because these issues have been extensively documented elsewhere.

Enhanced H2O2 Production at Reductive Potentials from Oxidized Boron-Doped Ultrananocrystalline Diamond Electrodes.

PubMed

Thostenson, James O; Ngaboyamahina, Edgard; Sellgren, Katelyn L; Hawkins, Brian T; Piascik, Jeffrey R; Klem, Ethan J D; Parker, Charles B; Deshusses, Marc A; Stoner, Brian R; Glass, Jeffrey T

2017-05-17

This work investigates the surface chemistry of H 2 O 2 generation on a boron-doped ultrananocrystalline diamond (BD-UNCD) electrode. It is motivated by the need to efficiently disinfect liquid waste in resource constrained environments with limited electrical power. X-ray photoelectron spectroscopy was used to identify functional groups on the BD-UNCD electrode surfaces while the electrochemical potentials of generation for these functional groups were determined via cyclic voltammetry, chronocoulometry, and chronoamperometry. A colorimetric technique was employed to determine the concentration and current efficiency of H 2 O 2 produced at different potentials. Results showed that preanodization of an as-grown BD-UNCD electrode can enhance the production of H 2 O 2 in a strong acidic environment (pH 0.5) at reductive potentials. It is proposed that the electrogeneration of functional groups at oxidative potentials during preanodization allows for an increased current density during the successive electrolysis at reductive potentials that correlates to an enhanced production of H 2 O 2 . Through potential cycling methods, and by optimizing the applied potentials and duty cycle, the functional groups can be stabilized allowing continuous production of H 2 O 2 more efficiently compared to static potential methods.

Overview of Microwave and Millimeter Wave Testing Activities for the Inspection of the Space Shuttle SOH and Heat Tiles

NASA Technical Reports Server (NTRS)

Zoughi, R.

2005-01-01

Microwave and millimeter wave nondestructive testing and evaluation methods, have shown great potential for inspecting the Space Shuttle s external tank spray on foam insulation (SOFI) and acreage heat tiles. These methods are capable of producing high-resolution images of et interior of these structures. To this end, several different microwave and millimeter wave nondestructive testing methods have been investigated for this purpose. These methods have included near-field as well as focused approaches ranging in frequency from 10 GHz to beyond 100 GHz. Additionally, synthetic aperture focusing methods have also been developed in this regime for obtaining high-resolution images of the interior of these critical structures. These methods possess the potential for producing 3D images of these structures in a relatively short amount of time. This paper presents a summary of these activities in addition to providing examples of images produced using these diverse methods.