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Sample records for modified redfield simulations

  1. Excitation dynamics in Phycoerythrin 545: modeling of steady-state spectra and transient absorption with modified Redfield theory.

    PubMed

    Novoderezhkin, Vladimir I; Doust, Alexander B; Curutchet, Carles; Scholes, Gregory D; van Grondelle, Rienk

    2010-07-21

    We model the spectra and excitation dynamics in the phycobiliprotein antenna complex PE545 isolated from the unicellular photosynthetic cryptophyte algae Rhodomonas CS24. The excitonic couplings between the eight bilins are calculated using the CIS/6-31G method. The site energies are extracted from a simultaneous fit of the absorption, circular dichroism, fluorescence, and excitation anisotropy spectra together with the transient absorption kinetics using the modified Redfield approach. Quantitative fit of the data enables us to assign the eight exciton components of the spectra and build up the energy transfer picture including pathways and timescales of energy relaxation, thus allowing a visualization of excitation dynamics within the complex. PMID:20643051

  2. A general approach to the electronic spin relaxation of Gd(III) complexes in solutions. Monte Carlo simulations beyond the Redfield limit

    NASA Astrophysics Data System (ADS)

    Rast, S.; Fries, P. H.; Belorizky, E.; Borel, A.; Helm, L.; Merbach, A. E.

    2001-10-01

    The time correlation functions of the electronic spin components of a metal ion without orbital degeneracy in solution are computed. The approach is based on the numerical solution of the time-dependent Schrödinger equation for a stochastic perturbing Hamiltonian which is simulated by a Monte Carlo algorithm using discrete time steps. The perturbing Hamiltonian is quite general, including the superposition of both the static mean crystal field contribution in the molecular frame and the usual transient ligand field term. The Hamiltonian of the static crystal field can involve the terms of all orders, which are invariant under the local group of the average geometry of the complex. In the laboratory frame, the random rotation of the complex is the only source of modulation of this Hamiltonian, whereas an additional Ornstein-Uhlenbeck process is needed to describe the time fluctuations of the Hamiltonian of the transient crystal field. A numerical procedure for computing the electronic paramagnetic resonance (EPR) spectra is proposed and discussed. For the [Gd(H2O)8]3+ octa-aqua ion and the [Gd(DOTA)(H2O)]- complex [DOTA=1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclo dodecane] in water, the predictions of the Redfield relaxation theory are compared with those of the Monte Carlo approach. The Redfield approximation is shown to be accurate for all temperatures and for electronic resonance frequencies at and above X-band, justifying the previous interpretations of EPR spectra. At lower frequencies the transverse and longitudinal relaxation functions derived from the Redfield approximation display significantly faster decays than the corresponding simulated functions. The practical interest of this simulation approach is underlined.

  3. Redfield revisited, 1, Regulation of nitrate, phosphate, and oxygen in the ocean

    NASA Astrophysics Data System (ADS)

    Lenton, Timothy M.; Watson, Andrew J.

    2000-03-01

    The ratio of phosphate and nitrate concentrations in the deep ocean matches closely the Redfield ratio required by phytoplankton growing in the surface ocean. Furthermore, the oxygen available from dissolution in ocean water is, on average, just sufficient for the respiration of the resulting organic matter. We review various feedback mechanisms that have been proposed to account for these remarkable correspondences and construct a model to test their effectiveness. The model's initial steady state is cate responds to perturbation in 1000-2000 years and phosphate in 40,000-60,000 years. However, recently increased estimates oflose to the Redfield ratios and stable against instantaneous changes in the sizes of the nitrate and phosphate reservoirs. When classic flux estimates are adopted, nitr the input and output fluxes of nitrate and phosphate suggest that they respond more rapidly to perturbation, nitrate in 500-1000 years and phosphate in 10,000-15,000 years. Nitrogen fixation tends to maintain nitrate close to Redfield ratio with phosphate, while denitrification tends to keep nitrate as the proximate limiting nutrient and tie it in Redfield ratio to dissolved oxygen. Under increases in phosphorus input to the ocean, the relative responsiveness of nitrogen fixation and denitrification determine whether nitrate remains close to Redfield ratio to phosphate or to oxygen. If nitrogen fixation is strongly limited (e.g., by lack of iron), increasing phosphorus input to the ocean can cause phosphate to deviate above Redfield ratio to nitrate. Hence nitrogen dynamics can control phosphate behavior and nitrate can potentially be the ultimate limiting nutrient over geologic periods of time. When nitrate and phosphate are coupled together by responsive nitrogen fixation, negative feedbacks on organic and calcium-bound phosphorus burial stabilize their concentrations. If anoxia suppresses organic phosphorus burial, the resulting feedbacks on phosphate (positive) and oxygen

  4. Spectra and dynamics in the B800 antenna: comparing hierarchical equations, Redfield and Förster theories.

    PubMed

    Novoderezhkin, Vladimir; van Grondelle, Rienk

    2013-09-26

    We model the spectra (absorption and circular dichroism) and excitation dynamics in the B800 ring of the LH2 antenna complex from Rs. molischianum using different theoretical approaches, i.e., Förster theory, standard and modified versions of the Redfield theory, and the more versatile nonperturbative approach based on hierarchically coupled equations for the reduced density operator. We demonstrate that, although excitations in the B800 ring are localized due to disorder, thermal effects, and phonons, there are still sizable excitonic effects producing shift, narrowing, and asymmetry of the spectra. Moreover, the excitation dynamics reveals the presence of long-lived (up to 1 ps) non-oscillatory coherences between the exciton states maintained due to nonsecular population-to-coherence transfers. The sub-ps decay of the coherences is followed by slow motion of the excitation around the ring, producing equilibration of the site populations with a time constant of about 3-4 ps, which is slower than the B800 → B850 transfer. The exact solution obtained with the hierarchical equations is compared with other approaches, thus illustrating limitations of the Förster and Redfield pictures. PMID:23531197

  5. Regulation of Redfield ratios in the deep ocean

    NASA Astrophysics Data System (ADS)

    Auguères, Anne-Sophie; Loreau, Michel

    2015-02-01

    Biotic regulation of the environment at global scales has been debated for several decades. An example is the similarity between deep-ocean and phytoplankton mean N:P ratios. N and P cycles are heavily altered by human activities, mainly through an increase in nutrient supply to the upper ocean. As phytoplankton only access nutrients in the upper ocean, it is critical to understand (1) to what extent phytoplankton are able to regulate N and P concentrations as well as their ratio in the deep, inaccessible layer and (2) what mechanisms control the value of the deepwater N:P ratio and the efficiency of its biotic regulation. With a model of N and P cycles in the global ocean separated in two layers, we show that the value of the deepwater N:P ratio is determined by nonfixer's N:P ratio, recycling, and denitrification. Our model predicts that although phytoplankton cannot efficiently regulate deep nutrient pools, they can maintain nearly constant ratios between nutrients because compensatory dynamics between nonfixers and nitrogen fixers allows a control of deepwater chemistry through nutrient recycling. This mechanism could explain the near constancy of the deepwater N:P ratio, in agreement with Redfield's (1934, 1958) classical hypothesis. Surprisingly, N:P ratio of phytoplankton does not affect their ability to regulate the deepwater N:P ratio. Our model suggests that increased water column stratification as a result of global climate change may decrease the stability of the N:P ratio in the deep ocean over long temporal and spatial scales.

  6. On the influence of "non-Redfield" dissolved organic nutrient dynamics on the spatial distribution of N2 fixation and the size of the marine fixed nitrogen inventory

    NASA Astrophysics Data System (ADS)

    Somes, Christopher J.; Oschlies, Andreas

    2015-07-01

    Dissolved organic nitrogen (DON) and phosphorus (DOP) represent the most abundant form of their respective nutrient pool in the surface layer of the oligotrophic oceans and play an important role in nutrient cycling and productivity. Since DOP is generally more labile than DON, it provides additional P that may stimulate growth of nitrogen-fixing diazotrophs that supply fixed nitrogen to balance denitrification in the ocean. In this study, we introduce semirecalcitrant components of DON and DOP as state variables in an existing global ocean-atmosphere-sea ice-biogeochemistry model of intermediate complexity to assess their impact on the spatial distribution of nitrogen fixation and the size of the marine fixed nitrogen inventory. Large-scale surface data sets of global DON and Atlantic Ocean DOP are used to constrain the model. Our simulations suggest that both preferential DOP remineralization and phytoplankton DOP uptake are important "non-Redfield" processes (i.e., deviate from molar N:P = 16) that need to be accounted for to explain the observed patterns of DOP. Additional non-Redfield DOP sensitivity experiments testing dissolved organic matter (DOM) production rate uncertainties that best reproduce the observed spatial patterns of DON and DOP stimulate additional nitrogen fixation that increases the size of the global marine fixed nitrogen inventory by 4.7 ± 1.7% compared to the simulation assuming Redfield DOM stoichiometry that underestimates the observed nitrogen inventory. The extra 8 Tg yr-1 of nitrogen fixation stimulated in the Atlantic Ocean is mainly responsible for this increase due to its large spatial separation from water column denitrification, which buffers any potential nitrogen surplus in the Pacific Ocean. Our study suggests that the marine fixed nitrogen budget is sensitive to non-Redfield DOP dynamics because access to the relatively labile DOP pool expands the ecological niche for nitrogen-fixing diazotrophs.

  7. Preferential remineralization of dissolved organic phosphorus and non-Redfield DOM dynamics in the global ocean: Impacts on marine productivity, nitrogen fixation, and carbon export

    NASA Astrophysics Data System (ADS)

    Letscher, Robert T.; Moore, J. Keith

    2015-03-01

    Selective removal of nitrogen (N) and phosphorus (P) from the marine dissolved organic matter (DOM) pool has been reported in several regional studies. Because DOM is an important advective/mixing pathway of carbon (C) export from the ocean surface layer and its non-Redfieldian stoichiometry would affect estimates of marine export production per unit N and P, we investigated the stoichiometry of marine DOM and its remineralization globally using a compiled DOM data set. Marine DOM is enriched in C and N compared to Redfield stoichiometry, averaging 317:39:1 and 810:48:1 for C:N:P within the degradable and total bulk pools, respectively. Dissolved organic phosphorus (DOP) is found to be preferentially remineralized about twice as rapidly with respect to the enriched C:N stoichiometry of marine DOM. Biogeochemical simulations with the Biogeochemical Elemental Cycling model using Redfield and variable DOM stoichiometry corroborate the need for non-Redfield dynamics to match the observed DOM stoichiometry. From our model simulations, preferential DOP remineralization is found to increase the strength of the biological pump by ~9% versus the case of Redfield DOM cycling. Global net primary productivity increases ~10% including an increase in marine nitrogen fixation of ~26% when preferential DOP remineralization and direct utilization of DOP by phytoplankton are included. The largest increases in marine nitrogen fixation, net primary productivity, and carbon export are observed within the western subtropical gyres, suggesting the lateral transfer of P in the form of DOP from the productive eastern and poleward gyre margins may be important for sustaining these processes downstream in the subtropical gyres.

  8. Numerical simulations of Modified Newtonian Dynamics

    NASA Astrophysics Data System (ADS)

    Candlish, G. N.; Smith, R.; Fellhauer, M.

    2016-05-01

    The ΛCDM standard cosmological model is strongly supported by multiple lines of evidence, particularly from observations at large scales such as the CMB and large scale structure. There are some indications, however, of problems at smaller scales. An alternative to the CDM approach is to modify the gravitational force, as exemplified by the MOdified Newtonian Dynamics (MOND) idea. While evidence suggests MOND cannot account for dynamics at all scales without dark matter, it has been successful at galactic scales. Due to the complexity of the theory, however, most tests of MOND have extended no further than using a simple scaling relation to determine rotation curves or velocity dispersions. Therefore, to test the concept more thoroughly we require numerical simulations. We discuss the development and testing of a new N-body solver, using two distinct formulations of MOND, that is incorporated into the RAMSES code. The theory of MOND as a modification of Newtonian gravity is briefly summarised. We then show how it is implemented in the code, providing an example of an idealised test case and future applications.

  9. GenAnneal: Genetically modified Simulated Annealing

    NASA Astrophysics Data System (ADS)

    Tsoulos, Ioannis G.; Lagaris, Isaac E.

    2006-05-01

    A modification of the standard Simulated Annealing (SA) algorithm is presented for finding the global minimum of a continuous multidimensional, multimodal function. We report results of computational experiments with a set of test functions and we compare to methods of similar structure. The accompanying software accepts objective functions coded both in Fortran 77 and C++. Program summaryTitle of program:GenAnneal Catalogue identifier:ADXI_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADXI_v1_0 Program available from: CPC Program Library, Queen's University of Belfast, N. Ireland Computer for which the program is designed and others on which it has been tested: The tool is designed to be portable in all systems running the GNU C++ compiler Installation: University of Ioannina, Greece on Linux based machines Programming language used:GNU-C++, GNU-C, GNU Fortran 77 Memory required to execute with typical data: 200 KB No. of bits in a word: 32 No. of processors used: 1 Has the code been vectorized or parallelized?: No No. of bytes in distributed program, including test data, etc.:84 885 No. of lines in distributed program, including test data, etc.:14 896 Distribution format: tar.gz Nature of physical problem: A multitude of problems in science and engineering are often reduced to minimizing a function of many variables. There are instances that a local optimum does not correspond to the desired physical solution and hence the search for a better solution is required. Local optimization techniques are frequently trapped in local minima. Global optimization is hence the appropriate tool. For example, solving a non-linear system of equations via optimization, employing a "least squares" type of objective, one may encounter many local minima that do not correspond to solutions (i.e. they are far from zero). Typical running time: Depending on the objective function. Method of solution: We modified the process of step selection that the traditional Simulated

  10. Extending the applicability of Redfield theories into highly non-Markovian regimes

    SciTech Connect

    Montoya-Castillo, Andrés; Reichman, David R.; Berkelbach, Timothy C.

    2015-11-21

    We present a new, computationally inexpensive method for the calculation of reduced density matrix dynamics for systems with a potentially large number of subsystem degrees of freedom coupled to a generic bath. The approach consists of propagation of weak-coupling Redfield-like equations for the high-frequency bath degrees of freedom only, while the low-frequency bath modes are dynamically arrested but statistically sampled. We examine the improvements afforded by this approximation by comparing with exact results for the spin-boson model over a wide range of parameter space. We further generalize the method to multi-site models and compare with exact results for a model of the Fenna–Matthews–Olson complex. The results from the method are found to dramatically improve Redfield dynamics in highly non-Markovian regimes, at a similar computational cost. Relaxation of the mode-freezing approximation via classical (Ehrenfest) evolution of the low-frequency modes results in a dynamical hybrid method. We find that this Redfield-based dynamical hybrid approach, which is computationally more expensive than bare Redfield dynamics, yields only a marginal improvement over the simpler approximation of complete mode arrest.

  11. Surface hopping outperforms secular Redfield theory when reorganization energies range from small to moderate (and nuclei are classical)

    SciTech Connect

    Landry, Brian R. Subotnik, Joseph E.

    2015-03-14

    We evaluate the accuracy of Tully’s surface hopping algorithm for the spin-boson model in the limit of small to moderate reorganization energy. We calculate transition rates between diabatic surfaces in the exciton basis and compare against exact results from the hierarchical equations of motion; we also compare against approximate rates from the secular Redfield equation and Ehrenfest dynamics. We show that decoherence-corrected surface hopping performs very well in this regime, agreeing with secular Redfield theory for very weak system-bath coupling and outperforming secular Redfield theory for moderate system-bath coupling. Surface hopping can also be extended beyond the Markovian limits of standard Redfield theory. Given previous work [B. R. Landry and J. E. Subotnik, J. Chem. Phys. 137, 22A513 (2012)] that establishes the accuracy of decoherence-corrected surface-hopping in the Marcus regime, this work suggests that surface hopping may well have a very wide range of applicability.

  12. Partial secular Bloch-Redfield master equation for incoherent excitation of multilevel quantum systems

    SciTech Connect

    Tscherbul, Timur V. Brumer, Paul

    2015-03-14

    We present an efficient theoretical method for calculating the time evolution of the density matrix of a multilevel quantum system weakly interacting with incoherent light. The method combines the Bloch-Redfield theory with a partial secular approximation for one-photon coherences, resulting in a master equation that explicitly exposes the reliance on transition rates and the angles between transition dipole moments in the energy basis. The partial secular Bloch-Redfield master equation allows an unambiguous distinction between the regimes of quantum coherent vs. incoherent energy transfer under incoherent light illumination. The fully incoherent regime is characterized by orthogonal transition dipole moments in the energy basis, leading to a dynamical evolution governed by a coherence-free Pauli-type master equation. The coherent regime requires non-orthogonal transition dipole moments in the energy basis and leads to the generation of noise-induced quantum coherences and population-to-coherence couplings. As a first application, we consider the dynamics of excited state coherences arising under incoherent light excitation from a single ground state and observe population-to-coherence transfer and the formation of non-equilibrium quasisteady states in the regime of small excited state splitting. Analytical expressions derived earlier for the V-type system [T. V. Tscherbul and P. Brumer, Phys. Rev. Lett. 113, 113601 (2014)] are found to provide a nearly quantitative description of multilevel excited-state populations and coherences in both the small- and large-molecule limits.

  13. Partial secular Bloch-Redfield master equation for incoherent excitation of multilevel quantum systems.

    PubMed

    Tscherbul, Timur V; Brumer, Paul

    2015-03-14

    We present an efficient theoretical method for calculating the time evolution of the density matrix of a multilevel quantum system weakly interacting with incoherent light. The method combines the Bloch-Redfield theory with a partial secular approximation for one-photon coherences, resulting in a master equation that explicitly exposes the reliance on transition rates and the angles between transition dipole moments in the energy basis. The partial secular Bloch-Redfield master equation allows an unambiguous distinction between the regimes of quantum coherent vs. incoherent energy transfer under incoherent light illumination. The fully incoherent regime is characterized by orthogonal transition dipole moments in the energy basis, leading to a dynamical evolution governed by a coherence-free Pauli-type master equation. The coherent regime requires non-orthogonal transition dipole moments in the energy basis and leads to the generation of noise-induced quantum coherences and population-to-coherence couplings. As a first application, we consider the dynamics of excited state coherences arising under incoherent light excitation from a single ground state and observe population-to-coherence transfer and the formation of non-equilibrium quasisteady states in the regime of small excited state splitting. Analytical expressions derived earlier for the V-type system [T. V. Tscherbul and P. Brumer, Phys. Rev. Lett. 113, 113601 (2014)] are found to provide a nearly quantitative description of multilevel excited-state populations and coherences in both the small- and large-molecule limits. PMID:25770526

  14. Partial secular Bloch-Redfield master equation for incoherent excitation of multilevel quantum systems

    NASA Astrophysics Data System (ADS)

    Tscherbul, Timur V.; Brumer, Paul

    2015-03-01

    We present an efficient theoretical method for calculating the time evolution of the density matrix of a multilevel quantum system weakly interacting with incoherent light. The method combines the Bloch-Redfield theory with a partial secular approximation for one-photon coherences, resulting in a master equation that explicitly exposes the reliance on transition rates and the angles between transition dipole moments in the energy basis. The partial secular Bloch-Redfield master equation allows an unambiguous distinction between the regimes of quantum coherent vs. incoherent energy transfer under incoherent light illumination. The fully incoherent regime is characterized by orthogonal transition dipole moments in the energy basis, leading to a dynamical evolution governed by a coherence-free Pauli-type master equation. The coherent regime requires non-orthogonal transition dipole moments in the energy basis and leads to the generation of noise-induced quantum coherences and population-to-coherence couplings. As a first application, we consider the dynamics of excited state coherences arising under incoherent light excitation from a single ground state and observe population-to-coherence transfer and the formation of non-equilibrium quasisteady states in the regime of small excited state splitting. Analytical expressions derived earlier for the V-type system [T. V. Tscherbul and P. Brumer, Phys. Rev. Lett. 113, 113601 (2014)] are found to provide a nearly quantitative description of multilevel excited-state populations and coherences in both the small- and large-molecule limits.

  15. Rapid simulation rescaling from standard to modified gravity models

    NASA Astrophysics Data System (ADS)

    Mead, A. J.; Peacock, J. A.; Lombriser, L.; Li, B.

    2015-10-01

    We develop and test an algorithm to rescale a simulated dark-matter particle distribution or halo catalogue from a standard gravity model to that of a modified gravity model. This method is based on that of Angulo & White but with some additional ingredients to account for (i) scale-dependent growth of linear density perturbations and (ii) screening mechanisms that are generic features of viable modified gravity models. We attempt to keep the method as general as possible, so that it may plausibly be applied to a wide range of modified theories, although tests against simulations are restricted to a subclass of f (R) models at this stage. We show that rescaling allows the power spectrum of matter to be reproduced at the ˜3 per cent level in both real and redshift space up to k = 0.1h Mpc-1 if we change the box size and alter the particle displacement field; this limit can be extended to k = 1h Mpc-1 if we additionally alter halo internal structure. We simultaneously develop an algorithm that can be applied directly to a halo catalogue, in which case the halo mass function and clustering can be reproduced at the ˜5 per cent level. Finally, we investigate the clustering of halo particle distributions, generated from rescaled halo catalogues, and find that a similar accuracy can be reached.

  16. Monte Carlo simulations of sexual reproduction

    NASA Astrophysics Data System (ADS)

    Stauffer, D.; de Oliveira, P. M. C.; de Oliveira, S. Moss; dos Santos, R. M. Zorzenon

    1996-02-01

    Modifying the Redfield model of sexual reproduction and the Penna model of biological aging, we compare reproduction with and without recombination in age-structured populations. In constrast to Redfield and in agreement with Bernardes we find sexual reproduction to be preferred to asexual one. In particular, the presence of old but still reproducing males helps the survival of younger females beyond their reproductive age.

  17. Modified lattice Boltzmann method for compressible fluid simulations.

    PubMed

    Hinton, F L; Rosenbluth, M N; Wong, S K; Lin-Liu, Y R; Miller, R L

    2001-06-01

    A modified lattice Boltzmann algorithm is shown to have much better stability to growing temperature perturbations, when compared with the standard lattice Boltzmann algorithm. The damping rates of long-wavelength waves, which determine stability, are derived using a collisional equilibrium distribution function which has the property that the Euler equations are obtained exactly in the limit of zero time step. Using this equilibrium distribution function, we show that our algorithm has inherent positive hyperviscosity and hyperdiffusivity, for very small values of viscosity and thermal diffusivity, which are lacking in the standard algorithm. Short-wavelength modes are shown to be stable for temperatures greater than a lower limit. Results from a computer code are used to compare these algorithms, and to confirm the damping rate predictions made analytically. Finite amplitude sound waves in the simulated fluid steepen, as expected from gas dynamic theory. PMID:11415085

  18. Does Simulated Spaceflight Modify Epigenetic Status During Bone Remodeling?

    NASA Technical Reports Server (NTRS)

    Thomas, Nicholas J.; Stevick, Rebecca J.; Tran, Luan H.; Nalavadi, Mohit O.; Almeida, Eduardo A.C.; Globus, Ruth K.; Alwood, Joshua S.

    2015-01-01

    Little is known about the effects of spaceflight conditions on epigenetics. The term epigenetics describes changes to the genome that can affect expression of a gene without changes to the sequence of DNA. Epigenetic processes are thought to underlie cellular differentiation, where transcription of specific genes occurs in response to key stimuli, and may be heritable - passing from one cell to its daughter cell. We hypothesize that the mechanical environment during spaceflight, namely microgravity-induced weightlessness or exercise regulate gene expression in the osteoblast-lineage cells both to control bone formation by osteoblasts and bone resorption by osteoclasts, which continually shapes bone structure throughout life. Similarly we intend to evaluate how radiation regulates these same bone cell activity and differentiation related genes. We further hypothesize that the regulation in bone cell gene expression is at least partially controlled through epigenetic mechanisms of methylation or small non-coding RNA (microRNAs). We have acquired preliminary data suggesting that global genome methylation is modified in response to axial compression of the tibia - a model of exercise. We intend to pursue these hypotheses wherein we will evaluate changes in gene expression and, congruently, changes in epigenetic state in bones from mice subjected to the aforementioned conditions: hindlimb unloading to simulate weightlessness, axial compression of the tibia, or radiation exposure in order to gain insight into the role of epigenetics in spaceflight-induced bone loss.

  19. Simulation of triaxial response of granular materials by modified DEM

    NASA Astrophysics Data System (ADS)

    Wang, XiaoLiang; Li, JiaChun

    2014-12-01

    A modified discrete element method (DEM) with rolling effect taken into consideration is developed to examine macroscopic behavior of granular materials in this study. Dimensional analysis is firstly performed to establish the relationship between macroscopic mechanical behavior, mesoscale contact parameters at particle level and external loading rate. It is found that only four dimensionless parameters may govern the macroscopic mechanical behavior in bulk. The numerical triaxial apparatus was used to study their influence on the mechanical behavior of granular materials. The parametric study indicates that Poisson's ratio only varies with stiffness ratio, while Young's modulus is proportional to contact modulus and grows with stiffness ratio, both of which agree with the micromechanical model. The peak friction angle is dependent on both inter-particle friction angle and rolling resistance. The dilatancy angle relies on inter-particle friction angle if rolling stiffness coefficient is sufficiently large. Finally, we have recommended a calibration procedure for cohesionless soil, which was at once applied to the simulation of Chende sand using a series of triaxial compression tests. The responses of DEM model are shown in quantitative agreement with experiments. In addition, stress-strain response of triaxial extension was also obtained by numerical triaxial extension tests.

  20. A modified method of characteristics and its application in forward and inversion simulations of underwater explosion

    NASA Astrophysics Data System (ADS)

    Zhang, Chengjiao; Li, Xiaojie; Yang, Chenchen

    2016-07-01

    This paper introduces a modified method of characteristics and its application in forward and inversion simulations of underwater explosion. Compared with standard method of characteristics which is appropriate to homoentripic flow problem, the modified method can be also used to deal with isentropic flow problem such as underwater explosion. Underwater explosion of spherical TNT and composition B explosives are simulated by using the modified method, respectively. Peak pressures and flow field pressures are obtained, and they are coincident with those from empirical formulas. The comparison demonstrates the modified is feasible and reliable in underwater explosion simulation. Based on the modified method, inverse difference schemes and inverse method are introduced. Combined with the modified, the inverse schemes can be used to deal with gas-water interface inversion of underwater explosion. Inversion simulations of underwater explosion of the explosives are performed in water, and equation of state (EOS) of detonation product is not needed. The peak pressures from the forward simulations are provided as boundary conditions in the inversion simulations. Inversion interfaces are obtained and they are mainly in good agreement with those from the forward simulations in near field. The comparison indicates the inverse method and the inverse difference schemes are reliable and reasonable in interface inversion simulation.

  1. Pesticide trapping efficiency of a modified backwater wetland using a simulated runoff event

    Technology Transfer Automated Retrieval System (TEKTRAN)

    This study examined the trapping efficiency of a modified backwater wetland amended with a mixture of three pesticides, atrazine, metolachlor, and fipronil, using a simulated runoff event. The 700 m long, 25 m wide wetland, located along the Coldwater River in Tunica County, Mississippi, was modifie...

  2. Fertilizing the Ocean Deserts During the LGM: Is There Evidence for Increased Paleoproductivity and Redfield Decoupling in the Glacial Tropical/Subtropical World Ocean?

    NASA Astrophysics Data System (ADS)

    Archer, R. B.; Stott, L. D.

    2002-12-01

    Twenty-five cores were taken from all three tropical and subtropical ocean basins to evaluate changes in surface water productivity as a function of Dd13Ccalcite G. ruber (LGM-HOL) of the low latitude biological pump in a cool glacial world. Corrections applied to the data included a -0.32% carbon reservoir effect, as well as correcting for temperature dependent atmospheric-oceanic CO2 equilibrium. Evidence for productivity in excess of Redfield Dd13Ccalcite G. ruber : [PO4- ] limitations is taken where Dd13Ccalcite G. ruber (LGM-HOL) in excess of Redfield = Dd13Ccalcite G. ruber (LGM-HOL) -0.93 _%umol*kg [PO4- ]. Dd13Ccalcite G. ruber distributions allow for three main conclusions regarding the strength of the biological pump in tropical and subtropical HNLP and LNLP zones during the Last Glacial Maximum: 1.) Nutrient fronts associated with HNLP regions today expanded further into subtropical oligotrophic gyres, where iron deposition in a dustier glacial world freed phytoplankton from iron limitation, thus allowing for enhanced carbon export out of surface waters. Almost all sites demonstrated increased export in these regions in accordance to and within detectable bounds of presently understood Redfield nutrient dynamics. 2.) Evidence for decoupling of Redfield occurs in the oligotrophic world ocean along HNLP-LNLP transitional niche ecotomes. Redfield decoupling in these zones can be associated with sites of large diatom paleo-depositional events limited in spatial extent, but very intense in production through time during the Last Glacial. Diatom species associated with large Dd13Ccalcite G. ruber isotopic excursions beyond Redfield constraints are non-obligate diazotrophs Rhizosolenia sp and Ethmodiscus Rex. Decoupling of Redfield at these sites leaves unique isotopic signatures in marine sedimentary records despite lack of preservation for other diazotrophs such as cyanobacterial Trichodesmium sp. 3.) Despite the presence of smaller diazotrophs in the modern

  3. Transmission of a Viral Disease (AIDS) Detected by a Modified ELISA Reaction: A Laboratory Simulation.

    ERIC Educational Resources Information Center

    Grimes, William J.; Chambers, Linda; Kubo, Kenneth M.; Narro, Martha L.

    1998-01-01

    Describes a laboratory exercise that simulates the spread of an infectious agent among students in a classroom. Uses a modified Enzyme Linked ImmunoSorbent Assay (ELISA) to provide students with experience using an authentic diagnostic tool for detecting human infections. (DDR)

  4. High silicate:nitrate ratios in eastern boundary upwelling waters may produce greater carbon drawdown than predicted from Redfield C:N ratios

    NASA Astrophysics Data System (ADS)

    Dugdale, R. C.; Fuller, J. R.; Marchi, A.; Parker, A. E.; Wilkerson, F. P.

    2010-12-01

    The Redfield ratio defines the average ratio of changes in major nutrient concentrations during primary production as 106:16:1, C:N:P. This ratio and the phytoplankton uptake or drawdown of nitrate (new production in the ocean) are often used to estimate carbon production and export of carbon to the deep ocean. Elevated nitrate in upwelled water is rapidly drawn down by diatoms, usually within 3-5 days and the assumption is that carbon drawdown ceases at that end of that time. However, in large-volume enclosure experiments using silicate-rich San Francisco Bay water, silicate drawdown continued well after nitrate was exhausted by phytoplankton growth. Enclosure experiments made with water upwelled at Point. Reyes, northern California followed the same pattern of silicate drawdown continuing past nitrate exhaustion. Dissolved inorganic carbon (DIC) drawdown tracked silicate drawdown after nitrate exhaustion; i.e. the DIC drawdown followed more closely the drawdown of silicate than nitrate. The drawdown of DIC calculated from nitrate drawdown using Redfield resulted in an underestimate of the measured DIC disappearance. In upwelling waters with Si:N ratios of greater than l, the uptake of DIC may be substantially underestimated. The implication of these preliminary results is that coastal upwelling in basins rich in silicate, e.g. in the North Pacific, may account for substantially more drawdown of CO2 than would be calculated from upwelled nitrate concentrations. In eastern boundary upwelling areas, a modification of the Redfield ratio to incorporate C:Si is necessary since these areas are dominated by diatoms. Victor Smetacek’s designation of diatoms as the "workhorses of the sea" becomes more appropriate than ever. Their obligate requirement for Si to construct their frustules makes them responsible for this re-interpretation of estimating carbon drawdown using the Redfield ratio. In these circumstances we may better define new production in terms of silicate

  5. Equivalence between Redfield- and master-equation approaches for a time-dependent quantum system and coherence control

    SciTech Connect

    Soares-Pinto, D. O.; Moussa, M. H. Y.; Azevedo, E. R. de; Bonagamba, T. J.; Maziero, J.; Serra, R. M.; Celeri, L. C.

    2011-06-15

    We present a derivation of the Redfield formalism for treating the dissipative dynamics of a time-dependent quantum system coupled to a classical environment. We compare such a formalism with the master equation approach where the environments are treated quantum mechanically. Focusing on a time-dependent spin-1/2 system we demonstrate the equivalence between both approaches by showing that they lead to the same Bloch equations and, as a consequence, to the same characteristic times T{sub 1} and T{sub 2} (associated with the longitudinal and transverse relaxations, respectively). These characteristic times are shown to be related to the operator-sum representation and the equivalent phenomenological-operator approach. Finally, we present a protocol to circumvent the decoherence processes due to the loss of energy (and thus, associated with T{sub 1}). To this end, we simply associate the time dependence of the quantum system to an easily achieved modulated frequency. A possible implementation of the protocol is also proposed in the context of nuclear magnetic resonance.

  6. Nonequilibrium molecular dynamics simulation of pressure-driven water transport through modified CNT membranes

    NASA Astrophysics Data System (ADS)

    Wang, Luying; Dumont, Randall S.; Dickson, James M.

    2013-03-01

    Nonequilibrium molecular dynamics (NEMD) simulations are presented to investigate the effect of water-membrane interactions on the transport properties of pressure-driven water flow passing through carbon nanotube (CNT) membranes. The CNT membrane is modified with different physical properties to alter the van der Waals interactions or the electrostatic interactions between water molecules and the CNT membranes. The unmodified and modified CNT membranes are models of simplified nanofiltration (NF) membranes at operating conditions consistent with real NF systems. All NEMD simulations are run with constant pressure difference (8.0 MPa) temperature (300 K), constant pore size (0.643 nm radius for CNT (12, 12)), and membrane thickness (6.0 nm). The water flow rate, density, and velocity (in flow direction) distributions are obtained by analyzing the NEMD simulation results to compare transport through the modified and unmodified CNT membranes. The pressure-driven water flow through CNT membranes is from 11 to 21 times faster than predicted by the Navier-Stokes equations. For water passing through the modified membrane with stronger van der Waals or electrostatic interactions, the fast flow is reduced giving lower flow rates and velocities. These investigations show the effect of water-CNT membrane interactions on water transport under NF operating conditions. This work can help provide and improve the understanding of how these membrane characteristics affect membrane performance for real NF processes.

  7. Modified natural diatomite and its enhanced immobilization of lead, copper and cadmium in simulated contaminated soils.

    PubMed

    Ye, Xinxin; Kang, Shenghong; Wang, Huimin; Li, Hongying; Zhang, Yunxia; Wang, Guozhong; Zhao, Huijun

    2015-05-30

    Natural diatomite was modified through facile acid treatment and ultrasonication, which increased its electronegativity, and the pore volume and surface area achieved to 0.211 cm(3) g(-1) and 76.9 m(2) g(-1), respectively. Modified diatomite was investigated to immobilize the potential toxic elements (PTEs) of Pb, Cu and Cd in simulated contaminated soil comparing to natural diatomite. When incubated with contaminated soils at rates of 2.5% and 5.0% by weight for 90 days, modified diatomite was more effective in immobilizing Pb, Cu and Cd than natural diatomite. After treated with 5.0% modified diatomite for 90 days, the contaminated soils showed 69.7%, 49.7% and 23.7% reductions in Pb, Cu and Cd concentrations after 0.01 M CaCl2 extraction, respectively. The concentrations of Pb, Cu and Cd were reduced by 66.7%, 47.2% and 33.1% in the leaching procedure, respectively. The surface complexation played an important role in the immobilization of PTEs in soils. The decreased extractable metal content of soil was accompanied by improved microbial activity which significantly increased (P<0.05) in 5.0% modified diatomite-amended soils. These results suggested that modified diatomite with micro/nanostructured characteristics increased the immobilization of PTEs in contaminated soil and had great potential as green and low-cost amendments. PMID:25725344

  8. Modified Dirac Hamiltonian for efficient quantum mechanical simulations of micron sized devices

    NASA Astrophysics Data System (ADS)

    Habib, K. M. Masum; Sajjad, Redwan N.; Ghosh, Avik W.

    2016-03-01

    Representing massless Dirac fermions on a spatial lattice poses a potential challenge known as the Fermion Doubling problem. Addition of a quadratic term to the Dirac Hamiltonian provides a possible way to circumvent this problem. We show that the modified Hamiltonian with the additional term results in a very small Hamiltonian matrix when discretized on a real space square lattice. The resulting Hamiltonian matrix is considerably more efficient for numerical simulations without sacrificing on accuracy and is several orders of magnitude faster than the atomistic tight binding model. Using this Hamiltonian and the non-equilibrium Green's function formalism, we show several transport phenomena in graphene, such as magnetic focusing, chiral tunneling in the ballistic limit, and conductivity in the diffusive limit in micron sized graphene devices. The modified Hamiltonian can be used for any system with massless Dirac fermions such as Topological Insulators, opening up a simulation domain that is not readily accessible otherwise.

  9. A modified Darcy's law . Large eddy simulation of turbulent flows through a fractal model city

    NASA Astrophysics Data System (ADS)

    Gisinger, Sonja; Dörnbrack, Andreas; Schröttle, Josef

    2015-08-01

    An approach to describe the turbulent flow through a complex geometry (e.g., urban area) by means of an analogy to flows through porous media is presented. Therefore, a modification of the original Darcy's law is proposed, and its application is tested in a prototype problem with an idealized complex geometry using large eddy simulations. The numerical results indicate the validity of the modified Darcy's law for the chosen setup.

  10. Hydrocode Simulation with Modified Johnson-Cook Model and Experimental Analysis of Explosively Formed Projectiles

    NASA Astrophysics Data System (ADS)

    Hussain, G.; Hameed, A.; Hetherington, J. G.; Barton, P. C.; Malik, A. Q.

    2013-04-01

    The formation of mild steel (MS) and copper (Cu) explosively formed projectiles (EFPs) was simulated in AUTODYN using both the Johnson-Cook (JC) and modified Johnson-Cook (JCM) constitutive models. The JC model was modified by increasing the hardening constant by 10%. The previously established semi-empirical equations for diameter, length, velocity, and depth of penetration were used to verify the design of the EFP. The length-to-diameter (L/D) ratio of the warhead used in the simulation varied between 1 < L/D < 2. To avoid projectile distortion or breakup for large standoff applications, the design of the EFP warhead was modified to obtain a lower L/D ratio. Simulations from the JC model underestimated the EFP diameter, resulting in an unrealistically elongated projectile. This shortcoming was resolved by employing the JCM model, giving good agreement with the experimental results. The projectile velocity and hole characteristics in 10-mm-thick aluminum target plates were studied for both models. The semi-empirical equations and the JC model overestimated the projectile velocity, whereas the JCM model underestimated the velocity slightly when compared to the experimental results. The depths of penetration calculated by the semi-empirical equations in the aluminum (Al) target plate were 55 and 52 mm for Cu and MS EFPs, respectively.

  11. Application of modified profile analysis to function testing of simulated CTOL transport touchdown-performance data

    NASA Technical Reports Server (NTRS)

    Parrish, R. V.; Mckissick, B. T.

    1979-01-01

    The modification to the methodology of profile analysis to accommodate the testing of differences between two functions with a single test, rather than multiple tests at various values of the abscissa, is described and demonstrated for two sets of simulation-performance data. The first application was to a flight-simulation comparison of pilot-vehicle performance with a three-element refractive display to performance with a more widely used beam-splitter-reflective-mirror display system. The results demonstrate that the refractive system for out-the-window scene display provides equivalent performance to the reflective system. The second application demonstrates the detection of significant differences by modified profile-analysis procedures. This application compares the effects of two sets of pitch-axis force-feel characteristics on the sink rate at touchdown performance utilizing the refractive system. This experiment demonstrates the dependence of simulator sink-rate performance on force-feel characteristics.

  12. Modified Baryonic Dynamics: two-component cosmological simulations with light sterile neutrinos

    SciTech Connect

    Angus, G.W.; Gentile, G.; Diaferio, A.; Famaey, B.; Heyden, K.J. van der E-mail: diaferio@ph.unito.it E-mail: gianfranco.gentile@ugent.be

    2014-10-01

    In this article we continue to test cosmological models centred on Modified Newtonian Dynamics (MOND) with light sterile neutrinos, which could in principle be a way to solve the fine-tuning problems of the standard model on galaxy scales while preserving successful predictions on larger scales. Due to previous failures of the simple MOND cosmological model, here we test a speculative model where the modified gravitational field is produced only by the baryons and the sterile neutrinos produce a purely Newtonian field (hence Modified Baryonic Dynamics). We use two-component cosmological simulations to separate the baryonic N-body particles from the sterile neutrino ones. The premise is to attenuate the over-production of massive galaxy cluster halos which were prevalent in the original MOND plus light sterile neutrinos scenario. Theoretical issues with such a formulation notwithstanding, the Modified Baryonic Dynamics model fails to produce the correct amplitude for the galaxy cluster mass function for any reasonable value of the primordial power spectrum normalisation.

  13. Redfield's evolving legacy

    NASA Astrophysics Data System (ADS)

    Gruber, Nicolas; Deutsch, Curtis A.

    2014-12-01

    The ratio of nitrogen to phosphorus in organic matter is close to that in seawater, a relationship maintained through a set of biological feedbacks. The rapid delivery of nutrients from human activities may test the efficacy of these processes.

  14. Modified Involute Helical Gears: Computerized Design, Simulation of Meshing, and Stress Analysis

    NASA Technical Reports Server (NTRS)

    Handschuh, Robert (Technical Monitor); Litvin, Faydor L.; Gonzalez-Perez, Ignacio; Carnevali, Luca; Kawasaki, Kazumasa; Fuentes-Aznar, Alfonso

    2003-01-01

    The computerized design, methods for generation, simulation of meshing, and enhanced stress analysis of modified involute helical gears is presented. The approaches proposed for modification of conventional involute helical gears are based on conjugation of double-crowned pinion with a conventional helical involute gear. Double-crowning of the pinion means deviation of cross-profile from an involute one and deviation in longitudinal direction from a helicoid surface. Using the method developed, the pinion-gear tooth surfaces are in point-contact, the bearing contact is localized and oriented longitudinally, and edge contact is avoided. Also, the influence of errors of aligment on the shift of bearing contact, vibration, and noise are reduced substantially. The theory developed is illustrated with numerical examples that confirm the advantages of the gear drives of the modified geometry in comparison with conventional helical involute gears.

  15. Modified Involute Helical Gears: Computerized Design, Simulation of Meshing and Stress Analysis

    NASA Technical Reports Server (NTRS)

    2003-01-01

    The computerized design, methods for generation, simulation of meshing, and enhanced stress analysis of modified involute helical gears is presented. The approaches proposed for modification of conventional involute helical gears are based on conjugation of double-crowned pinion with a conventional helical involute gear. Double-crowning of the pinion means deviation of cross-profile from an involute one and deviation in longitudinal direction from a helicoid surface. Using the method developed, the pinion-gear tooth surfaces are in point-contact, the bearing contact is localized and oriented longitudinally, and edge contact is avoided. Also, the influence of errors of alignment on the shift of bearing contact, vibration, and noise are reduced substantially. The theory developed is illustrated with numerical examples that confirm the advantages of the gear drives of the modified geometry in comparison with conventional helical involute gears.

  16. In vitro mineralization of surface-modified porous polycaprolactone scaffolds in simulated body fluid

    NASA Astrophysics Data System (ADS)

    Ning, Chengyun; Cheng, Haimei; Zhu, Wenjun; Yin, Zhaoyi; Chen, Hao; Zheng, Huade; Lei, Shumei; Yin, Shiheng; Tan, Guoxin

    2008-11-01

    Porous polycaprolactone (PCL) scaffolds were fabricated by combination of porogen-leaching and freeze-drying processes. Ice particulates were used as porogen materials. The porous PCL scaffolds were modified by potassium hydroxide solution with concentration of 1 mol/L at room temperature for 8 h, subsequently biomineralized in simulated body fluid for 2 h and 8 h, respectively. The microstructure and characteristics of the PCL scaffolds were investigated by scanning electron microscope (SEM) and EDS. The results showed (1) PCL scaffolds had high degree of connectivity and different pore sizes. (2) Plate-like apatite was observed on the surface of the scaffolds after being immersed into SBF for 8 h.

  17. Molecular simulation of dispersion and mechanical stability of organically modified layered silicates in polymer matrices

    NASA Astrophysics Data System (ADS)

    Fu, Yao-Tsung

    The experimental analysis of nanometer-scale separation processes and mechanical properties at buried interfaces in nanocomposites has remained difficult. We have employed molecular dynamics simulation in relation to available experimental data to alleviate such limitations and gain insight into the dispersion and mechanical stability of organically modified layered silicates in hydrophobic polymer matrices. We analyzed cleavage energies of various organically modified silicates as a function of the cation exchange capacity, surfactant head group chemistry, and chain length using MD simulations with the PCFF-PHYLLOSILICATE force field. The range of the cleavage energy is between 25 and 210 mJ/m2 upon the molecular structures and packing of surfactants. As a function of chain length, the cleavage energy indicates local minima for interlayer structures comprised of loosely packed layers of alkyl chains and local maxima for interlayer structures comprised of densely packed layers of alkyl chains between the layers. In addition, the distribution of cationic head groups between the layers in the equilibrium state determines whether large increases in cleavage energy due to Coulomb attraction. We have also examined mechanical bending and failure mechanisms of layered silicates on the nanometer scale using molecular dynamics simulation in comparison to a library of TEM data of polymer nanocomposites. We investigated the energy of single clay lamellae as a function of bending radius and different cation density. The layer energy increases particularly for bending radii below 20 nm and is largely independent of cation exchange capacity. The analysis of TEM images of agglomerated and exfoliated aluminosilicates of different CEC in polymer matrices at small volume fractions showed bending radii in excess of 100 nm due to free volumes in the polymer matrix. At a volume fraction >5%, however, bent clay layers were found with bending radii <20 nm and kinks as a failure mechanism

  18. Improved simulation of precipitation in the tropics using a modified BMJ scheme in the WRF model

    NASA Astrophysics Data System (ADS)

    Fonseca, R. M.; Zhang, T.; Yong, K.-T.

    2015-09-01

    The successful modelling of the observed precipitation, a very important variable for a wide range of climate applications, continues to be one of the major challenges that climate scientists face today. When the Weather Research and Forecasting (WRF) model is used to dynamically downscale the Climate Forecast System Reanalysis (CFSR) over the Indo-Pacific region, with analysis (grid-point) nudging, it is found that the cumulus scheme used, Betts-Miller-Janjić (BMJ), produces excessive rainfall suggesting that it has to be modified for this region. Experimentation has shown that the cumulus precipitation is not very sensitive to changes in the cloud efficiency but varies greatly in response to modifications of the temperature and humidity reference profiles. A new version of the scheme, denoted "modified BMJ" scheme, where the humidity reference profile is more moist, was developed. In tropical belt simulations it was found to give a better estimate of the observed precipitation as given by the Tropical Rainfall Measuring Mission (TRMM) 3B42 data set than the default BMJ scheme for the whole tropics and both monsoon seasons. In fact, in some regions the model even outperforms CFSR. The advantage of modifying the BMJ scheme to produce better rainfall estimates lies in the final dynamical consistency of the rainfall with other dynamical and thermodynamical variables of the atmosphere.

  19. Constrained simulations and excursion sets: understanding the risks and benefits of `genetically modified' haloes

    NASA Astrophysics Data System (ADS)

    Porciani, Cristiano

    2016-09-01

    Constrained realisations of Gaussian random fields are used in cosmology to design special initial conditions for numerical simulations. We review this approach and its application to density peaks providing several worked-out examples. We then critically discuss the recent proposal to use constrained realisations to modify the linear density field within and around the Lagrangian patches that form dark-matter haloes. The ambitious concept is to forge `genetically modified' haloes with some desired properties after the non-linear evolution. We demonstrate that the original implementation of this method is not exact but approximate because it tacitly assumes that protohaloes sample a set of random points with a fixed mean overdensity. We show that carrying out a full genetic modification is a formidable and daunting task requiring a mathematical understanding of what determines the biased locations of protohaloes in the linear density field. We discuss approximate solutions based on educated guesses regarding the nature of protohaloes. We illustrate how the excursion-set method can be adapted to predict the non-linear evolution of the modified patches and thus fine tune the constraints that are necessary to obtain preselected halo properties. This technique allows us to explore the freedom around the original algorithm for genetic modification. We find that the quantity which is most sensitive to changes is the halo mass-accretion rate at the mass scale on which the constraints are set. Finally we discuss constraints based on the protohalo angular momenta.

  20. Multiobjective optimization with a modified simulated annealing algorithm for external beam radiotherapy treatment planning

    SciTech Connect

    Aubry, Jean-Francois; Beaulieu, Frederic; Sevigny, Caroline; Beaulieu, Luc; Tremblay, Daniel

    2006-12-15

    Inverse planning in external beam radiotherapy often requires a scalar objective function that incorporates importance factors to mimic the planner's preferences between conflicting objectives. Defining those importance factors is not straightforward, and frequently leads to an iterative process in which the importance factors become variables of the optimization problem. In order to avoid this drawback of inverse planning, optimization using algorithms more suited to multiobjective optimization, such as evolutionary algorithms, has been suggested. However, much inverse planning software, including one based on simulated annealing developed at our institution, does not include multiobjective-oriented algorithms. This work investigates the performance of a modified simulated annealing algorithm used to drive aperture-based intensity-modulated radiotherapy inverse planning software in a multiobjective optimization framework. For a few test cases involving gastric cancer patients, the use of this new algorithm leads to an increase in optimization speed of a little more than a factor of 2 over a conventional simulated annealing algorithm, while giving a close approximation of the solutions produced by a standard simulated annealing. A simple graphical user interface designed to facilitate the decision-making process that follows an optimization is also presented.

  1. Degradation behaviors of surface modified magnesium alloy wires in different simulated physiological environments

    NASA Astrophysics Data System (ADS)

    Li, Xuan; Shi, Chao; Bai, Jing; Guo, Chao; Xue, Feng; Lin, Ping-Hua; Chu, Cheng-Lin

    2014-09-01

    The degradation behaviors of the novel high-strength AZ31B magnesium alloy wires after surface modification using micro-arc-oxidization (MAO) and subsequently sealing with poly-L-lactic acid (PLLA) in different simulated physiological environments were investigated. The results show the surface MAO micropores could be physically sealed by PLLA, thus forming an effective protection to corrosion resistance for the wires. In simulated gastric fluid (SGF) at a low pH value (1.5 or 2.5), the treated wires have a high degradation rate with a rapid decrease of mass, diameter, mechanical properties and a significant increase of pH value of the immersion fluid. However, surface modification could effectively reduce the degradation rate of the treated wires in SGF with a pH value above 4.0. For the treated wires in simulated intestinal fluid at pH = 8.5, their strength retention ability is higher than that in strong acidic SGF. And the loss rate of mass is faster than that of diameter, while the pH value of the immersion fluid decreases. It should be noted that the modified wires in simulated body environment have the best strength retention ability. The wires show the different degradation behaviors indicating their different degradation mechanisms, which are also proposed in this work.

  2. Modified Nose-Hoover thermostat for solid state for constant temperature molecular dynamics simulation

    SciTech Connect

    Chen, Wen-Hwa; Wu, Chun-Hung; Cheng, Hsien-Chie

    2011-07-10

    Nose-Hoover (NH) thermostat methods incorporated with molecular dynamics (MD) simulation have been widely used to simulate the instantaneous system temperature and feedback energy in a canonical ensemble. The method simply relates the kinetic energy to the system temperature via the particles' momenta based on the ideal gas law. However, when used in a tightly bound system such as solids, the method may suffer from deriving a lower system temperature and potentially inducing early breaking of atomic bonds at relatively high temperature due to the neglect of the effect of the potential energy of atoms based on solid state physics. In this paper, a modified NH thermostat method is proposed for solid system. The method takes into account the contribution of phonons by virtue of the vibrational energy of lattice and the zero-point energy, derived based on the Debye theory. Proof of the equivalence of the method and the canonical ensemble is first made. The modified NH thermostat is tested on different gold nanocrystals to characterize their melting point and constant volume specific heat, and also their size and temperature dependence. Results show that the modified NH method can give much more comparable results to both the literature experimental and theoretical data than the standard NH. Most importantly, the present model is the only one, among the six thermostat algorithms under comparison, that can accurately reproduce the experimental data and also the T{sup 3}-law at temperature below the Debye temperature, where the specific heat of a solid at constant volume is proportional to the cube of temperature.

  3. Characterization of double modified internal gate pixel by 3D simulation study

    NASA Astrophysics Data System (ADS)

    Aurola, A.; Marochkin, V.; Tuuva, T.

    2015-01-01

    We have developed a novel detector concept based on Modified Internal Gate Field Effect Transistor (MIGFET) wherein a buried Modified Internal Gate (MIG) is implanted underneath a channel of a FET. In between the MIG and the channel of the FET there is a depleted semiconductor material forming a potential barrier between charges in the channel and similar type signal charges located in the MIG. The signal charges in the MIG have a measurable effect on the conductance of the channel. In this paper a double MIGFET pixel is investigated comprising two MIGFETs. By transferring the signal charges between the two MIGs Non-Destructive Correlated Double Sampling Readout (NDCDSR) is enabled. The proposed MIG radiation detector suits particularly well for low-light-level imaging, X-ray spectroscopy, as well as synchrotron and X-ray Free Electron Laser (XFEL) facilities. The reason for the excellent X-ray detection performance stems from the fact that interface related issues can be considerably mitigated since interface generated dark noise can be completely avoided and interface generated 1/f and Random Telegraph Signal (RTS) noise can be considerably reduced due to a deep buried channel readout configuration. Electrical parameters of the double MIGFET pixel have been evaluated by 3D TCAD simulation study. Simulation results show the absence of interface generated dark noise, significantly reduced interface generated 1/f and RTS noise, well performing NDCDSR operation, and blooming protection due to an inherent vertical anti-blooming structure. In addition, the backside illuminated thick fully depleted pixel design provides a homogeneous radiation entry window, low crosstalk due to lack of diffusion, and good quantum efficiency for low energy X-rays and NIR light. These facts result in excellent Signal-to-Noise Ratio (SNR) and very low crosstalk enabling thus excellent X-ray energy and spatial resolution. The simulation demonstrates the charge to current conversion gain for

  4. Development of modified cable models to simulate accurate neuronal active behaviors

    PubMed Central

    2014-01-01

    In large network and single three-dimensional (3-D) neuron simulations, high computing speed dictates using reduced cable models to simulate neuronal firing behaviors. However, these models are unwarranted under active conditions and lack accurate representation of dendritic active conductances that greatly shape neuronal firing. Here, realistic 3-D (R3D) models (which contain full anatomical details of dendrites) of spinal motoneurons were systematically compared with their reduced single unbranched cable (SUC, which reduces the dendrites to a single electrically equivalent cable) counterpart under passive and active conditions. The SUC models matched the R3D model's passive properties but failed to match key active properties, especially active behaviors originating from dendrites. For instance, persistent inward currents (PIC) hysteresis, frequency-current (FI) relationship secondary range slope, firing hysteresis, plateau potential partial deactivation, staircase currents, synaptic current transfer ratio, and regional FI relationships were not accurately reproduced by the SUC models. The dendritic morphology oversimplification and lack of dendritic active conductances spatial segregation in the SUC models caused significant underestimation of those behaviors. Next, SUC models were modified by adding key branching features in an attempt to restore their active behaviors. The addition of primary dendritic branching only partially restored some active behaviors, whereas the addition of secondary dendritic branching restored most behaviors. Importantly, the proposed modified models successfully replicated the active properties without sacrificing model simplicity, making them attractive candidates for running R3D single neuron and network simulations with accurate firing behaviors. The present results indicate that using reduced models to examine PIC behaviors in spinal motoneurons is unwarranted. PMID:25277743

  5. Oblique magnetohydrodynamic cosmic-ray-modified shocks: Two-fluid numerical simulations

    NASA Technical Reports Server (NTRS)

    Frank, Adam; Jones, T. W.; Ryu, Dongsu

    1994-01-01

    We present the first results of time-dependent two-fluid cosmic-ray (CR) modified magnetohydrodynamic (MHD) shock simulations. The calculations were carried out with a new numerical code for one-dimensional ideal MHD. By coupling this code with the CR energy transport equation we can simulate the time-dependent evolution of MHD shocks, including the acceleration of the CR and their feedback on the shock structures. We report tests of the combined numerical method including comparisons with analytical steady state results published earlier by Webb, as well as internal consistency checks for more general MHD CR shock structures after they apppear to have converged to dynamical steady states. We also present results from an initial time-dependent simulation which extends the parameter space domain of previous analytical models. These new results support Webb's suggestion that equilibrium oblique shocks are less effective than parallel shocks in the acceleration of CR. However, for realistic models of anisotropic CR diffusion, oblique shocks may achieve dynamical equilibrium on shorter timescales than parallel shocks.

  6. Oblique MHD cosmic-ray modified shocks: Two-fluid numerical simulations

    NASA Technical Reports Server (NTRS)

    Frank, Adam; Jones, T. W.; Ryu, Dongsu

    1991-01-01

    We present the first results of time dependent, two-fluid, cosmic-ray (CR) modified, MHD shock simulations. The calculations were carried out with a new numerical code for 1-D ideal MHD. By coupling this code with the CR energy transport equation we can simulate the time-dependent evolution of MHD shocks including the acceleration of the CR and their feedback on the shock structures. We report tests of the combined numerical method including comparisons with analytical steady state results published earlier by Webb, as well as internal consistency checks for more general MHD CR shock structures after they appear to have converged to dynamical steady states. We also present results from an initial time dependent simulation which extend the parameter space domain of previous analytical models. These new results support Webb's suggestion that equilibrium oblique shocks are less effective than parallel shocks in the acceleration of CR. However, for realistic models of anisotropic CR diffusion, oblique shocks may achieve dynamical equilibrium on shorter timescale than parallel shocks.

  7. A two-field modified Lagrangian formulation for robust simulations of extrinsic cohesive zone models

    NASA Astrophysics Data System (ADS)

    Cazes, F.; Coret, M.; Combescure, A.

    2013-06-01

    This paper presents the robust implementation of a cohesive zone model based on extrinsic cohesive laws (i.e. laws involving an infinite initial stiffness). To this end, a two-field Lagrangian weak formulation in which cohesive tractions are chosen as the field variables along the crack's path is presented. Unfortunately, this formulation cannot model the infinite compliance of the broken elements accurately, and no simple criterion can be defined to determine the loading-unloading change of state at the integration points of the cohesive elements. Therefore, a modified Lagrangian formulation using a fictitious cohesive traction instead of the classical cohesive traction as the field variable is proposed. Thanks to this change of variable, the cohesive law becomes an increasing function of the equivalent displacement jump, which eliminates the problems mentioned previously. The ability of the proposed formulations to simulate fracture accurately and without field oscillations is investigated through three numerical test examples.

  8. Modified impedance control for robotic saw cutting: Simulation and implementation in three degrees of freedom

    SciTech Connect

    Kriikku, E.M. ); Reynolds, D.L.; Carroll, J.J.; Dawson, D.M. . School of Electrical and Computer Engineering)

    1993-01-01

    The Savannah River Site (SRS) production and decommissioning operations produce solid radioactive transuranic (TRU) waste. This waste must be repackaged and sent to the Waste Isolation Pilot Plant (WIPP) for permanent disposal. The Savannah River Technology Center (SRTC) built a test facility to demonstrate simulated waste processing. The test facility use's a CIMCORP multi-axis robot system, a CIMROC[trademark] II robot controller, and an electric circular saw to remotely open and size reduce plywood crates. The robot can either be teleoperated using joysticks or autonomously controlled via the, CIMROC[trademark] II. Both methods are inadequate for circular saw cutting of plywood crates due to frequent saw blade binding. Blade binding results from the current commercial robot controller limitations. The limitations are overcome by incorporating additional sensor information into the existing controller structure. In this paper we utilize a force sensor and a frequency counter to implement a modified impedance controller which prevents saw blade binding.

  9. Modified impedance control for robotic saw cutting: Simulation and implementation in three degrees of freedom

    SciTech Connect

    Kriikku, E.M.; Reynolds, D.L.; Carroll, J.J.; Dawson, D.M.

    1993-12-31

    The Savannah River Site (SRS) production and decommissioning operations produce solid radioactive transuranic (TRU) waste. This waste must be repackaged and sent to the Waste Isolation Pilot Plant (WIPP) for permanent disposal. The Savannah River Technology Center (SRTC) built a test facility to demonstrate simulated waste processing. The test facility use`s a CIMCORP multi-axis robot system, a CIMROC{trademark} II robot controller, and an electric circular saw to remotely open and size reduce plywood crates. The robot can either be teleoperated using joysticks or autonomously controlled via the, CIMROC{trademark} II. Both methods are inadequate for circular saw cutting of plywood crates due to frequent saw blade binding. Blade binding results from the current commercial robot controller limitations. The limitations are overcome by incorporating additional sensor information into the existing controller structure. In this paper we utilize a force sensor and a frequency counter to implement a modified impedance controller which prevents saw blade binding.

  10. Modified impedance control for robotic saw cutting: Simulation and implementation in three degrees of freedom

    NASA Astrophysics Data System (ADS)

    Kriikku, E. M.; Reynolds, D. L.; Carroll, J. J.; Dawson, D. M.

    The Savannah River Site (SRS) production and decommissioning operations produce solid radioactive transuranic (TRU) waste. This waste must be repackaged and sent to the Waste Isolation Pilot Plant (WIPP) for permanent disposal. The Savannah River Technology Center (SRTC) built a test facility to demonstrate simulated waste processing. The test facility uses a CIMCORP multi-axis robot system, a CIMROC(trademark) II robot controller, and an electric circular saw to remotely open and size reduce plywood crates. The robot can either be teleoperated using joysticks or autonomously controlled via the CIMROC(trademark) II. Both methods are inadequate for circular saw cutting of plywood crates due to frequent saw blade binding. Blade binding results from the current commercial robot controller limitations. The limitations are overcome by incorporating additional sensor information into the existing controller structure. In this paper we utilize a force sensor and a frequency counter to implement a modified impedance controller which prevents saw blade binding.

  11. Modified motor unit number index: A simulation study of the first dorsal interosseous muscle.

    PubMed

    Li, Xiaoyan; Nandedkar, Sanjeev D; Zhou, Ping

    2016-02-01

    The motor unit number index (MUNIX) technique has provided a quick and convenient approach to estimating motor unit population changes in a muscle. Reduction in motor unit action potential (MUAP) amplitude can lead to underestimation of motor unit numbers using the standard MUNIX technique. This study aims to overcome this limitation by developing a modified MUNIX (mMUNIX) technique. The mMUNIX uses a variable that is associated with the area of compound muscle action potential (CMAP) rather than an arbitrary fixed value (20 mV ms) as used in the standard MUNIX to define the output. The performance of the mMUNIX was evaluated using motoneuron pool and surface electromyography (EMG) models. With a fixed motor unit number, the mMUNIX output remained relatively constant with varying degrees of MUAP amplitude changes, while the standard MUNIX substantially underestimated the motor unit number in such cases. However, when MUAP amplitude remained unchanged, the mMUNIX showed less sensitivity than the standard MUNIX in tracking motor unit loss. The current simulation study demonstrated both the advantages and limitations of the standard and modified MUNIX techniques, which can help guide appropriate application and interpretation of MUNIX measurements. PMID:26639774

  12. Nonequilibrium Molecular Dynamics Simulations of Organic Friction Modifiers Adsorbed on Iron Oxide Surfaces.

    PubMed

    Ewen, James P; Gattinoni, Chiara; Morgan, Neal; Spikes, Hugh A; Dini, Daniele

    2016-05-10

    For the successful development and application of lubricants, a full understanding of the nanoscale behavior of complex tribological systems is required, but this is difficult to obtain experimentally. In this study, we use nonequilibrium molecular dynamics (NEMD) simulations to examine the atomistic structure and friction properties of commercially relevant organic friction modifier (OFM) monolayers adsorbed on iron oxide surfaces and lubricated by a thin, separating layer of hexadecane. Specifically, acid, amide, and glyceride OFMs, with saturated and Z-unsaturated hydrocarbon tail groups, are simulated at various surface coverages and sliding velocities. At low and medium coverage, the OFMs form liquidlike and amorphous monolayers, respectively, which are significantly interdigitated with the hexadecane lubricant, resulting in relatively high friction coefficients. At high coverage, solidlike monolayers are formed for all of the OFMs, which, during sliding, results in slip planes between well-defined OFM and hexadecane layers, yielding a marked reduction in the friction coefficient. When present at equal surface coverage, OFMs with saturated and Z-unsaturated tail groups are found to yield similar structure and friction behavior. OFMs with glyceride head groups yield significantly lower friction coefficients than amide and particularly carboxylic acid head groups. For all of the OFMs and coverages simulated, the friction coefficient is found to increase linearly with the logarithm of sliding velocity; however, the gradient of this increase depends on the coverage. The structure and friction details obtained from these simulations agree well with experimental results and also shed light on the relative tribological performance of these OFMs through nanoscale structural variations. This has important implications in terms of the applicability of NEMD to aid the development of new formulations to control friction. PMID:27064962

  13. Prediction of fatique crack growth under flight-simulation loading with the modified CORPUS model

    NASA Technical Reports Server (NTRS)

    Padmadinata, U. H.; Schijve, J.

    1994-01-01

    The CORPUS (Computation Of Retarded Propagation Under Spectrum loading) crack growth prediction model for variable-amplitude loading, as introduced by De Koning, was based on crack closure. It includes a multiple-overload effect and a transition from plane strain to plane stress. In the modified CORPUS model an underload affected zone (ULZ) is introduced, which is significant for flight-simulation loading in view of the once per flight compressive ground load. The ULZ is associated with reversed plastic deformation induced by the underloads after crack closure has already occurred. Predictions of the crack growth fatigue life are presented for a large variety of flight-simulation test series on 2024-T3 sheet specimens in order to reveal the effects of a number of variables: the design stress level, the gust spectrum severity, the truncation level (clipping), omission of small cycles, and the ground stress level. Tests with different load sequences are also included. The trends of the effects induced by the variables are correctly predicted. The quantitative agreement between the predictions and the test results is also satisfactory.

  14. Simulation of emotional contagion using modified SIR model: A cellular automaton approach

    NASA Astrophysics Data System (ADS)

    Fu, Libi; Song, Weiguo; Lv, Wei; Lo, Siuming

    2014-07-01

    Emotion plays an important role in the decision-making of individuals in some emergency situations. The contagion of emotion may induce either normal or abnormal consolidated crowd behavior. This paper aims to simulate the dynamics of emotional contagion among crowds by modifying the epidemiological SIR model to a cellular automaton approach. This new cellular automaton model, entitled the “CA-SIRS model”, captures the dynamic process ‘susceptible-infected-recovered-susceptible', which is based on SIRS contagion in epidemiological theory. Moreover, in this new model, the process is integrated with individual movement. The simulation results of this model show that multiple waves and dynamical stability around a mean value will appear during emotion spreading. It was found that the proportion of initial infected individuals had little influence on the final stable proportion of infected population in a given system, and that infection frequency increased with an increase in the average crowd density. Our results further suggest that individual movement accelerates the spread speed of emotion and increases the stable proportion of infected population. Furthermore, decreasing the duration of an infection and the probability of reinfection can markedly reduce the number of infected individuals. It is hoped that this study will be helpful in crowd management and evacuation organization.

  15. Numerical simulations of anisotropic plasmas using a modified ZEUS-MP

    NASA Astrophysics Data System (ADS)

    Chandran, Benjamin; Tangri, Varun; Sarkar, Aveek; Perez, Jean; Sharma, Prateek

    2012-10-01

    Three dimensional linear and nonlinear simulations of collisionless one-fluid plasmas with pressure anisotropy are presented using the Chew- Goldberger-Low (CGL-MHD) and double-isothermal models. For this purpose, the code ZEUS-MP [J. C. Hayes et. al. The APJ Supplement Series 165 (2006) 188.] has been modified. Major modifications include a changed method of characteristics, new compressive and non-compressive forces, and a ``hard wall'' limit on pressure anisotropy that is intended to mimic the effects of plasma micro-instabilities that limit the temperature anisotropy. For purposes of validation, more than 100 test simulations of linear waves (Alfven, slow and fast), instabilities (firehose and mirror) and nonlinear vortices (Orszag-Tang) are presented for a number of initial conditions and parameters. Finally, this model is used to investigate the way that Alfven-wave turbulence leads to a spreading of the temperature-anisotropy probability distribution in the solar wind. Analysis is completed with a detailed analysis of the fluctuation data.

  16. Microstructure of welded and weld-simulated modified 9Cr-1Mo (P 91) ferritic steel

    SciTech Connect

    Prader, R.; Cerjak, H.; David, S.A.

    1996-12-31

    Within the last 30 years significant advances in materials development have been made which have enhanced the operation temperature of thermal power plants led to an improvement in efficiency. Currently, a great deal of work relating to the modified 9% Cr-1/5 Mo steel (P 91) is in progress. This type of steel was originally considered to be an appropriate candidate for Fast Breeder Applications, and it was designed by Oak Ridge National Laboratory. Up to the present, several modifications of 9% chromium steels have been developed in several labs all over the globe containing different portions of tungsten and molybdenum. This report focuses on the microstructural characterization of a heavy section multi pass weld done on a tube composed of P 91 steel. Weld simulations, using the Gleeble 1500 technology, were successfully applied to aid the microstructural study of the heat affected zone (HAZ). As revealed by the investigations, post weld heat treatment (PWHT) results in a softening of the heat affected zone in an area close to the uninfluenced base metal. According to the observed microstructure and Gleeble simulations, the peak temperature of the soft zone during welding falls within a temperature range between A{sub C1} (= 810 C) and slightly above A{sub C3} typically 900--930 C which was discovered for the first time in a previous investigation.

  17. Simulated geochemical weathering of a mineral ash-rich biochar in a modified Soxhlet reactor.

    PubMed

    Yao, F X; Arbestain, M Camps; Virgel, S; Blanco, F; Arostegui, J; Maciá-Agulló, J A; Macías, F

    2010-08-01

    Although there are many studies on the characterization of C in biochar and its C sequestration potential, there is little knowledge on the mineral fraction in biochar and its weathering. The latter, however, can have powerful implications on nutrient availability. In the present study, a modified Soxhlet reactor was used to simulate the long-term geochemical weathering of an ash-rich biochar produced from sewage sludge of a non-industrial area in New Zealand. The weathering process took place during a period of 300 h, with and without the addition of humic acid (1.00 g added to 20.00 g of biochar), and the treatments were referred to as treatment BC-HA and BC-B, respectively. Both the leaching kinetics and the transformations within the solid phase were studied. The results revealed that substantial amounts of K (8.5-10.2%) and S (20.2-28.3%) were recovered in the weathering solutions. Noticeable Ca (17.9-20.7%) and P (15.4%) in the solid were released but only a few were recovered in the weathering solutions because of the precipitation. The presence of humic acids increased this dissolution and thus the availability of K, S, Ca, Mg and P, but induced N immobilization. Nitrogen availability was already very low (<1.0% of the total N) due to the probable recalcitrant heterocyclic N structure. The pH of the biochar samples dropped from 8.4 to 7.5; this was mainly attributed to loss of base cations through leaching and probable carbonation of the system. The XPS spectra evidenced the oxidation of C in biochar during the weathering process with the formation of carbonyl and carboxylic functional groups. The results obtained in this study showed some promise for the positive use of modified Soxhlet extractor in simulating the geochemical weathering in ash-rich biochars and providing a better understanding on the kinetics of nutrient release. This will be key information in assessing the added value of biochars as soil amendments. PMID:20542316

  18. Modifying stochastic slip distributions based on dynamic simulations for use in probabilistic tsunami hazard evaluation.

    NASA Astrophysics Data System (ADS)

    Murphy, Shane; Scala, Antonio; Lorito, Stefano; Herrero, Andre; Festa, Gaetano; Nielsen, Stefan; Trasatti, Elisa; Tonini, Roberto; Romano, Fabrizio; Molinari, Irene

    2016-04-01

    Stochastic slip modelling based on general scaling features with uniform slip probability over the fault plane is commonly employed in tsunami and seismic hazard. However, dynamic rupture effects driven by specific fault geometry and frictional conditions can potentially control the slip probability. Unfortunately dynamic simulations can be computationally intensive, preventing their extensive use for hazard analysis. The aim of this study is to produce a computationally efficient stochastic model that incorporates slip features observed in dynamic simulations. Dynamic rupture simulations are performed along a transect representing an average along-depth profile on the Tohoku subduction interface. The surrounding media, effective normal stress and friction law are simplified. Uncertainty in the nucleation location and pre-stress distribution are accounted for by using randomly located nucleation patches and stochastic pre-stress distributions for 500 simulations. The 1D slip distributions are approximated as moment magnitudes on the fault plane based on empirical scaling laws with the ensemble producing a magnitude range of 7.8 - 9.6. To measure the systematic spatial slip variation and its dependence on earthquake magnitude we introduce the concept of the Slip Probability density Function (SPF). We find that while the stochastic SPF is magnitude invariant, the dynamically derived SPF is magnitude-dependent and shows pronounced slip amplification near the surface for M > 8.6 events. To incorporate these dynamic features in the stochastic source models, we sub-divide the dynamically derived SPFs into 0.2 magnitude bins and compare them with the stochastic SPF in order to generate a depth and magnitude dependent transfer function. Applying this function to the traditional stochastic slip distribution allows for an approximated but efficient incorporation of regionally specific dynamic features in a modified source model, to be used specifically when a significant

  19. Effects of Varying Particle Sizes and Different Types of LDH-Modified Anthracite in Simulated Test Columns for Phosphorous Removal

    PubMed Central

    Zhang, Xiangling; Chen, Qiaozhen; Guo, Lu; Huang, Hualing; Ruan, Chongying

    2015-01-01

    A comparative study was carried out for the removal of phosphorus in simulated unplanted vertical-flow constructed wetlands with different layered double hydroxide (LDHs) coated anthracite substrates. Three particle sizes of anthracites were selected and modified separately with nine kinds of LDH coating. The simulated substrates test columns loaded with the original and modified anthracites were constructed to treat the contaminated water. For the medium and large particle size modified anthracite substrates, the purification effects of total phosphorus, total dissolved phosphorus and phosphate were improved by various degrees, and the purification effect of the medium particle size anthracite is better than that of the large size one. The medium size anthracite modified by ZnCo-LDHs had optimal performance with average removal efficiencies of total phosphorus, total dissolved phosphorus and phosphate reaching 95%, 95% and 98%, respectively. The maximum adsorption capacity on ZnCo-LDHs and ZnAl-LDHs modified medium sizes anthracites were 65.79 (mg/kg) and 48.78 (mg/kg), respectively. In comparison, the small size anthracite is not suitable for LDHs modification. PMID:26086702

  20. Modified conceptual model for compensated root water uptake - A simulation study

    NASA Astrophysics Data System (ADS)

    Peters, Andre

    2016-03-01

    Modeling root water uptake within the macroscopic approach is usually done by introducing a sink term in the Richards equation. This sink term represents potential water uptake reduced by a so-called stress reduction factor accounting for stress due to high suctions, oxygen deficit or salinity. Since stress in some parts of the soil can be compensated by enhanced water uptake in less stressed parts, several compensation models have been suggested. One of them is the empirical model of Jarvis, which is often applied due to its mathematical elegance and simplicity. However, it has been discussed that under certain conditions and assumptions this model might predict too high transpiration rates, which are not in agreement with the assumed stress reduction function. The aim of this paper is (i) to analyze these inconsistencies and (ii) to introduce a simple constraint for transpiration in a way as if the complete water would be taken form the location with highest uptake rate in the uncompensated case. Transpiration from 50 cm deep soils with hydraulic functions representing different textures, ranging from a clay loam to a coarse sand, was simulated with the original and the modified model using HYDRUS-1D. Root distribution was assumed to be uniform or linearly decreasing with depth. In case of the fine textured soils and uniform root density, the original model predicted transpiration equal to potential transpiration even when the complete root domain was already heavily stressed if the maximum enhancement factor for uptake was 2. These results are not in agreement with the original meaning of the stress reduction function. The modification eliminates the inconsistencies by limiting transpiration to a maximum value based on the highest uncompensated uptake rate in the root zone. It does neither increase the mathematical complexity nor require any additional parameters.

  1. 3D transient electromagnetic simulation using a modified correspondence principle for wave and diffusion fields

    NASA Astrophysics Data System (ADS)

    Hu, Y.; Ji, Y.; Egbert, G. D.

    2015-12-01

    The fictitious time domain method (FTD), based on the correspondence principle for wave and diffusion fields, has been developed and used over the past few years primarily for marine electromagnetic (EM) modeling. Here we present results of our efforts to apply the FTD approach to land and airborne TEM problems which can reduce the computer time several orders of magnitude and preserve high accuracy. In contrast to the marine case, where sources are in the conductive sea water, we must model the EM fields in the air; to allow for topography air layers must be explicitly included in the computational domain. Furthermore, because sources for most TEM applications generally must be modeled as finite loops, it is useful to solve directly for the impulse response appropriate to the problem geometry, instead of the point-source Green functions typically used for marine problems. Our approach can be summarized as follows: (1) The EM diffusion equation is transformed to a fictitious wave equation. (2) The FTD wave equation is solved with an explicit finite difference time-stepping scheme, with CPML (Convolutional PML) boundary conditions for the whole computational domain including the air and earth , with FTD domain source corresponding to the actual transmitter geometry. Resistivity of the air layers is kept as low as possible, to compromise between efficiency (longer fictitious time step) and accuracy. We have generally found a host/air resistivity contrast of 10-3 is sufficient. (3)A "Modified" Fourier Transform (MFT) allow us recover system's impulse response from the fictitious time domain to the diffusion (frequency) domain. (4) The result is multiplied by the Fourier transformation (FT) of the real source current avoiding time consuming convolutions in the time domain. (5) The inverse FT is employed to get the final full waveform and full time response of the system in the time domain. In general, this method can be used to efficiently solve most time-domain EM

  2. On a modified Monte-Carlo method and variable soft sphere model for rarefied binary gas mixture flow simulation

    NASA Astrophysics Data System (ADS)

    Nourazar, S. S.; Jahangiri, P.; Aboutalebi, A.; Ganjaei, A. A.; Nourazar, M.; Khadem, J.

    2011-06-01

    The effect of new terms in the improved algorithm, the modified direct simulation Monte-Carlo (MDSMC) method, is investigated by simulating a rarefied binary gas mixture flow inside a rotating cylinder. Dalton law for the partial pressures contributed by each species of the binary gas mixture is incorporated into our simulation using the MDSMC method and the direct simulation Monte-Carlo (DSMC) method. Moreover, the effect of the exponent of the cosine of deflection angle (α) in the inter-molecular collision models, the variable soft sphere (VSS) and the variable hard sphere (VHS), is investigated in our simulation. The improvement of the results of simulation is pronounced using the MDSMC method when compared with the results of the DSMC method. The results of simulation using the VSS model show some improvements on the result of simulation for the mixture temperature at radial distances close to the cylinder wall where the temperature reaches the maximum value when compared with the results using the VHS model.

  3. Effects of modified soil water-heat physics on RegCM4 simulations of climate over the Tibetan Plateau

    NASA Astrophysics Data System (ADS)

    Wang, Xuejia; Pang, Guojin; Yang, Meixue; Wan, Guoning

    2016-06-01

    To optimize the description of land surface processes and improve climate simulations over the Tibetan Plateau (TP), a modified soil water-heat parameterization scheme (SWHPS) is implemented into the Community Land Model 3.5 (CLM3.5), which is coupled to the regional climate model 4 (RegCM4). This scheme includes Johansen's soil thermal conductivity scheme together with Niu's groundwater module. Two groups of climate simulations are then performed using the original RegCM4 and revised RegCM4 to analyze the effects of the revised SWHPS on regional climate simulations. The effect of the revised RegCM4 on simulated air temperature is relatively small (with mean biases changing by less than 0.1°C over the TP). There are overall improvements in the simulation of winter and summer air temperature but increased errors in the eastern TP. It has a significant effect on simulated precipitation. There is also a clear improvement in simulated annual and winter precipitation, particularly over the northern TP, including the Qilian Mountains and the source region of the Yellow River. There are, however, increased errors in precipitation simulation in parts of the southern TP. The precipitation difference between the two models is caused mainly by their convective precipitation difference, particularly in summer. Overall, the implementation of the new SWHPS into the RegCM4 has a significant effect not only on land surface variables but also on the overlying atmosphere through various physical interactions.

  4. Numerical Simulation of the Microtron Electron Beam Absorption by the Modified ABS-Plastic

    NASA Astrophysics Data System (ADS)

    Stuchebrov, S. G.; Miloichikova, I. A.; Melnikov, A. L.; Pereverzeva, M. A.

    2016-01-01

    Each specific task of the electron beam application imposes requirements for the beam profile and shape. One of the methods allows achieving high accuracy and low cost of the filters production is the 3D print method. The required properties of the electron beam interaction with the material can be achieved by using the modified plastic filaments. In this paper, the results of the model creation of the electron beams interaction with the ABS-plastic doped with different concentrations are presented. The depth dose distributions of the electron beam in the modified ABS-plastic are sown. The electron beam profiles and the electron beam distribution in the modified ABS-plastic are illustrated.

  5. Employing a Modified Diffuser Momentum Model to Simulate Ventilation of the Orion CEV (DRAFT)

    NASA Technical Reports Server (NTRS)

    Straus, John; Ball, Tyler; OHara, William; Barido, Richard

    2011-01-01

    Computational Fluid Dynamics (CFD) is used to model the flow field in the Orion CEV cabin. The CFD model employs a momentum model used to account for the effect of supply grilles on the supply flow. The momentum model is modified to account for non-uniform velocity profiles at the approach of the supply grille. The modified momentum model is validated against a detailed vane-resolved model before inclusion into the Orion CEV cabin model. Results for this comparison, as well as that of a single ventilation configuration are presented.

  6. Process simulation of modified dry grind ethanol plant with recycle of pretreated and enzymatically hydrolyzed distillers' grains.

    PubMed

    Kim, Youngmi; Mosier, Nathan; Ladisch, Michael R

    2008-08-01

    Distillers' grains (DG), a co-product of a dry grind ethanol process, is an excellent source of supplemental proteins in livestock feed. Studies have shown that, due to its high polymeric sugar contents and ease of hydrolysis, the distillers' grains have potential as an additional source of fermentable sugars for ethanol fermentation. The benefit of processing the distillers' grains to extract fermentable sugars lies in an increased ethanol yield without significant modification in the current dry grind technology. Three different potential configurations of process alternatives in which pretreated and hydrolyzed distillers' grains are recycled for an enhanced overall ethanol yield are proposed and discussed in this paper based on the liquid hot water (LHW) pretreatment of distillers' grains. Possible limitations of each proposed process are also discussed. This paper presents a compositional analysis of distillers' grains, as well as a simulation of the modified dry grind processes with recycle of distillers' grains. Simulated material balances for the modified dry grind processes are established based on the base case assumptions. These balances are compared to the conventional dry grind process in terms of ethanol yield, compositions of its co-products, and accumulation of fermentation inhibitors. Results show that 14% higher ethanol yield is achievable by processing and hydrolyzing the distillers' grains for additional fermentable sugars, as compared to the conventional dry grind process. Accumulation of fermentation by-products and inhibitory components in the proposed process is predicted to be 2-5 times higher than in the conventional dry grind process. The impact of fermentation inhibitors is reviewed and discussed. The final eDDGS (enhanced dried distillers' grains) from the modified processes has 30-40% greater protein content per mass than DDGS, and its potential as a value-added process is also analyzed. While the case studies used to illustrate the

  7. Low-dose photons modify liver response to simulated solar particle event protons.

    PubMed

    Gridley, Daila S; Coutrakon, George B; Rizvi, Asma; Bayeta, Erben J M; Luo-Owen, Xian; Makinde, Adeola Y; Baqai, Farnaz; Koss, Peter; Slater, James M; Pecaut, Michael J

    2008-03-01

    The health consequences of exposure to low-dose radiation combined with a solar particle event during space travel remain unresolved. The goal of this study was to determine whether protracted radiation exposure alters gene expression and oxidative burst capacity in the liver, an organ vital in many biological processes. C57BL/6 mice were whole-body irradiated with 2 Gy simulated solar particle event (SPE) protons over 36 h, both with and without pre-exposure to low-dose/low-dose-rate photons ((57)Co, 0.049 Gy total at 0.024 cGy/h). Livers were excised immediately after irradiation (day 0) or on day 21 thereafter for analysis of 84 oxidative stress-related genes using RT-PCR; genes up or down-regulated by more than twofold were noted. On day 0, genes with increased expression were: photons, none; simulated SPE, Id1; photons + simulated SPE, Bax, Id1, Snrp70. Down-regulated genes at this same time were: photons, Igfbp1; simulated SPE, Arnt2, Igfbp1, Il6, Lct, Mybl2, Ptx3. By day 21, a much greater effect was noted than on day 0. Exposure to photons + simulated SPE up-regulated completely different genes than those up-regulated after either photons or the simulated SPE alone (photons, Cstb; simulated SPE, Dctn2, Khsrp, Man2b1, Snrp70; photons + simulated SPE, Casp1, Col1a1, Hspcb, Il6st, Rpl28, Spnb2). There were many down-regulated genes in all irradiated groups on day 21 (photons, 13; simulated SPE, 16; photons + simulated SPE, 16), with very little overlap among groups. Oxygen radical production by liver phagocytes was significantly enhanced by photons on day 21. The results demonstrate that whole-body irradiation with low-dose-rate photons, as well as time after exposure, had a great impact on liver response to a simulated solar particle event. PMID:18302490

  8. Simulating Winter Wheat Development Response to Temperature: Modifying Molo's Exponential Sine Equation

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Predicting crop developmental events is fundamental to simulation models and crop management decisions. Many approaches to predict developmental events have been developed, however, most only simulate the mean time for reaching a developmental event. An exponential sine equation developed by Malo (2...

  9. Rationalizing the effects of modified electrostatic interactions in computer simulations: The dielectric self-consistent field method

    NASA Astrophysics Data System (ADS)

    Boresch, Stefan; Steinhauser, Othmar

    1999-11-01

    The dielectric self-consistent field method, a novel tool to study solvated systems based on continuum electrostatics, is introduced. It permits the qualitative and even semiquantitative calculation of orientational correlation functions, i.e., it gives insights into the orientational structure of a solute-solvent system. Further, modified Coulomb potentials and periodic boundary conditions can easily be integrated. One possible application is rapid, yet detailed methodological studies of the effects resulting from the various modified electrostatic interactions that are used regularly in computer simulations with explicit solvent molecules. As an example, we report the distance dependent Kirkwood g-factor and ion-dipole correlation functions of a solvated glycine zwitterion obtained with a simple cutoff, a shifted potential, two reaction field techniques, and Ewald summation. For the reaction fields and Ewald summation, conducting and adjusted dielectric boundary conditions are compared.

  10. A statistical simulation model for field testing of non-target organisms in environmental risk assessment of genetically modified plants

    PubMed Central

    Goedhart, Paul W; van der Voet, Hilko; Baldacchino, Ferdinando; Arpaia, Salvatore

    2014-01-01

    Genetic modification of plants may result in unintended effects causing potentially adverse effects on the environment. A comparative safety assessment is therefore required by authorities, such as the European Food Safety Authority, in which the genetically modified plant is compared with its conventional counterpart. Part of the environmental risk assessment is a comparative field experiment in which the effect on non-target organisms is compared. Statistical analysis of such trials come in two flavors: difference testing and equivalence testing. It is important to know the statistical properties of these, for example, the power to detect environmental change of a given magnitude, before the start of an experiment. Such prospective power analysis can best be studied by means of a statistical simulation model. This paper describes a general framework for simulating data typically encountered in environmental risk assessment of genetically modified plants. The simulation model, available as Supplementary Material, can be used to generate count data having different statistical distributions possibly with excess-zeros. In addition the model employs completely randomized or randomized block experiments, can be used to simulate single or multiple trials across environments, enables genotype by environment interaction by adding random variety effects, and finally includes repeated measures in time following a constant, linear or quadratic pattern in time possibly with some form of autocorrelation. The model also allows to add a set of reference varieties to the GM plants and its comparator to assess the natural variation which can then be used to set limits of concern for equivalence testing. The different count distributions are described in some detail and some examples of how to use the simulation model to study various aspects, including a prospective power analysis, are provided. PMID:24834325

  11. Monte Carlo simulation of inverse geometry x-ray fluoroscopy using a modified MC-GPU framework

    NASA Astrophysics Data System (ADS)

    Dunkerley, David A. P.; Tomkowiak, Michael T.; Slagowski, Jordan M.; McCabe, Bradley P.; Funk, Tobias; Speidel, Michael A.

    2015-03-01

    Scanning-Beam Digital X-ray (SBDX) is a technology for low-dose fluoroscopy that employs inverse geometry x-ray beam scanning. To assist with rapid modeling of inverse geometry x-ray systems, we have developed a Monte Carlo (MC) simulation tool based on the MC-GPU framework. MC-GPU version 1.3 was modified to implement a 2D array of focal spot positions on a plane, with individually adjustable x-ray outputs, each producing a narrow x-ray beam directed toward a stationary photon-counting detector array. Geometric accuracy and blurring behavior in tomosynthesis reconstructions were evaluated from simulated images of a 3D arrangement of spheres. The artifact spread function from simulation agreed with experiment to within 1.6% (rRMSD). Detected x-ray scatter fraction was simulated for two SBDX detector geometries and compared to experiments. For the current SBDX prototype (10.6 cm wide by 5.3 cm tall detector), x-ray scatter fraction measured 2.8-6.4% (18.6-31.5 cm acrylic, 100 kV), versus 2.2-5.0% in MC simulation. Experimental trends in scatter versus detector size and phantom thickness were observed in simulation. For dose evaluation, an anthropomorphic phantom was imaged using regular and regional adaptive exposure (RAE) scanning. The reduction in kerma-area-product resulting from RAE scanning was 45% in radiochromic film measurements, versus 46% in simulation. The integral kerma calculated from TLD measurement points within the phantom was 57% lower when using RAE, versus 61% lower in simulation. This MC tool may be used to estimate tomographic blur, detected scatter, and dose distributions when developing inverse geometry x-ray systems.

  12. Monte Carlo simulation of inverse geometry x-ray fluoroscopy using a modified MC-GPU framework

    PubMed Central

    Dunkerley, David A. P.; Tomkowiak, Michael T.; Slagowski, Jordan M.; McCabe, Bradley P.; Funk, Tobias; Speidel, Michael A.

    2015-01-01

    Scanning-Beam Digital X-ray (SBDX) is a technology for low-dose fluoroscopy that employs inverse geometry x-ray beam scanning. To assist with rapid modeling of inverse geometry x-ray systems, we have developed a Monte Carlo (MC) simulation tool based on the MC-GPU framework. MC-GPU version 1.3 was modified to implement a 2D array of focal spot positions on a plane, with individually adjustable x-ray outputs, each producing a narrow x-ray beam directed toward a stationary photon-counting detector array. Geometric accuracy and blurring behavior in tomosynthesis reconstructions were evaluated from simulated images of a 3D arrangement of spheres. The artifact spread function from simulation agreed with experiment to within 1.6% (rRMSD). Detected x-ray scatter fraction was simulated for two SBDX detector geometries and compared to experiments. For the current SBDX prototype (10.6 cm wide by 5.3 cm tall detector), x-ray scatter fraction measured 2.8–6.4% (18.6–31.5 cm acrylic, 100 kV), versus 2.1–4.5% in MC simulation. Experimental trends in scatter versus detector size and phantom thickness were observed in simulation. For dose evaluation, an anthropomorphic phantom was imaged using regular and regional adaptive exposure (RAE) scanning. The reduction in kerma-area-product resulting from RAE scanning was 45% in radiochromic film measurements, versus 46% in simulation. The integral kerma calculated from TLD measurement points within the phantom was 57% lower when using RAE, versus 61% lower in simulation. This MC tool may be used to estimate tomographic blur, detected scatter, and dose distributions when developing inverse geometry x-ray systems. PMID:26113765

  13. Optical simulation for imaging reconnaissance and intelligence sensors OSIRIS: High fidelity sensor simulation test bed; Modified user`s manual

    SciTech Connect

    Abernathy, M.F.; Puccetti, M.G.

    1988-01-04

    The OSIRIS program is an imaging optical simulation program which has been developed to predict the output of space-borne sensor systems. The simulation is radiometrically precise and includes highly realistic laser, atmosphere, and earth background models, as well as detailed models of optical components. This system was developed by Rockwell Power Services for the Los Alamos National Laboratory. It is based upon the LARC (Los Alamos Radiometry Code, also by Rockwell), and uses a similar command structure and 3d coordinate system as LARC. At present OSIRIS runs on the Cray I computer under the CTSS operating s stem, and is stored in the OSIRIS root directory on LANL CTSS mass storage.

  14. Reaction-Diffusion Model Simulations relevant to Modified Taylor-Couette Flow in Systems of Varying Length

    NASA Astrophysics Data System (ADS)

    Halmstad, Andrew; Olsen, Thomas; Wiener, Richard

    2006-11-01

    Previously, we have observed a period-doubling cascade to chaos in Modified Taylor-Couette Flow with Hourglass Geometry. Such behavior had been predicted by The Reaction-Diffusion model simulations. The chaotic formation of Taylor-Vortex pair formation was restricted to a very narrow band about the waist of the hourglass. It was suggested that with increasing lengths of systems, the chaotic region would expand. We present a battery of simulations to determine the variation of the size of the chaotic region with length, seeking the transition to spatio- temporal chaos. Richard J. Wiener et al, Phys. Rev. E 55, 5489 (1997). H. Riecke and H.-G. Paap, Europhys. Lett. 14, 1235 (1991).

  15. Effects of Simulated Microstructure on the Creep Rupture of the Modified 9Cr-1Mo Steel

    NASA Astrophysics Data System (ADS)

    Hsiao, T. H.; Chen, T. C.; Jeng, S. L.; Chung, T. J.; Tsay, L. W.

    2016-08-01

    Microstructures of the heat-affected zone (HAZ) of a Gr. 91 steel weld were simulated to evaluate their effects on the creep life of the weld at elevated temperatures. The Ac1 and Ac3 temperatures of the Gr. 91 steel were determined by a dilatometer to be at 867 and 907 °C, respectively. An infrared heating system was employed to heat the samples to 860 (STOT), 900 (ICHAZ) and 940 °C (FGHAZ) for 1 min, followed by cooling to room temperature. The simulated specimens were then subjected to conventional post-weld heat treatment (PWHT) at 750 °C/2 h. After the PWHT, the tempered ICHAZ specimen had a shortest creep life among the specimens tested at 650 °C/60 MPa. Moreover, the simulated specimen heated to 860 °C (STOT) was more likely to fracture at 615 °C/80 MPa than others.

  16. An efficient modified Gabriel method for triangulating complex fractured media for multiphase flow simulations

    NASA Astrophysics Data System (ADS)

    Mustapha, Hussein; Rouxel-Labbé, Mael; Abbas, Hicham

    2013-10-01

    Fractured reservoirs and aquifers are complex domains where discrete fractures are internal constraining boundaries. The Delaunay triangulation of a fractured medium generally does not conform to the fracture boundaries and recovering the fracture elements may violate the Delaunay empty-circle (2D) criterion, which may lead to a low-quality triangulation. This paper presents a new approach based on the combined Gabriel and Delaunay methods. A modified Gabriel condition of edge-empty-circle is introduced. In a first stage, the fracture edges violating the modified Gabriel criterion are released and then followed by a Delaunay triangulation with the rest of the fracture constraints. The released fracture edges are approximated by the edges of the Delaunay triangles in a postprocessing stage. The final representation of the fractures might be slightly different, but a very accurate solution is always maintained. The method has the capability to generate fine grids and to offer an accurate and good-quality grid. Numerical examples are presented to assess the efficiency of the proposed method.

  17. Mercury adsorption of modified mulberry twig chars in a simulated flue gas.

    PubMed

    Shu, Tong; Lu, Ping; He, Nan

    2013-05-01

    Mulberry twig chars were prepared by pyrolysis, steam activation and impregnation with H2O2, ZnCl2 and NaCl. Textural characteristics and surface functional groups were performed using nitrogen adsorption and FTIR, respectively. Mercury adsorption of different modified MT chars was investigated in a quartz fixed-bed absorber. The results indicated that steam activation and H2O2-impregnation can improve pore structure significantly and H2O2-impregnation and chloride-impregnation promote surface functional groups. However, chloride-impregnation has adverse effect on pore structure. Mercury adsorption capacities of impregnated MT chars with 10% or 30% H2O2 are 2.02 and 1.77 times of steam activated MT char, respectively. Mercury adsorption capacity of ZnCl2-impregnated MT char increase with increasing ZnCl2 content and is better than that of NaCl-impregnated MT char at the same chloride content. The modified MT char (MT873-A-Z5) prepared by steam activation following impregnation with 5% ZnCl2 exhibits a higher mercury adsorption capacity (29.55 μg g(-1)) than any other MT chars. PMID:23567680

  18. A Simulation To Determine the Effect of Modifying Local Revenue Capacity.

    ERIC Educational Resources Information Center

    House, Jess E.; And Others

    Because the amount of state-equalization aid received by Ohio school districts is inevitably related to district wealth, the measure of district ability is a concern. This paper presents findings of a study that used computer simulation to examine the effect of proposed modifications to district-revenue capacity on the equity of Ohio…

  19. Improved fast-rotating black hole evolution simulations with modified Baumgarte-Shapiro-Shibata-Nakamura formulation

    NASA Astrophysics Data System (ADS)

    Yo, Hwei-Jang; Cao, Zhoujian; Lin, Chun-Yu; Pan, Hsing-Po

    2015-07-01

    Different formulations of Einstein's equations used in numerical relativity can affect not only the stability but also the accuracy of numerical simulations. In the original Baumgarte-Shapiro-Shibata-Nakamura (BSSN) formulation, the loss of the angular momentum, J , is non-negligible in highly spinning single black hole evolutions. This loss also appears, usually right after the merger, in highly spinning binary black hole simulations, The loss of J may be attributed to some unclear numerical dissipation. Reducing unphysical dissipation is expected to result in more stable and accurate evolutions. In the previous work [H.-J. Yo et al., Phys. Rev. D 86, 064027 (2012).] we proposed several modifications which are able to prevent black hole evolutions from the unphysical dissipation, and the resulting simulations are more stable than in the traditional BSSN formulation. Specifically, these three modifications (M1, M2, and M3) enhance the effects of stability, hyperbolicity, and dissipation of the formulation. We experiment further in this work with these modifications, and demonstrate that these modifications improve the accuracy and also effectively suppress the loss of J , particularly in the black hole simulations with an initially large ratio of J and a square of the ADM mass.

  20. Analytical simulation of water system capacity reliability, 1. Modified frequency-duration analysis

    NASA Astrophysics Data System (ADS)

    Hobbs, Benjamin F.; Beim, Gina K.

    1988-09-01

    The problem addressed is the computation of the unavailability and expected unserved demand of a water supply system having random demand, finished water storage, and unreliable capacity components. Examples of such components include pumps, treatment plants, and aqueducts. Modified frequency-duration analysis estimates these reliability statistics by, first, calculating how often demand exceeds available capacity and, second, comparing the amount of water in storage with how long such capacity deficits last. This approach builds upon frequency-duration methods developed by the power industry for analyzing generation capacity deficits. Three versions of the frequency-duration approach are presented. Two yield bounds to system unavailability and unserved demand and the third gives an estimate of their true values between those bounds.

  1. Generation and Computerized Simulation of Meshing and Contact of Modified Involute Helical Gears

    NASA Technical Reports Server (NTRS)

    Litvin, Faydor L.; Chen, Ningxin; Lu, Jian

    1995-01-01

    The design and generation of modified involute helical gears that have a localized and stable bearing contact, and reduced noise and vibration characteristics are described. The localization of the bearing contact is achieved by the mismatch of the two generating surfaces that are used for generation of the pinion and the gear. The reduction of noise and vibration will be achieved by application of a parabolic function of transmission errors that is able to absorb the almost linear function of transmission errors caused by gear misalignment. The meshing and contact of misaligned gear drives can be analyzed by application of computer programs that have been developed. The computations confirmed the effectiveness of the proposed modification of the gear geometry. A numerical example that illustrates the developed theory is provided.

  2. A generalized force-modified potential energy surface for mechanochemical simulations

    SciTech Connect

    Subramanian, Gopinath; Mathew, Nithin; Leiding, Jeff

    2015-10-07

    We describe the modifications that a spatially varying external load produces on a Born-Oppenheimer potential energy surface (PES) by calculating static quantities of interest. The effects of the external loads are exemplified using electronic structure calculations (at the HF/6-31G{sup ∗∗} level) of two different molecules: ethane and hexahydro-1,3,5-trinitro-s-triazine (RDX). The calculated transition states and Hessian matrices of stationary points show that spatially varying external loads shift the stationary points and modify the curvature of the PES, thereby affecting the harmonic transition rates by altering both the energy barrier as well as the prefactor. The harmonic spectra of both molecules are blueshifted with increasing compressive “pressure.” Some stationary points on the RDX-PES disappear under application of the external load, indicating the merging of an energy minimum with a saddle point.

  3. A generalized force-modified potential energy surface (G-FMPES) for mechanochemical simulations

    DOE PAGESBeta

    Subramanian, Gopinath; Mathew, Nithin; Leiding, Jeffery A.

    2015-10-05

    We describe the modifications that a spatially varying external load produces on a Born-Oppenheimer potential energy surface (PES) by calculating static quantities of interest. The effects of the external loads are exemplified using electronic structure calculations (at the HF/6-31G** level) of two different molecules: ethane and hexahydro-1,3,5-trinitro-s-triazine (RDX). The calculated transition states and The Hessian matrices of stationary points show that spatially varying external loads shift the stationary points and modify the curvature of the PES, thereby affecting the harmonic transition rates by altering both the energy barrier as well as the prefactor. The harmonic spectra of both molecules aremore » blue-shifted with increasing compressive “pressure.” Some stationary points on the RDX-PES disappear under application of the external load, indicating the merging of an energy minimum with a saddle point.« less

  4. A generalized force-modified potential energy surface (G-FMPES) for mechanochemical simulations

    SciTech Connect

    Subramanian, Gopinath; Mathew, Nithin; Leiding, Jeffery A.

    2015-10-05

    We describe the modifications that a spatially varying external load produces on a Born-Oppenheimer potential energy surface (PES) by calculating static quantities of interest. The effects of the external loads are exemplified using electronic structure calculations (at the HF/6-31G** level) of two different molecules: ethane and hexahydro-1,3,5-trinitro-s-triazine (RDX). The calculated transition states and The Hessian matrices of stationary points show that spatially varying external loads shift the stationary points and modify the curvature of the PES, thereby affecting the harmonic transition rates by altering both the energy barrier as well as the prefactor. The harmonic spectra of both molecules are blue-shifted with increasing compressive “pressure.” Some stationary points on the RDX-PES disappear under application of the external load, indicating the merging of an energy minimum with a saddle point.

  5. Measurements of thermal and healing properties of nanoclay modified asphalt binders using molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Baker, Dustin; Hawa, Takumi; Hossain, Zahid; Saha, Mrinal; Zaman, Musharraf

    2014-03-01

    A seven component molecular dynamics model has been developed to represent asphalt binder. The model has been developed to include the four major classes of molecules found in asphalt binders. The seven asphalt binder molecules were assembled with the Optimized Potentials for Liquid Simulations force field (OPLS) and the Large-scale atomic/molecular massively parallel simulator (LAMMPS) was used to carry out all simulations. Diffusion and density values were determined to validate individual molecules; all values were within acceptable range. Diffusion values were also determined for each molecule while present in the asphalt binder mixture. Density of the asphalt binder was determined to compare to experimental results. Values appear to follow the same trend as seen in experimental results and were closer to experimental results than other asphalt binder models. A glass transition temperature of 263.59K was determined using the density results at nineteen temperatures and was found to be in an acceptable range. A nano-clay model has also been developed using Clay force field and combined with the asphalt binder model. Also, we have investigated how the nano-clay impacts thermal and healing properties of the binder.

  6. Initial conditions for cosmological N-body simulations of the scalar sector of theories of Newtonian, Relativistic and Modified Gravity

    NASA Astrophysics Data System (ADS)

    Valkenburg, Wessel; Hu, Bin

    2015-09-01

    We present a description for setting initial particle displacements and field values for simulations of arbitrary metric theories of gravity, for perfect and imperfect fluids with arbitrary characteristics. We extend the Zel'dovich Approximation to nontrivial theories of gravity, and show how scale dependence implies curved particle paths, even in the entirely linear regime of perturbations. For a viable choice of Effective Field Theory of Modified Gravity, initial conditions set at high redshifts are affected at the level of up to 5% at Mpc scales, which exemplifies the importance of going beyond Λ-Cold Dark Matter initial conditions for modifications of gravity outside of the quasi-static approximation. In addition, we show initial conditions for a simulation where a scalar modification of gravity is modelled in a Lagrangian particle-like description. Our description paves the way for simulations and mock galaxy catalogs under theories of gravity beyond the standard model, crucial for progress towards precision tests of gravity and cosmology.

  7. Reconciling simulated melting and ground-state properties of metals with a modified embedded-atom method potential

    NASA Astrophysics Data System (ADS)

    Sushko, G. B.; Verkhovtsev, A. V.; Kexel, Ch; Korol, A. V.; Schramm, S.; Solov'yov, A. V.

    2016-04-01

    We propose a modification of the embedded-atom method-type potential aiming at reconciling simulated melting and ground-state properties of metals by means of classical molecular dynamics. Considering titanium, magnesium, gold, and platinum as case studies, we demonstrate that simulations performed with the modified force field yield quantitatively correctly both the melting temperature of the metals and their ground-state properties. It is shown that the accounting for the long-range interatomic interactions noticeably affects the melting point assessment. The introduced modification weakens the interaction at interatomic distances exceeding the equilibrium one by a characteristic vibration amplitude defined by the Lindemann criterion, thus allowing for the correct simulation of melting, while keeping its behavior in the vicinity of the ground state minimum. The modification of the many-body potential has a general nature and can be applicable to metals with different characteristics of the electron structure as well as for many different molecular and solid state systems experiencing phase transitions.

  8. Simulation of Ion Motion in FAIMS through Combined Use of SIMION and Modified SDS

    SciTech Connect

    Prasad, Satendra; Tang, Keqi; Manura, David; Papanastasiou, Dimitris; Smith, Richard D.

    2009-11-01

    Over the years, the use of Field Asymmetric Ion Mobility Spectrometry (FAIMS) has grown with applications spanning from explosives detection to separation of complex biological mixtures. Although, the principles of ion separation in FAIMS is understood and comprehensively characterized, little effort has been made in developing commercially available computational tools that can simulate ion motion in FAIMS. Such a tool could be of great value for refining theory, optimizing the performance of the instrument for specific applications, and in modeling the fringe-fields caused by rf decay at the entrance and exit of FAIMS which can significantly affect ion transmission. An algorithm using SIMIONTM as its core structure was developed in this study to realistically compute ion trajectory at different ratios of electric field to buffer gas number density (E/N). The E/N can vary from a few Td to ~80 Td in FAIMS as created by an asymmetric square waveform. The Statistical Diffusion Simulation (SDS) model was further incorporated in the algorithm to simulate the ion diffusion in the FAIMS gap. The algorithm was validated using a FAIMS analyzer model similar to the Sionex Corporation model SVAC in terms of its dimensions and geometry. Hydroxyproline and Leucine ions with similar reduced mobility Ko (2.17 and 2.18 cm2.V-1.s-1, respectively) were used as model ions to test the new algorithm and demonstrate the effects of gas flow and waveform (voltage pulse amplitude and frequency) on peak shape and ion current transmission. Simulation results from three ion types: O2-(H2O)3, (A type), (C3H6O)2H+ (B type), and (C12H24O)2H+ (C type) were then compared with the experimental data (available in the literature). The SIMION-SDS-Field Dependent Mobility Calculation (FDMC) algorithm provided good agreement with experimental measurements of the ion peak position in FAIMS compensation voltage (CV) spectrum, peak width, and the ion transmission over a broad range of E/N.

  9. Simulation of heat transfer and convection during sapphire crystal growth in a modified heat exchanger method

    NASA Astrophysics Data System (ADS)

    Zhang, Nan; Park, Hyun Gyoon; Derby, Jeffrey J.

    2013-03-01

    Quasi-steady-state (QSS) and transient models, developed using the CrysMAS code, are employed to study the effects of transport mechanisms and cold finger design on the temperature distribution, melt flow field, and melt-crystal interface shape during the crystal growth of sapphire by a small-scale, modified heat exchanger method (HEM). QSS computations show the importance and effects of various heat transfer mechanisms in the crystal and melt, including conduction, internal radiation, and melt convection driven by buoyant and Marangoni forces. The design of the cold finger is demonstrated to have significant effects on growth states. Notably, transient computations on an idealized heat transfer model, supplemented with QSS calculations of a model with rigorous heat transfer representation, show that non-uniform growth conditions arise under uniform cooling of the system via a linear decrease in furnace set points. We suggest that more uniform HEM growth conditions may be achieved by using non-linear cool-down strategies.

  10. Mechanisms of CPB Modified Zeolite on Mercury Adsorption in Simulated Wastewater.

    PubMed

    Liu, Jiang; Huang, Hui; Huang, Rong; Zhang, Jinzhong; Hao, Shuoshuo; Shen, Yuanyuan; Chen, Hong

    2016-06-01

    A systematic study was carried out to analyze the effects of mercury(II) adsorption by surface modified zeolite (SMZ) and adsorption mechanism. Cetylpyridinium bromide (CPB) was used to prepare SMZ. The characterization methods by means of powder X-ray diffraction (XRD), Fourier transform infrared (FT-IR), scanning electron microscope (SEM) showed that both the surface and internal zeolite were covered with CPB molecules, but the main binding sites were surface. Results showed that the organic carbon and cation exchange capacity of the SMZ were 7.76 times and 4.22 times higher than those of natural zeolite (NZ), respectively. Zeta potentials before and after modification were measured at -7.80 mV and -30.27 mV, respectively. Moreover, the saturation adsorptive capacity of SMZ was 16.35 times higher than NZ in mercury-containing wastewater. The possible mechanisms of mercury elimination were surface adsorption, hydrophobic interaction, ion exchange, electricity neutralization. The adsorption process was affected little by competitive ions. PMID:26811296

  11. Simulation Of Wave Function And Probability Density Of Modified Poschl Teller Potential Derived Using Supersymmetric Quantum Mechanics

    SciTech Connect

    Angraini, Lily Maysari; Suparmi,; Variani, Viska Inda

    2010-12-23

    SUSY quantum mechanics can be applied to solve Schrodinger equation for high dimensional system that can be reduced into one dimensional system and represented in lowering and raising operators. Lowering and raising operators can be obtained using relationship between original Hamiltonian equation and the (super) potential equation. In this paper SUSY quantum mechanics is used as a method to obtain the wave function and the energy level of the Modified Poschl Teller potential. The graph of wave function equation and probability density is simulated by using Delphi 7.0 programming language. Finally, the expectation value of quantum mechanics operator could be calculated analytically using integral form or probability density graph resulted by the programming.

  12. Simulation Of Wave Function And Probability Density Of Modified Poschl Teller Potential Derived Using Supersymmetric Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Angraini, Lily Maysari; Suparmi, Variani, Viska Inda

    2010-12-01

    SUSY quantum mechanics can be applied to solve Schrodinger equation for high dimensional system that can be reduced into one dimensional system and represented in lowering and raising operators. Lowering and raising operators can be obtained using relationship between original Hamiltonian equation and the (super) potential equation. In this paper SUSY quantum mechanics is used as a method to obtain the wave function and the energy level of the Modified Poschl Teller potential. The graph of wave function equation and probability density is simulated by using Delphi 7.0 programming language. Finally, the expectation value of quantum mechanics operator could be calculated analytically using integral form or probability density graph resulted by the programming.

  13. Finger milling-cutter CNC generating hypoid pinion tooth surfaces based on modified-roll method and machining simulation

    NASA Astrophysics Data System (ADS)

    Li, Genggeng; Deng, Xiaozhong; Wei, Bingyang; Lei, Baozhen

    2011-05-01

    The two coordinate systems of cradle-type hypoid generator and free-form CNC machine tool by application disc milling-cutter to generate hypoid pinion tooth surfaces based on the modified-roll method were set up, respectively, and transformation principle and method for machine-tool settings between the two coordinate systems was studied. It was presented that finger milling-cutter was mounted on imagined disc milling-cutter and its motion was controlled directly by CNC shafts to replace disc milling-cutter blades effective cutting motion. Finger milling-cutter generation accomplished by ordered circular interpolation was determined, and interpolation center, starting and ending were worked out. Finally, a hypoid pinion was virtually machined by using CNC machining simulation software VERICUT.

  14. Finger milling-cutter CNC generating hypoid pinion tooth surfaces based on modified-roll method and machining simulation

    NASA Astrophysics Data System (ADS)

    Li, Genggeng; Deng, Xiaozhong; Wei, Bingyang; Lei, Baozhen

    2010-12-01

    The two coordinate systems of cradle-type hypoid generator and free-form CNC machine tool by application disc milling-cutter to generate hypoid pinion tooth surfaces based on the modified-roll method were set up, respectively, and transformation principle and method for machine-tool settings between the two coordinate systems was studied. It was presented that finger milling-cutter was mounted on imagined disc milling-cutter and its motion was controlled directly by CNC shafts to replace disc milling-cutter blades effective cutting motion. Finger milling-cutter generation accomplished by ordered circular interpolation was determined, and interpolation center, starting and ending were worked out. Finally, a hypoid pinion was virtually machined by using CNC machining simulation software VERICUT.

  15. Energetics and efficiency analysis of a cobaloxime-modified semiconductor under simulated air mass 1.5 illumination.

    PubMed

    Krawicz, Alexandra; Cedeno, Diana; Moore, Gary F

    2014-08-14

    We report on the energetics and efficiency of a p-type (100) gallium phosphide (GaP) semiconductor functionalized with molecular hydrogen production catalysts via polymer grafting. The catalysts belong to the cobaloxime class of compounds that have recently shown promise in electrocatalysis and solar-to-fuel applications. Attachment of the complex to a semiconductor surface allows direct photoelectrochemical (PEC) measurements of performance. Under simulated air mass 1.5 illumination, the catalyst-modified photocathode yields a 0.92 mA cm(-2) current density when operating at the equilibrium potential for the hydrogen production half reaction. The open circuit photovoltage (VOC) is 0.72 V vs. a reversible hydrogen electrode (RHE) and the fill factor (FF) is 0.33 (a 258% increase compared to polymer-modified electrodes, without cobaloxime treatment). The external quantum efficiency (EQE), measured under a reverse bias of +0.17 vs. RHE, shows a maximum of 67% under 310 nm illumination. Product analysis of the head-space gas yields a lower limit on the Faradaic efficiency of 88%. In addition, the near linear photoresponse of the current density upon increasing illumination indicates that photocarrier transport to the interface can limit performance. These results give insights into the design of improved photocatalytic constructs with additional performance gains. PMID:24619031

  16. Brain without mind: Computer simulation of neural networks with modifiable neuronal interactions

    NASA Astrophysics Data System (ADS)

    Clark, John W.; Rafelski, Johann; Winston, Jeffrey V.

    1985-07-01

    Aspects of brain function are examined in terms of a nonlinear dynamical system of highly interconnected neuron-like binary decision elements. The model neurons operate synchronously in discrete time, according to deterministic or probabilistic equations of motion. Plasticity of the nervous system, which underlies such cognitive collective phenomena as adaptive development, learning, and memory, is represented by temporal modification of interneuronal connection strengths depending on momentary or recent neural activity. A formal basis is presented for the construction of local plasticity algorithms, or connection-modification routines, spanning a large class. To build an intuitive understanding of the behavior of discrete-time network models, extensive computer simulations have been carried out (a) for nets with fixed, quasirandom connectivity and (b) for nets with connections that evolve under one or another choice of plasticity algorithm. From the former experiments, insights are gained concerning the spontaneous emergence of order in the form of cyclic modes of neuronal activity. In the course of the latter experiments, a simple plasticity routine (“brainwashing,” or “anti-learning”) was identified which, applied to nets with initially quasirandom connectivity, creates model networks which provide more felicitous starting points for computer experiments on the engramming of content-addressable memories and on learning more generally. The potential relevance of this algorithm to developmental neurobiology and to sleep states is discussed. The model considered is at the same time a synthesis of earlier synchronous neural-network models and an elaboration upon them; accordingly, the present article offers both a focused review of the dynamical properties of such systems and a selection of new findings derived from computer simulation.

  17. Simulations of Cyclic Voltammetry for Electric Double Layers in Asymmetric Electrolytes: A Generalized Modified Poisson-Nernst-Planck Model

    SciTech Connect

    Wang, Hainan; Thiele, Alexander; Pilon, Laurent

    2013-11-15

    This paper presents a generalized modified Poisson–Nernst–Planck (MPNP) model derived from first principles based on excess chemical potential and Langmuir activity coefficient to simulate electric double-layer dynamics in asymmetric electrolytes. The model accounts simultaneously for (1) asymmetric electrolytes with (2) multiple ion species, (3) finite ion sizes, and (4) Stern and diffuse layers along with Ohmic potential drop in the electrode. It was used to simulate cyclic voltammetry (CV) measurements for binary asymmetric electrolytes. The results demonstrated that the current density increased significantly with decreasing ion diameter and/or increasing valency |zi| of either ion species. By contrast, the ion diffusion coefficients affected the CV curves and capacitance only at large scan rates. Dimensional analysis was also performed, and 11 dimensionless numbers were identified to govern the CV measurements of the electric double layer in binary asymmetric electrolytes between two identical planar electrodes of finite thickness. A self-similar behavior was identified for the electric double-layer integral capacitance estimated from CV measurement simulations. Two regimes were identified by comparing the half cycle period τCV and the “RC time scale” τRC corresponding to the characteristic time of ions’ electrodiffusion. For τRC ← τCV, quasi-equilibrium conditions prevailed and the capacitance was diffusion-independent while for τRC → τCV, the capacitance was diffusion-limited. The effect of the electrode was captured by the dimensionless electrode electrical conductivity representing the ratio of characteristic times associated with charge transport in the electrolyte and that in the electrode. The model developed here will be useful for simulating and designing various practical electrochemical, colloidal, and biological systems for a wide range of applications.

  18. Improvement of hydrologic simulations in CLM4 by modified soil properties

    NASA Astrophysics Data System (ADS)

    Du, E.; Di Vittorio, A. V.; Collins, W.

    2014-12-01

    Runoff and soil moisture biases were found by comparing fully coupled CCSM4 simulations and observations. The CLM underestimated runoff in the areas where soils have high clay content, but overestimated in the areas covered by volcanic ash soils (i.e. Andisols). Clayey soils tend to exhibit aggregation structure that prone to form macropores. Macropores enable water to flow through unsaturated soil more rapidly than it would in a soil matrix defined by Darcy's law. The existence of macropores increases effective hydraulic conductivity, thus decreases water content in the surface soils. Without this mechanism, CLM4 may overestimate evapotranspiration and in turn underestimate runoff by retaining too much plant available water. We hypothesize that lack of macropore flow mechanism is partially responsible for the underestimation and insufficient soil porosity representation is associated with overestimation. Andisols are soils formed in volcanic ash with very high porosity (often >0.60 cm3 cm-3) and water holding capacity. The mineral soil porosity is defined by sand content in CLM and is much lower than it would have been for Andisols. CLM may retain insufficient plant available water and underestimate evapotranspiration therefore partitioning too much to runoff. We propose more detailed soil maps in the CLM to improve the representations of soil physical properties that are critical in the terrestrial water modeling.

  19. MLNSC instrument design and simulation package, task order 57 (modified). Final report, September 30, 1997

    SciTech Connect

    Seeger, P.A.

    1997-10-03

    The objectives of this task as described in Statement of Work have been met and the documents required as Deliverables have been prepared and submitted to the requester. Specifically, a document titled ``The MCLIB Library: Monte Carlo Simulation of Neutron Scattering Instruments,`` revised September 23, 1997, includes documentation of new standards, code revisions and additions, and some improved efficiency due to improved optimization strategies. The procedures for user implementation of new optical devices, and information on using the package and reading and viewing the output have also been included. Second, a new document entitled ``MCLIB Element Definitions and Help`` was written and revised through the duration of the task, to supply the needed input to group CIC-15 for the purpose of integrating the MCLIB package with a web-based user interface. Finally, an application of the package was presented and a (successful) demonstration of the new user interface was given at a workshop at Argonne National Laboratory, August 24--26, 1997, as described in the modification to the Statement of Work.

  20. Speech intelligibility and speech quality of modified loudspeaker announcements examined in a simulated aircraft cabin.

    PubMed

    Pennig, Sibylle; Quehl, Julia; Wittkowski, Martin

    2014-01-01

    Acoustic modifications of loudspeaker announcements were investigated in a simulated aircraft cabin to improve passengers' speech intelligibility and quality of communication in this specific setting. Four experiments with 278 participants in total were conducted in an acoustic laboratory using a standardised speech test and subjective rating scales. In experiments 1 and 2 the sound pressure level (SPL) of the announcements was varied (ranging from 70 to 85 dB(A)). Experiments 3 and 4 focused on frequency modification (octave bands) of the announcements. All studies used a background noise with the same SPL (74 dB(A)), but recorded at different seat positions in the aircraft cabin (front, rear). The results quantify speech intelligibility improvements with increasing signal-to-noise ratio and amplification of particular octave bands, especially the 2 kHz and the 4 kHz band. Thus, loudspeaker power in an aircraft cabin can be reduced by using appropriate filter settings in the loudspeaker system. PMID:25183056

  1. Simulations of the Two-Dimensional Electronic Spectroscopy of the Photosystem II Reaction Center

    PubMed Central

    Lewis, K. L. M.; Fuller, F. D.; Myers, J. A.; Yocum, C. F.; Mukamel, S.; Abramavicius, D.; Ogilvie, J. P.

    2013-01-01

    We report simulations of the two-dimensional electronic spectroscopy of the Qy band of the D1-D2-Cyt b559 photosystem II reaction center at 77 K. We base the simulations on an existing Hamiltonian that was derived by simultaneous fitting to a wide range of linear spectroscopic measurements and described within modified Redfield theory. The model obtains reasonable agreement with most aspects of the two-dimensional spectra, including the overall peak shapes and excited state absorption features. It does not reproduce the rapid equilibration from high energy to low energy excitonic states evident by a strong cross-peak below the diagonal. We explore modifications to the model to incorporate new structural data and improve agreement with the two-dimensional spectra. We find that strengthening the system–bath coupling and lowering the degree of disorder significantly improves agreement with the cross-peak feature, while lessening agreement with the relative diagonal/antidiagonal width of the 2D spectra. We conclude that two-dimensional electronic spectroscopy provides a sensitive test of excitonic models of the photosystem II reaction center and discuss avenues for further refinement of such models. PMID:23210463

  2. Controlled rippling of graphene via irradiation and applied strain modify its mechanical properties: a nanoindentation simulation study.

    PubMed

    Martinez-Asencio, J; Ruestes, C J; Bringa, E M; Caturla, M J

    2016-05-18

    Ripples present in free standing graphene have an important influence on the mechanical behavior of this two-dimensional material. In this study, we show through nanoindentation simulations, how out-of-plane displacements can be modified by strain, resulting in softening of the membrane under compression and stiffening under tension. Irradiation also induces changes in the mechanical properties of graphene. Interestingly, compressed samples, irradiated at low doses are stiffened by the irradiation, whereas the samples under tensile strain do not show significant changes in their mechanical properties. These simulations indicate that vacancies produced by the energetic ions cannot be the ones directly responsible for this behavior. However, changes in roughness induced by the momentum transferred from the energetic ions to the membrane, can explain these differences. These results provide an alternative explanation to recent experimental observations of the stiffening of graphene under low dose irradiation, as well as the paths to tailor the mechanical properties of this material via applied strain and irradiation. PMID:27145734

  3. Predictive modelling for packaging design: equilibrium modified atmosphere packages of fresh-cut vegetables subjected to a simulated distribution chain.

    PubMed

    Jacxsens, L; Devlieghere, F; Debevere, J

    2002-03-01

    The impact of temperature fluctuations in a simulated cold distribution chain, typical of commercial practice, was investigated on both the microbial and sensorial quality of equilibrium modified atmosphere (EMA) packaged minimally processed vegetables. The internal O2 concentration of the designed packages could be predicted for the different steps of the simulated distribution chain by applying an integrated mathematical system. The internal atmosphere in the packages remained in its aerobic range during storage in the chain due to the application of high permeable packaging films for O2 and CO2. Spoilage microorganisms were proliferating fast on minimally processed bell peppers and lettuce. Yeasts showed to be the shelf-life limiting group. Visual properties limited the sensorial shelf-life. Listeria monocytogenes was able to multiply on cucumber slices, survived on minimally processed lettuce and decreased in number on bell peppers due to the combination of low pH and refrigeration. Aeromonas caviae was multiplying on both cucumber slices and mixed lettuce, but was as well inhibited by the low pH of bell peppers. Storage temperature control was found to be of paramount importance for the microbial (spoilage and safety) and sensorial quality evaluation of EMA-packaged minimally processed vegetables. PMID:11934040

  4. Release of a Poorly Soluble Drug from Hydrophobically Modified Poly (Acrylic Acid) in Simulated Intestinal Fluids

    PubMed Central

    Knöös, Patrik

    2015-01-01

    A large part of new pharmaceutical substances are characterized by a poor solubility and high hydrophobicity, which might lead to a difference in drug adsorption between fasted and fed patients. We have previously evaluated the release of hydrophobic drugs from tablets based on Pemulen TR2 and showed that the release can be manipulated by adding surfactants. Here we further evaluate the possibility to use Pemulen TR2 in controlled release tablet formulations containing a poorly soluble substance, griseofulvin. The release is evaluated in simulated intestinal media that model the fasted state (FaSSIF medium) or fed state (FeSSIF). The rheology of polymer gels is studied in separate experiments, in order to gain more information on possible interactions. The release of griseofulvin in tablets without surfactant varied greatly and the slowest release were observed in FeSSIF. Addition of SDS to the tablets eliminated the differences and all tablets showed a slow linear release, which is of obvious relevance for robust drug delivery. Comparing the data from the release studies and the rheology experiment showed that the effects on the release from the different media could to a large extent be rationalised as a consequence of the interactions between the polymer and the surfactants in the media. The study shows that Pemulen TR2 is a candidate for controlled release formulations in which addition of surfactant provides a way to eliminate food effects on the release profile. However, the formulation used needs to be designed to give a faster release rate than the tablets currently investigated. PMID:26473964

  5. Release of a Poorly Soluble Drug from Hydrophobically Modified Poly (Acrylic Acid) in Simulated Intestinal Fluids.

    PubMed

    Knöös, Patrik; Svensson, Anna V; Ulvenlund, Stefan; Wahlgren, Marie

    2015-01-01

    A large part of new pharmaceutical substances are characterized by a poor solubility and high hydrophobicity, which might lead to a difference in drug adsorption between fasted and fed patients. We have previously evaluated the release of hydrophobic drugs from tablets based on Pemulen TR2 and showed that the release can be manipulated by adding surfactants. Here we further evaluate the possibility to use Pemulen TR2 in controlled release tablet formulations containing a poorly soluble substance, griseofulvin. The release is evaluated in simulated intestinal media that model the fasted state (FaSSIF medium) or fed state (FeSSIF). The rheology of polymer gels is studied in separate experiments, in order to gain more information on possible interactions. The release of griseofulvin in tablets without surfactant varied greatly and the slowest release were observed in FeSSIF. Addition of SDS to the tablets eliminated the differences and all tablets showed a slow linear release, which is of obvious relevance for robust drug delivery. Comparing the data from the release studies and the rheology experiment showed that the effects on the release from the different media could to a large extent be rationalised as a consequence of the interactions between the polymer and the surfactants in the media. The study shows that Pemulen TR2 is a candidate for controlled release formulations in which addition of surfactant provides a way to eliminate food effects on the release profile. However, the formulation used needs to be designed to give a faster release rate than the tablets currently investigated. PMID:26473964

  6. Selenium-modified titanium dioxide photochemical diode/electrolyte junctions: photocatalytic and electrochemical preparation, characterization, and model simulations.

    PubMed

    de Tacconi, Norma R; Chenthamarakshan, C R; Rajeshwar, Krishnan; Tacconi, Eugenio J

    2005-06-23

    The photoelectrochemical behavior of TiO2 thin film electrodes, photocatalytically modified with Se islands, is described. The TiO2 thin films were electrodeposited on transparent conducting oxide glass substrates. The resultant electrode forms a n-TiO2/p-Se "photochemical diode" which, in turn, contacts an electrolyte phase. Both transient photocurrent profiles (in response to excitation light that is switched on or off) and steady-state current-potential curves in response to chopped irradiation are considered. We show that the relative dominance of the contributions from the TiO2 and Se components to the overall response of the photochemical diode/electrolyte junction crucially depends on the wavelength distribution of the excitation light source. A simple equivalent circuit representation of this junction is presented, comprised of a photodiode in parallel with two photodiodes connected in series back-to-back. Simulations of the transient and steady-state photoelectrochemical response of this system are presented, and are shown to be in good agreement with the corresponding experimental profiles. PMID:16852473

  7. Bio-Templated Growth of Bone Minerals from Modified Simulated Body Fluid on Nanofibrous Decellularized Natural Tissues.

    PubMed

    Yang, Mingying; Wang, Jie; Zhu, Ye; Mao, Chuanbin

    2016-04-01

    Small intestine submucosal (SIS) membrane used in this study is a decellularized, naturally occurring nanofibrous scaffold derived from a submucosal layer of porcine small intestine. It is predominantly composed of type I collagen fibers. Here we studied the bio-templated growth of hydroxylapatite (HAP) bone minerals on the SIS membrane from a modified simulated body fluid (1.5 SBF) at the body temperature, namely, under a near-physiological condition, in order to evaluate its bone bioactivity, the capability of the membrane in bonding with bone tissue once implanted in vivo. Minute HAP crystals were successfully nucleated on the SIS membranes from 1.5 SBF at the body temperature. The crystals were preferentially nucleated along the collagen fibers constituting the SIS membranes. HAP was the major crystalline mineral phase formed during the whole period of time and a minor crystalline phase of tricalcium phosphate (TCP) appeared after the membranes were incubated for 96 h. We also found that the mineralization for 8 h most significantly promoted the osteogenic differentiation of rat mesenchymal stem cells (MSCs) by evaluating the formation of osteogenic markers in MSCs including alkaline phosphatase (early stage marker) as well as osteocalcin and osteopontin (late stage markers). Hence, SIS membranes show excellent bone bioactivity and once mineralized, can significantly promote the osteogenic differentiation of MSCs. PMID:27301201

  8. In vitro degradation and mechanical integrity of calcium-containing magnesium alloys in modified-simulated body fluid.

    PubMed

    Kannan, M Bobby; Raman, R K Singh

    2008-05-01

    The successful applications of magnesium-based alloys as degradable orthopaedic implants are mainly inhibited due to their high degradation rates in physiological environment and consequent loss in the mechanical integrity. This study examines the degradation behaviour and the mechanical integrity of calcium-containing magnesium alloys using electrochemical techniques and slow strain rate test (SSRT) method, respectively, in modified-simulated body fluid (m-SBF). Potentiodynamic polarisation and electrochemical impedance spectroscopy (EIS) results showed that calcium addition enhances the general and pitting corrosion resistances of magnesium alloys significantly. The corrosion current was significantly lower in AZ91Ca alloy than that in AZ91 alloy. Furthermore, AZ91Ca alloy exhibited a five-fold increase in the surface film resistance than AZ91 alloy. The SSRT results showed that the ultimate tensile strength and elongation to fracture of AZ91Ca alloy in m-SBF decreased only marginally (approximately 15% and 20%, respectively) in comparison with these properties in air. The fracture morphologies of the failed samples are discussed in the paper. The in vitro study suggests that calcium-containing magnesium alloys to be a promising candidate for their applications in degradable orthopaedic implants, and it is worthwhile to further investigate the in vivo corrosion behaviour of these alloys. PMID:18313746

  9. Modifying the dissolved-in-water type natural gas field simulation model based on the distribution of estimated Young's modulus for the Kujukuri region, Japan

    NASA Astrophysics Data System (ADS)

    Nakagawa, T.; Matsuyama, R.; Adachi, M.; Kuroshima, S.; Ogatsu, T.; Adachi, R.

    2015-11-01

    A simulation model, which covers the part of Southern-Kanto natural gas field in Chiba prefecture, was developed to perform studies and make predictions of land subsidence. However, because large differences between simulated and measured subsidence occurred in the northern modeled area of the gas field, the model was modified with an estimated Young's modulus distribution. This distribution was estimated by the yield value distribution and the correlation of yield value with Young's modulus. Consequently, the simulated subsidence in the north area was improved to some extent.

  10. A new approach for the simulation of ESR lineshapes over a large range of correlation times

    NASA Astrophysics Data System (ADS)

    Eviatar, H.; van Faassen, E.; Levine, Y. K.

    1992-07-01

    A new approach for the simulation of ESR lineshapes over a range of correlation times extending from the Redfield limit to the rigid limit is described. The use of a separable operator for the dynamics of a spin label in a uniaxial liquid crystal ("Kangaroo dynamics") allows an algebraic solution of the stochastic Liouville equation. This procedure avoids the numerical instability resulting from clustering of eigenvalues inherent in the conventional solution using an eigenfunction expansion.

  11. Gestational and Early Postnatal Exposure to Simulated High Altitude Does Not Modify Postnatal Body Mass Growth Trajectory in the Rat

    PubMed Central

    Champin, Graciela M.; Bozzini, Clarisa; Alippi, Rosa M.

    2014-01-01

    Abstract Bozzini, Carlos E, Graciela M. Champin, Clarisa Bozzini, and Rosa M. Alippi. Gestational and Early Postnatal Exposure to Simulated High Altitude Does Not Modify Postnatal Body Mass Growth Trajectory in the Rat. High Alt Med Biol 15:418–421, 2014.—Postnatal hypoxia blunts body mass growth. It is also known that the quality of the fetal environment can influence the subsequent adult phenotype. The main purpose of the study was to determine whether gestational hypoxia and early postnatal hypoxia are able to blunt growth when the offspring is raised under normoxia. Hypobaric hypoxia was induced in simulated high altitude (SHA) chambers in which air was maintained at 380 mmHg (5450 m). Mature Sprague-Dawley rats of both sexes were divided in normoxic (NX) and hypoxic (HX) groups and, in the case of the HX group, maintained for 1 month at 5450 m. Mating was then allowed under NX or HX conditions. Offspring were NX-NX, NX-HX, HX-HX, or HX-NX: the first term indicates NX or HX during both gestation and the first 30 days of life; the second term indicates NX or HX during postnatal life between days 30 and 133. Body mass (g) was measured periodically and body mass growth rate (BMGR, g/d) was estimated between days 33 and 65 of postnatal life. Results can be summarized as follows: 1) BM was significantly higher in NX than in HX rats at weaning; 2) BMGR was not significantly different between NX-NX and HX-NX rats, and between HX-HX and NX-HX animals; and 3) BMGR was significantly higher in rats living under NX conditions than in those living under HX conditions during postnatal life. Data suggest that that hypobaric hypoxia during gestational and early postnatal development of rats does not alter the regulation of body mass growth in rats when compared to that seen under sea-level conditions. PMID:25184739

  12. Reversal of the Detrimental Effects of Simulated Microgravity on Human Osteoblasts by Modified Low Intensity Pulsed Ultrasound

    PubMed Central

    Zia Uddin, Sardar M.; Hadjiargyrou, Michael; Cheng, Jiqi; Zhang, Shu; Hu, Minyi; Qin, Yi-Xian

    2013-01-01

    Microgravity (MG) is known to induce bone loss in astronauts during long duration spare mission due to lack of sufficient mechanical stimulation under microgravity. It has been demonstrated that mechanical signals are essential for maintain cell viability and motility, and possibly serve as a countermeasure to the catabolic effects of MG. The objective of this study was to examine the effects of high frequency acoustic wave signals on osteoblasts in a simulated microgravity (SMG) environment (created using 1D clinostat bioreactor) using a modified low intensity pulsed ultrasound (mLIPUS). Specifically, we evaluated the hypothesis that osteoblasts [human fetal osteoblastic (hFob) cell line] exposure to mLIPUS for 20 min per day at 30 mW/cm2 will significantly reduce the detrimental effects of SMG. Effects of SMG with mLIPUS were analyzed using the MTS assay for proliferation, Phalloidin for F-actin staining, Sirius red stain for collagen and Alizarin red for mineralization. Our data showed that osteoblast exposure to SMG results in significant decreases in proliferation (~ −38% and ~ −44% at day 4 and 6, respectively, p<0.01), collagen content (~ −22%, p<0.05) and mineralization (~ −37%, p < 0.05) and actin stress fibers. In contrast, mLIPUS stimulation in SMG condition significantly increases the rate of proliferation (~24% by day 6, p<0.05), collagen content (~52%, p < 0.05) and matrix mineralization (~25%, p<0.001) along with restoring formation of actin stress fibers in the SMG-exposed osteoblasts. These data suggest that the acoustic wave can potentially be used as a countermeasure for disuse osteopenia. PMID:23453382

  13. Quality of fresh retail pork cuts stored in modified atmosphere under temperature conditions simulating export to distant markets.

    PubMed

    McMullen, L M; Stiles, M E

    1994-01-01

    The effect of storage temperature on microbial and sensory quality of retail cuts of pork was determined on samples stored under temperature regimens designed to simulate conditions that could be encountered in accessing distant markets with retail-ready product. Samples were packaged in modified atmosphere with 100% CO(2) and <200 ppm O(2) in plastic film with extremely low gas transmission rates. All samples were stored at -1·5°C for three weeks. Reference samples were held at -1·5°C for the duration of the study; experimental samples were transferred to 4°C (-1·5 4° C ) or 7°C (-1· 517° C ) and analyzed for microbial content and sebsory attributes including appearance, confinement and meat odours. Storage life of reference samples at -1·5°C was seven weeks before rejection for loss of acceptable appearance. With transfer of samples to 4 and 7°C after three weeks at -1·5°C, samples remained acceptable for retail sale for two weeks and one week, restpectively. The microbial flora was dominated by lactic acid bacteria under all three storage conditions. Appearance of the cuts was the principal criterion limiting storage life. Discoloration of the meat was not a problem in this study, but purge and odour, including sour and sulphur notes, became a problem with time. The study indicated that export of retail-ready pork cuts to distant markets with a three-week time for delivery to market at -1·5°C can be achieved with one to two weeks of marketing time at retail market at 4 to 7°C. PMID:22059655

  14. Simulating carbon and water fluxes at Arctic and boreal ecosystems in Alaska by optimizing the modified BIOME-BGC with eddy covariance data

    NASA Astrophysics Data System (ADS)

    Ueyama, M.; Kondo, M.; Ichii, K.; Iwata, H.; Euskirchen, E. S.; Zona, D.; Rocha, A. V.; Harazono, Y.; Nakai, T.; Oechel, W. C.

    2013-12-01

    To better predict carbon and water cycles in Arctic ecosystems, we modified a process-based ecosystem model, BIOME-BGC, by introducing new processes: change in active layer depth on permafrost and phenology of tundra vegetation. The modified BIOME-BGC was optimized using an optimization method. The model was constrained using gross primary productivity (GPP) and net ecosystem exchange (NEE) at 23 eddy covariance sites in Alaska, and vegetation/soil carbon from a literature survey. The model was used to simulate regional carbon and water fluxes of Alaska from 1900 to 2011. Simulated regional fluxes were validated with upscaled GPP, ecosystem respiration (RE), and NEE based on two methods: (1) a machine learning technique and (2) a top-down model. Our initial simulation suggests that the original BIOME-BGC with default ecophysiological parameters substantially underestimated GPP and RE for tundra and overestimated those fluxes for boreal forests. We will discuss how optimization using the eddy covariance data impacts the historical simulation by comparing the new version of the model with simulated results from the original BIOME-BGC with default ecophysiological parameters. This suggests that the incorporation of the active layer depth and plant phenology processes is important to include when simulating carbon and water fluxes in Arctic ecosystems.

  15. Simulated passage through a modified Kaplan turbine pressure regime: A supplement to "Laboratory Studies of the Effects of Pressure and Dissolved Gas Supersaturation on Turbine-Passed Fish"

    SciTech Connect

    Abernethy, C. S.; Amidan, B. G.; Cada, G. F.

    2002-04-01

    A previous test series (Abernethy et al. 2001) evaluated the effects of passage through a Kaplan turbine under the “worst case” pressure conditions. For this series of tests, pressure changes were modified to simulate passage through a Kaplan turbine under a more “fish-friendly” mode of operation. The results were compared to results from Abernethy et al. (2001). These data indicate that altered operating conditions that raise the nadir (low point) of the turbine passage pressure regime could reduce the injury and mortality rates of fish during turbine passage. Fall Chinook salmon were not injured or killed when subjected to the modified pressure scenario. Bluegills were more sensitive to pressure effects than fall Chinook salmon, but injury and mortality rates were lower under the modified Kaplan pressure regime. This improvement was particularly significant among fish that were acclimated to greater water pressures (traveling at greater depth).

  16. Experiment and numerical simulation on cross-die forming of SUS304 metastable austenitic stainless using a modified Johnson-Cook model

    NASA Astrophysics Data System (ADS)

    Li, Xifeng; Ding, Wei; Ye, Liyan; Chen, Jun

    2013-12-01

    True stress-strain curves of SUS304 metastable austenitic stainless steel at various strain rates were fitted by a modified Johnson-Cook material model. The effect of blank-holder force on Cross-die forming of SUS304 stainless steel was studied. The forming process was also simulated by the software Marc based on this model. Major strain distribution, thickness distribution and load-displacement were compared between experiment and simulation. The results indicated the modified Johnson-Cook model could well predict the deformation behavior of SUS304 stainless steel. The martensitie volume fraction at different positions of the formed part was in good agreement with what can be expected.

  17. A three-dimensional ground-water-flow model modified to reduce computer-memory requirements and better simulate confining-bed and aquifer pinchouts

    USGS Publications Warehouse

    Leahy, P.P.

    1982-01-01

    The Trescott computer program for modeling groundwater flow in three dimensions has been modified to (1) treat aquifer and confining bed pinchouts more realistically and (2) reduce the computer memory requirements needed for the input data. Using the original program, simulation of aquifer systems with nonrectangular external boundaries may result in a large number of nodes that are not involved in the numerical solution of the problem, but require computer storage. (USGS)

  18. CHARMM Force-Fields with Modified Polyphosphate Parameters Allow Stable Simulation of the ATP-Bound Structure of Ca(2+)-ATPase.

    PubMed

    Komuro, Yasuaki; Re, Suyong; Kobayashi, Chigusa; Muneyuki, Eiro; Sugita, Yuji

    2014-09-01

    Adenosine triphosphate (ATP) is an indispensable energy source in cells. In a wide variety of biological phenomena like glycolysis, muscle contraction/relaxation, and active ion transport, chemical energy released from ATP hydrolysis is converted to mechanical forces to bring about large-scale conformational changes in proteins. Investigation of structure-function relationships in these proteins by molecular dynamics (MD) simulations requires modeling of ATP in solution and ATP bound to proteins with accurate force-field parameters. In this study, we derived new force-field parameters for the triphosphate moiety of ATP based on the high-precision quantum calculations of methyl triphosphate. We tested our new parameters on membrane-embedded sarcoplasmic reticulum Ca(2+)-ATPase and four soluble proteins. The ATP-bound structure of Ca(2+)-ATPase remains stable during MD simulations, contrary to the outcome in shorter simulations using original parameters. Similar results were obtained with the four ATP-bound soluble proteins. The new force-field parameters were also tested by investigating the range of conformations sampled during replica-exchange MD simulations of ATP in explicit water. Modified parameters allowed a much wider range of conformational sampling compared with the bias toward extended forms with original parameters. A diverse range of structures agrees with the broad distribution of ATP conformations in proteins deposited in the Protein Data Bank. These simulations suggest that the modified parameters will be useful in studies of ATP in solution and of the many ATP-utilizing proteins. PMID:26588553

  19. Aluminum oxide as a dual-functional modifier of Ni-based anodes of solid oxide fuel cells for operation on simulated biogas

    NASA Astrophysics Data System (ADS)

    Wang, Feng; Wang, Wei; Ran, Ran; Tade, Moses O.; Shao, Zongping

    2014-12-01

    Al2O3 and SnO2 additives are introduced into the Ni-YSZ cermet anode of solid oxide fuel cells (SOFCs) for operation on simulated biogas. The effects of incorporating Al2O3/SnO2 on the electrical conductivity, morphology, coking resistance and catalytic activity for biogas reforming of the cermet anode are systematically studied. The electrochemical performance of the internal reforming SOFC is enhanced by introducing an appropriate amount of Al2O3 into the anode, but it becomes worse with excess alumina addition. For SnO2, a negative effect on the electrochemical performance is demonstrated, although the coking resistance of the anode is improved. For fuel cells operating on biogas, stable operation under a polarization current for 130 h at 750 °C is achieved for a cell with an Al2O3-modified anode, while cells with unmodified or SnO2-modified Ni-YSZ anodes show much poorer stability under the same conditions. The improved performance of the cell with the Al2O3-modified anode mainly results from the suppressed coking and sintering of the anode and from the formation of NiAl2O4 in the unreduced anode. In sum, modifying the anode with Al2O3 may be a useful and facile way to improve the coking resistance and electrochemical performance of the nickel-based cermet anodes for SOFCs.

  20. Testing the capability of a polynomial-modified gaussian model in the description and simulation of chromatographic peaks of amlodipine and its impurity in ion-interaction chromatography.

    PubMed

    Colović, Jelena; Vemić, Ana; Kostić, Nađa; Malenović, Anđelija; Medenica, Mirjana

    2014-07-01

    In this paper, the capability of a polynomial-modified Gaussian model to relate the peak shape of basic analytes, amlodipine, and its impurity A, with the change of chromatographic conditions was tested. For the accurate simulation of real chromatographic peaks the authors proposed the three-step procedure based on indirect modeling of peak width at 10% of peak height (W0.1), individual values of left-half width (A) and right-half width (B), number of theoretical plates (N), and tailing factor (Tf). The values of retention factors corresponding to the peak beginning (k(B)), peak apex (k(A)), peak ending (k(E)), and peak heights (H0) of the analytes were directly modeled. Then, the investigated experimental domain was divided to acquire a grid of appropriate density, which allowed the subsequent calculation of W0.1, A, B, N, and Tf. On the basis of the predicted results for Tf and N, as well as the defined criteria for the simulation the following conditions were selected: 33% acetonitrile/67% aqueous phase (55 mM perchloric acid, pH 2.2) at 40°C column temperature. Perfect agreement between predicted and experimental values was obtained confirming the ability of polynomial modified Gaussian model and three-step procedure to successfully simulate the real chromatograms in ion-interaction chromatography. PMID:24798430

  1. Development and validation of a modified Hybrid-III six-year-old dummy model for simulating submarining in motor-vehicle crashes.

    PubMed

    Hu, Jingwen; Klinich, Kathleen D; Reed, Matthew P; Kokkolaras, Michael; Rupp, Jonathan D

    2012-06-01

    In motor-vehicle crashes, young school-aged children restrained by vehicle seat belt systems often suffer from abdominal injuries due to submarining. However, the current anthropomorphic test device, so-called "crash dummy", is not adequate for proper simulation of submarining. In this study, a modified Hybrid-III six-year-old dummy model capable of simulating and predicting submarining was developed using MADYMO (TNO Automotive Safety Solutions). The model incorporated improved pelvis and abdomen geometry and properties previously tested in a modified physical dummy. The model was calibrated and validated against four sled tests under two test conditions with and without submarining using a multi-objective optimization method. A sensitivity analysis using this validated child dummy model showed that dummy knee excursion, torso rotation angle, and the difference between head and knee excursions were good predictors for submarining status. It was also shown that restraint system design variables, such as lap belt angle, D-ring height, and seat coefficient of friction (COF), may have opposite effects on head and abdomen injury risks; therefore child dummies and dummy models capable of simulating submarining are crucial for future restraint system design optimization for young school-aged children. PMID:21925918

  2. Application of a modified conceptual rainfall-runoff model to simulation of groundwater level in an undefined watershed.

    PubMed

    Hong, Nian; Hama, Takehide; Suenaga, Yuichi; Aqili, Sayed Waliullah; Huang, Xiaowu; Wei, Qiaoyan; Kawagoshi, Yasunori

    2016-01-15

    Groundwater level simulation models can help ensure the proper management and use of urban and rural water supply. In this paper, we propose a groundwater level tank model (GLTM) based on a conceptual rainfall-runoff model (tank model) to simulate fluctuations in groundwater level. The variables used in the simulations consist of daily rainfall and daily groundwater level, which were recorded between April 2011 and March 2015 at two representative observation wells in Kumamoto City, Japan. We determined the best-fit model parameters by root-mean-square error through use of the Shuffled Complex Evolution-University of Arizona algorithm on a simulated data set. Calibration and validation results were evaluated by their coefficients of determination, Nash-Sutcliffe efficiency coefficients, and root-mean-square error values. The GLTM provided accurate results in both the calibration and validation of fluctuations in groundwater level. The split sample test results indicate a good reliability. These results indicate that this model can provide a simple approach to the accurate simulation of groundwater levels. PMID:26410713

  3. Tally modifying of MCNP and post processing of pile-up simulation with time convolution method in PGNAA

    NASA Astrophysics Data System (ADS)

    Asghar Mowlavi, Ali; Koohi-Fayegh, Rahim

    2005-11-01

    Time convolution method has been employed for pile-up simulation in prompt gamma neutron activation analysis with an Am-Be neutron source and a 137Cs gamma source. A TALLYX subroutine has been written to design a new tally in the MCNP code. This tally records gamma particle information for the detector cell into an output file to be processed later. The times at which the particles are emitted by the source have been randomly generated following an exponential decay time distribution. A time convolution program was written to process the data produced and simulate more realistic pile-up. This method can be applied in optimization studies.

  4. Three-dimensional printed prototypes refine the anatomy of post-modified Norwood-1 complex aortic arch obstruction and allow presurgical simulation of the repair.

    PubMed

    Kiraly, Laszlo; Tofeig, Magdi; Jha, Neerod Kumar; Talo, Haitham

    2016-02-01

    Three-dimensional (3D) printed prototypes of malformed hearts have been used for education, communication, presurgical planning and simulation. We present a case of a 5-month old infant with complex obstruction at the neoaortic to transverse arch and descending aortic junction following the neonatal modified Norwood-1 procedure for hypoplastic left heart syndrome. Digital 3D models were created from a routine 64-slice CT dataset; then life-size solid and magnified hollow models were printed with a 3D printer. The solid model provided further insights into details of the anatomy, whereas the surgical approach and steps of the operation were simulated on the hollow model. Intraoperative assessment confirmed the anatomical accuracy of the 3D models. The operation was performed in accordance with preoperative simulation: sliding autologous flaps achieved relief of the obstruction without additional patching. Knowledge gained from the models fundamentally contributed to successful outcome and improved patient safety. This case study presents an effective use of 3D models in exploring complex spatial relationship at the aortic arch and in simulation-based planning of the operative procedure. PMID:26590304

  5. Sound scattering from rough bubbly ocean surface based on modified sea surface acoustic simulator and consideration of various incident angles and sub-surface bubbles' radii

    NASA Astrophysics Data System (ADS)

    Bolghasi, Alireza; Ghadimi, Parviz; Chekab, Mohammad A. Feizi

    2016-08-01

    The aim of the present study is to improve the capabilities and precision of a recently introduced Sea Surface Acoustic Simulator (SSAS) developed based on optimization of the Helmholtz-Kirchhoff-Fresnel (HKF) method. The improved acoustic simulator, hereby known as the Modified SSAS (MSSAS), is capable of determining sound scattering from the sea surface and includes an extended Hall-Novarini model and optimized HKF method. The extended Hall-Novarini model is used for considering the effects of sub-surface bubbles over a wider range of radii of sub-surface bubbles compared to the previous SSAS version. Furthermore, MSSAS has the capability of making a three-dimensional simulation of scattered sound from the rough bubbly sea surface with less error than that of the Critical Sea Tests (CST) experiments. Also, it presents scattered pressure levels from the rough bubbly sea surface based on various incident angles of sound. Wind speed, frequency, incident angle, and pressure level of the sound source are considered as input data, and scattered pressure levels and scattering coefficients are provided. Finally, different parametric studies were conducted on wind speeds, frequencies, and incident angles to indicate that MSSAS is quite capable of simulating sound scattering from the rough bubbly sea surface, according to the scattering mechanisms determined by Ogden and Erskine. Therefore, it is concluded that MSSAS is valid for both scattering mechanisms and the transition region between them that are defined by Ogden and Erskine.

  6. A modified Holly-Preissmann scheme for simulating sharp concentration fronts in streams with steep velocity gradients using RIV1Q

    NASA Astrophysics Data System (ADS)

    Liu, Zhao-wei; Zhu, De-jun; Chen, Yong-can; Wang, Zhi-gang

    2014-12-01

    RIV1Q is the stand-alone water quality program of CE-QUAL-RIV1, a hydraulic and water quality model developed by U.S. Army Corps of Engineers Waterways Experiment Station. It utilizes an operator-splitting algorithm and the advection term in governing equation is treated using the explicit two-point, fourth-order accurate, Holly-Preissmann scheme, in order to preserve numerical accuracy for advection of sharp gradients in concentration. In the scheme, the spatial derivative of the transport equation, where the derivative of velocity is included, is introduced to update the first derivative of dependent variable. In the stream with larger cross-sectional variation, steep velocity gradient can be easily found and should be estimated correctly. In the original version of RIV1Q, however, the derivative of velocity is approximated by a finite difference which is first-order accurate. Its leading truncation error leads to the numerical error of concentration which is related with the velocity and concentration gradients and increases with the decreasing Courant number. The simulation may also be unstable when a sharp velocity drop occurs. In the present paper, the derivative of velocity is estimated with a modified second-order accurate scheme and the corresponding numerical error of concentration decreases. Additionally, the stability of the simulation is improved. The modified scheme is verified with a hypothetical channel case and the results demonstrate that satisfactory accuracy and stability can be achieved even when the Courant number is very low. Finally, the applicability of the modified scheme is discussed.

  7. Calibration and validation of a modified ASM1 using long-term simulation of a full-scale pulp mill wastewater treatment plant.

    PubMed

    Keskitalo, Jukka; Jansen, Jes la Cour; Leiviskä, Kauko

    2010-04-14

    A mathematical model modified from the well established Activated Sludge Model no. 1 was used for modelling a full-scale wastewater treatment plant (WWTP) in a bleached kraft pulp mill. Effluents from the pulp and paper industry are typically nutrient deficient, which was considered in the model. The wastewater characterization and model calibration were based on respirometric batch experiments with sludge and wastewater sampled from the WWTP. The model performance was validated in a long-term simulation using routinely measured process data from the WWTP as the model inputs. The simulation results proved useful in evaluating nutrient dosage strategies at the WWTP and in troubleshooting poor treatment plant performance. However, in order to achieve a completely accurate description of nitrogen removal, more complex phenomena would have to be included in the model. Even though the simulated period was long compared to the brief measurement campaign used in the model calibration, the model was able to describe the treatment plant's behaviour. The calibrated model can be expected to stay valid for a long time, which allows the use of deterministic modelling in practical applications at pulp and paper WWTPs. PMID:20480830

  8. Backbone conformational flexibility of the lipid modified membrane anchor of the human N-Ras protein investigated by solid-state NMR and molecular dynamics simulation.

    PubMed

    Vogel, Alexander; Reuther, Guido; Roark, Matthew B; Tan, Kui-Thong; Waldmann, Herbert; Feller, Scott E; Huster, Daniel

    2010-02-01

    The lipid modified human N-Ras protein, implicated in human cancer development, is of particular interest due to its membrane anchor that determines the activity and subcellular location of the protein. Previous solid-state NMR investigations indicated that this membrane anchor is highly dynamic, which may be indicative of backbone conformational flexibility. This article aims to address if a dynamic exchange between three structural models exist that had been determined previously. We applied a combination of solid-state nuclear magnetic resonance (NMR) methods and replica exchange molecular dynamics (MD) simulations using a Ras peptide that represents the terminal seven amino acids of the human N-Ras protein. Analysis of correlations between the conformations of individual amino acids revealed that Cys 181 and Met 182 undergo collective conformational exchange. Two major structures constituting about 60% of all conformations could be identified. The two conformations found in the simulation are in rapid exchange, which gives rise to low backbone order parameters and nuclear spin relaxation as measured by experimental NMR methods. These parameters were also determined from two 300 ns conventional MD simulations, providing very good agreement with the experimental data. PMID:19819220

  9. Modifying the Soil and Water Assessment Tool to simulate cropland carbon flux: model development and initial evaluation.

    PubMed

    Zhang, Xuesong; Izaurralde, R César; Arnold, Jeffrey G; Williams, Jimmy R; Srinivasan, Raghavan

    2013-10-01

    Climate change is one of the most compelling modern issues and has important implications for almost every aspect of natural and human systems. The Soil and Water Assessment Tool (SWAT) model has been applied worldwide to support sustainable land and water management in a changing climate. However, the inadequacies of the existing carbon algorithm in SWAT limit its application in assessing impacts of human activities on CO2 emission, one important source of greenhouse gasses (GHGs) that traps heat in the earth system and results in global warming. In this research, we incorporate a revised version of the CENTURY carbon model into SWAT to describe dynamics of soil organic matter (SOM)-residue and simulate land-atmosphere carbon exchange. We test this new SWAT-C model with daily eddy covariance (EC) observations of net ecosystem exchange (NEE) and evapotranspiration (ET) and annual crop yield at six sites across the U.S. Midwest. Results show that SWAT-C simulates well multi-year average NEE and ET across the spatially distributed sites and capture the majority of temporal variation of these two variables at a daily time scale at each site. Our analyses also reveal that performance of SWAT-C is influenced by multiple factors, such as crop management practices (irrigated vs. rainfed), completeness and accuracy of input data, crop species, and initialization of state variables. Overall, the new SWAT-C demonstrates favorable performance for simulating land-atmosphere carbon exchange across agricultural sites with different soils, climate, and management practices. SWAT-C is expected to serve as a useful tool for including carbon flux into consideration in sustainable watershed management under a changing climate. We also note that extensive assessment of SWAT-C with field observations is required for further improving the model and understanding potential uncertainties of applying it across large regions with complex landscapes. PMID:23859899

  10. Interactions of CO2, temperature and management practices: simulations with a modified version of CERES-Wheat

    NASA Technical Reports Server (NTRS)

    Tubiello, F. N.; Rosenzweig, C.; Volk, T.

    1995-01-01

    A new growth subroutine was developed for CERES-Wheat, a computer model of wheat (Triticum aestivum) growth and development. The new subroutine simulates canopy photosynthetic response to CO2 concentrations and light levels, and includes the effects of temperature on canopy light-use efficiency. Its performance was compared to the original CERES-Wheat V-2 10 in 30 different cases. Biomass and yield predictions of the two models were well correlated (correlation coefficient r > 0.95). As an application, summer growth of spring wheat was simulated at one site. Modeled crop responses to higher mean temperatures, different amounts of minimum and maximum warming, and doubled CO2 concentrations were compared to observations. The importance of irrigation and nitrogen fertilization in modulating the wheat crop climatic responses were also analyzed. Specifically, in agreement with observations, rainfed crops were found to be more sensitive to CO2 increases than irrigated ones. On the other hand, low nitrogen applications depressed the ability of the wheat crop to respond positively to CO2 increases. In general, the positive effects of high CO2 on grain yield were found to be almost completely counterbalanced by the negative effects of high temperatures. Depending on how temperature minima and maxima were increased, yield changes averaged across management practices ranged from -4% to 8%.

  11. Gravity destabilized non-wetting phase invasion in macro-heterogeneous porous media: Near pore scale macro modified invasion percolation simulation of experiments

    SciTech Connect

    GLASS JR.,ROBERT J.; CONRAD,STEPHEN H.; YARRINGTON,LANE

    2000-03-08

    The authors reconceptualize macro modified invasion percolation (MMIP) at the near pore (NP) scale and apply it to simulate the non-wetting phase invasion experiments of Glass et al [in review] conducted in macro-heterogeneous porous media. For experiments where viscous forces were non-negligible, they redefine the total pore filling pressure to include viscous losses within the invading phase as well as the viscous influence to decrease randomness imposed by capillary forces at the front. NP-MMIP exhibits the complex invasion order seen experimentally with characteristic alternations between periods of gravity stabilized and destabilized invasion growth controlled by capillary barriers. The breaching of these barriers and subsequent pore scale fingering of the non-wetting phase is represented extremely well as is the saturation field evolution, and total volume invaded.

  12. Modifying the Soil and Water Assessment Tool to Simulate Cropland Carbon Flux: Model Development and Initial Evaluation

    SciTech Connect

    Zhang, Xuesong; Izaurralde, Roberto C.; Arnold, Jeffrey; Williams, Jimmy R.; Srinivasan, Raghavan

    2013-10-01

    Climate change is one of the most compelling modern issues and has important implications for almost every aspect of natural and human systems. The Soil and Water Assessment Tool (SWAT) model has been applied worldwide to support sustainable land and water management in a changing climate. However, the inadequacies of the existing carbon algorithm in SWAT limit its application in assessing impacts of human activities on CO2 emission, one important source of greenhouse gases (GHGs) that traps heat in the earth system and results in global warming. In this research, we incorporate a revised version of the CENTURY carbon model into SWAT to describe dynamics of soil organic matter (SOM)- residue and simulate land-atmosphere carbon exchange.

  13. Kinetic Monte Carlo Simulation of the oscillatory catalytic CO oxidation using a modified Ziff-Gulari-Barshad model

    NASA Astrophysics Data System (ADS)

    Sinha, Indrajit; Mukherjee, Ashim K.

    2014-03-01

    The oxidation of CO on Pt-group metal surfaces has attracted widespread attention since a long time due to its interesting oscillatory kinetics and spatiotemporal behavior. The use of STM in conjunction with other experimental data has confirmed the validity of the surface reconstruction (SR) model under low pressure and the more recent surface oxide (SO) model which is possible under sub-atmospheric pressure conditions [1]. In the SR model the surface is periodically reconstructed below a certain low critical CO-coverage and this reconstruction is lifted above a second, higher critical CO-coverage. Alternatively the SO model proposes periodic switching between a low-reactivity metallic surface and a high-reactivity oxide surface. Here we present an overview of our recent kinetic Monte Carlo (KMC) simulation studies on the oscillatory kinetics of surface catalyzed CO oxidation. Different modifications of the lattice gas Ziff-Gulari-Barshad (ZGB) model have been utilized or proposed for this purpose. First we present the effect of desorption on the ZGB reactive to poisoned irreversible phase transition in the SR model. Next we discuss our recent research on KMC simulation of the SO model. The ZGB framework is utilized to propose a new model incorporating not only the standard Langmuir-Hinshelwood (LH) mechanism, but also introducing the Mars-van Krevelen (MvK) mechanism for the surface oxide phase [5]. Phase diagrams, which are plots between long time averages of various oscillating quantities against the normalized CO pressure, show two or three transitions depending on the CO coverage critical threshold (CT) value beyond which all adsorbed oxygen atoms are converted to surface oxide.

  14. Simulating Crop Evapotranspiration Response under Different Planting Scenarios by Modified SWAT Model in an Irrigation District, Northwest China

    PubMed Central

    Liu, Xin; Wang, Sufen; Xue, Han; Singh, Vijay P.

    2015-01-01

    Modelling crop evapotranspiration (ET) response to different planting scenarios in an irrigation district plays a significant role in optimizing crop planting patterns, resolving agricultural water scarcity and facilitating the sustainable use of water resources. In this study, the SWAT model was improved by transforming the evapotranspiration module. Then, the improved model was applied in Qingyuan Irrigation District of northwest China as a case study. Land use, soil, meteorology, irrigation scheduling and crop coefficient were considered as input data, and the irrigation district was divided into subdivisions based on the DEM and local canal systems. On the basis of model calibration and verification, the improved model showed better simulation efficiency than did the original model. Therefore, the improved model was used to simulate the crop evapotranspiration response under different planting scenarios in the irrigation district. Results indicated that crop evapotranspiration decreased by 2.94% and 6.01% under the scenarios of reducing the planting proportion of spring wheat (scenario 1) and summer maize (scenario 2) by keeping the total cultivated area unchanged. However, the total net output values presented an opposite trend under different scenarios. The values decreased by 3.28% under scenario 1, while it increased by 7.79% under scenario 2, compared with the current situation. This study presents a novel method to estimate crop evapotranspiration response under different planting scenarios using the SWAT model, and makes recommendations for strategic agricultural water management planning for the rational utilization of water resources and development of local economy by studying the impact of planting scenario changes on crop evapotranspiration and output values in the irrigation district of northwest China. PMID:26439928

  15. Simulating Crop Evapotranspiration Response under Different Planting Scenarios by Modified SWAT Model in an Irrigation District, Northwest China.

    PubMed

    Liu, Xin; Wang, Sufen; Xue, Han; Singh, Vijay P

    2015-01-01

    Modelling crop evapotranspiration (ET) response to different planting scenarios in an irrigation district plays a significant role in optimizing crop planting patterns, resolving agricultural water scarcity and facilitating the sustainable use of water resources. In this study, the SWAT model was improved by transforming the evapotranspiration module. Then, the improved model was applied in Qingyuan Irrigation District of northwest China as a case study. Land use, soil, meteorology, irrigation scheduling and crop coefficient were considered as input data, and the irrigation district was divided into subdivisions based on the DEM and local canal systems. On the basis of model calibration and verification, the improved model showed better simulation efficiency than did the original model. Therefore, the improved model was used to simulate the crop evapotranspiration response under different planting scenarios in the irrigation district. Results indicated that crop evapotranspiration decreased by 2.94% and 6.01% under the scenarios of reducing the planting proportion of spring wheat (scenario 1) and summer maize (scenario 2) by keeping the total cultivated area unchanged. However, the total net output values presented an opposite trend under different scenarios. The values decreased by 3.28% under scenario 1, while it increased by 7.79% under scenario 2, compared with the current situation. This study presents a novel method to estimate crop evapotranspiration response under different planting scenarios using the SWAT model, and makes recommendations for strategic agricultural water management planning for the rational utilization of water resources and development of local economy by studying the impact of planting scenario changes on crop evapotranspiration and output values in the irrigation district of northwest China. PMID:26439928

  16. Materials Performance of Modified 430 Stainless Steel in Simulated SOFC Stack Environments for Integrated Gasification Fuel Cell System Applications

    SciTech Connect

    Ziomek-Moroz, M.E.; Adler, T.A.; Alman, D.E.; Jablonski, P.D.; Clark, J.A.; Penner, L.R.

    2008-01-01

    The corrosion behaviors of a low silicon and aluminum 430 stainless steel with and without ceria surface treatment were investigated in a simulated coal syngas at 800 {degree sign}C and in air. Thermodynamic calculations were made to predict carbon activities for the coal syngas as a function of temperature. At 800 {degree sign}C, carbon activity is ~1.1, which indicates that carbon that forms could diffuse into the steel and induce carbon corrosion, e.g. carburization and metal dusting. The surface morphology was investigated with X-ray diffraction and scanning electron microscopy. In coal gas, the scale formed on bare steel consisted of Mn1.5Cr1.5O4 and Cr2O3 and on ceria treated steel (Fe, Mn)O, FeCr2O4, Cr2O3, and CeCrO3. Both materials underwent carburization, but not metal dusting. The results of oxidation in air using a thermogravimetric apparatus confirmed that the 430 sample was less resistant to oxidation than the 430 treated with ceria.

  17. Hybridisations Of Simulated Annealing And Modified Simplex Algorithms On A Path Of Steepest Ascent With Multi-Response For Optimal Parameter Settings Of ACO

    NASA Astrophysics Data System (ADS)

    Luangpaiboon, P.

    2009-10-01

    Many entrepreneurs face to extreme conditions for instances; costs, quality, sales and services. Moreover, technology has always been intertwined with our demands. Then almost manufacturers or assembling lines adopt it and come out with more complicated process inevitably. At this stage, products and service improvement need to be shifted from competitors with sustainability. So, a simulated process optimisation is an alternative way for solving huge and complex problems. Metaheuristics are sequential processes that perform exploration and exploitation in the solution space aiming to efficiently find near optimal solutions with natural intelligence as a source of inspiration. One of the most well-known metaheuristics is called Ant Colony Optimisation, ACO. This paper is conducted to give an aid in complicatedness of using ACO in terms of its parameters: number of iterations, ants and moves. Proper levels of these parameters are analysed on eight noisy continuous non-linear continuous response surfaces. Considering the solution space in a specified region, some surfaces contain global optimum and multiple local optimums and some are with a curved ridge. ACO parameters are determined through hybridisations of Modified Simplex and Simulated Annealing methods on the path of Steepest Ascent, SAM. SAM was introduced to recommend preferable levels of ACO parameters via statistically significant regression analysis and Taguchi's signal to noise ratio. Other performance achievements include minimax and mean squared error measures. A series of computational experiments using each algorithm were conducted. Experimental results were analysed in terms of mean, design points and best so far solutions. It was found that results obtained from a hybridisation with stochastic procedures of Simulated Annealing method were better than that using Modified Simplex algorithm. However, the average execution time of experimental runs and number of design points using hybridisations were

  18. Analysis of modified MYJ and YSU boundary layer schemes in WRF-Chem with respect to simulated boundary layer heights and pollutant concentrations

    NASA Astrophysics Data System (ADS)

    Forkel, Renate; Foreman, Richard; Emeis, Stefan

    2014-05-01

    To improve the performance of boundary layer schemes currently applied within WRF-Chem (Grell et al., 2005), the Mellor-Yamada-Janjic (MYJ) model (Mellor and Yamada 1982) and the Yonsei University (YSU) PBL scheme (Hong et al. 2006) have been updated using data from a 100 m high offshore measurement tower called FINO1. The turbulence intensity in the Mellor-Yamada-Janjic model has been enhanced as described in Foreman and Emeis (2012). An alternative to the exchange coefficient for stable stratification in the YSU scheme is described in Foreman et al. (2014). These modifications to the two schemes have been applied and are compared with the existing schemes. For example, the updated MYJ scheme results in an improved representation of the turbulent kinetic energy throughout the boundary layer as compared with the measurements at FINO1. The modified MYJ and YSU schemes, which have been originally developed for wind energy applications, have been implemented into version 3.5 of the WRF model. Simulations with WRF-Chem were carried out for Europe and the region of Augsburg in order to evaluate the effect of the modified PBL schemes on simulated PBL heights, gas phase pollutant and aerosol concentrations. Foreman, R.J. and S. Emeis, 2012. A method for increasing the turbulent kinetic energy in the Mellor-Yamada-Janjic boundary layer parametrization. Boundary Layer Meteorology 145:329-349. Foreman, R.J. S. Emeis and B. Canadillas, 2014. Stable boundary layer parametrization without eddy viscosity or turbulent kinetic energy equation approaches. Submitted to Boundary Layer Meteorology 2014. Grell, G. A., Peckham, S. E., Schmitz, R., McKeen, S. A., Frost, G., Skamarock,W. C., and Eder, B., 2005. Fully Coupled Online Chemistry within the WRF Model. Atmospheric Environment 39, 6957-6975. Hong S, Noh Y, Dudhia J 2006. Nonlocal boundary layer vertical diffusion in a medium-range forecast model. Mon Wea Rev 124:2322-2339. Mellor GL, Yamada T 1982. Development of a turbulence

  19. Selective recovery of Ag(I) coordination anion from simulate nickel electrolyte using corn stalk based adsorbent modified by ammonia-thiosemicarbazide.

    PubMed

    Xiong, Ying; Wan, Li; Xuan, Jing; Wang, Yongwei; Xing, Zhiqing; Shan, Weijun; Lou, Zhenning

    2016-01-15

    In nickel electrolyte, Ag(I) was present at trace level concentration (10-20 mg L(-1)) and existed in the form of AgCli(1-i) coordination anion, instead of Ag(+) positive ion usually in several sources. In the present study, TSC-NH3-OCS adsorbent based on natural corn stalk modified by ammonia (NH3)-thiosemicarbazide (TSC) was synthesized and characterized using some instrumental techniques. The TSC-NH3-OCS adsorbent could selectively adsorb Ag(I) as AgCl(i)(1-i) coordination anion from the Ag(I)-Cu(II)-Ni(II) simulate nickel electrolyte, especially in the case of the very high levels of Cu(II) and Ni(II), which significantly outperforms the commercial available resins. The adsorption mechanism was believed to be electrostatic interaction of the protonated bands of AgCl4(3-) with protonated thiol form of the thioamide units by FTIR and XPS analysis. The maximum adsorption capacity in the Ag(I) single and Ag(I)-Cu(II)-Ni(II) ternary system were obtained and calculated as 153.54 and 46.69 mg g(-1), respectively. The reasons that the maximum adsorption capacity of AgCl(i)(1-i) from the single and ternary system varied widely could be explained by adsorption kinetic and thermodynamic results. In addition, three successive sorption/desorption cycle runs from ternary system were performed which indicated that the TSC-NH3-OCS adsorbent has a good performance for recovery Ag(I) from simulate nickel electrolyte. PMID:26368801

  20. Modified cyanobacteria

    DOEpatents

    Vermaas, Willem F J.

    2014-06-17

    Disclosed is a modified photoautotrophic bacterium comprising genes of interest that are modified in terms of their expression and/or coding region sequence, wherein modification of the genes of interest increases production of a desired product in the bacterium relative to the amount of the desired product production in a photoautotrophic bacterium that is not modified with respect to the genes of interest.

  1. Simulated Passage Through A Modified Kaplan Turbine Pressure Regime: A Supplement to "Laboratory Studies of the Effects of Pressure and Dissolved Gas Supersaturation on Turbine-Passed Fish"

    SciTech Connect

    Abernethy, Cary S.; Amidan, Brett G.; Cada, G. F.

    2002-03-15

    Migratory and resident fish in the Columbia River basin are exposed to stresses associated with hydroelectric power production, including pressure changes during turbine passage and dissolved gas supersaturation (resulting from the release of water from the spillway). The responses of fall Chinook salmon and bluegill sunfish to these two stresses, both singly and in combination, were investigated in the laboratory. A previous test series (Abernethy et al. 2001) evaluated the effects of passage through a Kaplan turbine under the ?worst case? pressure conditions. For this series of tests, pressure changes were modified to simulate passage through a Kaplan turbine under a more ?fish-friendly? mode of operation. The results were compared to results from Abernethy et al. (2001). Fish were exposed to total dissolved gas (TDG) levels of 100%, 120%, or 135% of saturation for 16-22 hours at either surface (101 kPa) or 30 ft (191 kPa) of pressure, then held at surface pressure at 100% saturation for a 48-hour observation period. Sensitivity of fall Chinook salmon to gas supersaturation was slightly higher than in the previous test series, with 15% mortality for surface-acclimated fish at 120% TDG, compared to 0% in the previous tests.

  2. Modified blank ammunition injuries.

    PubMed

    Ogunc, Gokhan I; Ozer, M Tahir; Coskun, Kagan; Uzar, Ali Ihsan

    2009-12-15

    Blank firing weapons are designed only for discharging blank ammunition cartridges. Because they are cost-effective, are easily accessible and can be modified to live firearms plus their unclear legal situation in Turkish Law makes them very popular in Turkey. 2004 through 2008, a total of 1115 modified blank weapons were seized in Turkey. Blank firing weapons are easily modified by owners, making them suitable for discharging live firearm ammunition or modified blank ammunitions. Two common methods are used for modification of blank weapons. After the modification, these weapons can discharge the live ammunition. However, due to compositional durability problems with these types of weapons; the main trend is to use the modified blank ammunitions rather than live firearm ammunition fired from modified blank firing weapons. In this study, two types of modified blank weapons and two types of modified blank cartridges were tested on three different target models. Each of the models' shooting side was coated with 1.3+/-2 mm thickness chrome tanned cowhide as a skin simulant. The first model was only coated with skin simulant. The second model was coated with skin simulant and 100% cotton police shirt. The third model was coated with skin simulant and jean denim. After the literature evaluation four high risky anatomic locations (the neck area; the eyes; the thorax area and inguinal area) were pointed out for the steel and lead projectiles are discharged from the modified blank weapons especially in close range (0-50 cm). The target models were designed for these anatomic locations. For the target models six Transparent Ballistic Candle blocks (TCB) were prepared and divided into two test groups. The first group tests were performed with lead projectiles and second group with steel projectile. The shortest penetration depth (lead projectile: 4.358 cm; steel projectile 8.032 cm) was recorded in the skin simulant and jean denim coated block for both groups. In both groups

  3. Modified Embedded Atom Method

    Energy Science and Technology Software Center (ESTSC)

    2012-08-01

    Interatomic force and energy calculation subroutine to be used with the molecular dynamics simulation code LAMMPS (Ref a.). The code evaluated the total energy and atomic forces (energy gradient) according to a cubic spline-based variant (Ref b.) of the Modified Embedded Atom Method (MEAM) with a additional Stillinger-Weber (SW) contribution.

  4. Quality and physiological responses of two late-season sweet cherry cultivars 'Lapins' and 'Skeena' to modified atmosphere packaging (MAP) during simulated long distance ocean shipping

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Flavor loss, skin darkening, pitting, splitting, pedicel browning, and decay are the major quality deteriorations in sweet cherries during storage/shipping. In this research, three modified atmosphere packaging (MAP) liners with varied gas permeability were evaluated for the effect on quality deteri...

  5. A New Modified-Rate Approach For Gas-Grain Chemistry: Comparison with a Unified Large-Scale Monte Carlo Simulation

    NASA Astrophysics Data System (ADS)

    Garrod, R. T.; Vasyunin, A. I.; Semenov, D. A.; Wiebe, D. S.; Henning, Th.

    2009-07-01

    We compare the results of the unified Monte Carlo chemical model with the new modified-rate equation (MRE) method under a wide range of interstellar conditions, using a full gas-grain chemical network. In most of the explored parameter space, the new MRE method reproduces very well the results of the exact approach. Small disagreements between the methods may be remedied by the use of a more complete surface chemistry network, appropriate to the full range of temperatures employed here.

  6. A NEW MODIFIED-RATE APPROACH FOR GAS-GRAIN CHEMISTRY: COMPARISON WITH A UNIFIED LARGE-SCALE MONTE CARLO SIMULATION

    SciTech Connect

    Garrod, R. T.; Vasyunin, A. I.; Semenov, D. A.; Henning, Th.; Wiebe, D. S. E-mail: vasyunin@mpia.de E-mail: henning@mpia.de

    2009-07-20

    We compare the results of the unified Monte Carlo chemical model with the new modified-rate equation (MRE) method under a wide range of interstellar conditions, using a full gas-grain chemical network. In most of the explored parameter space, the new MRE method reproduces very well the results of the exact approach. Small disagreements between the methods may be remedied by the use of a more complete surface chemistry network, appropriate to the full range of temperatures employed here.

  7. Improved recovery from Gulf of Mexico reservoirs. Volume II (of 4): Task 5, modify publicly available simulators. Final report, February 14, 1995--October 13, 1996

    SciTech Connect

    Kimbrell, W.C.; Bassiouni, Z.A.; Bourgoyne, A.T.

    1997-01-13

    The objective for this portion of the research involved the continuation of the modifications of the public domain simulators BOAST and MASTER. The modifications continued during this project are generic relative to both BOAST and MASTER. BOAST was the primary concern during the research however, because MASTER as well.

  8. Topology of modified helical gears

    NASA Technical Reports Server (NTRS)

    Litvin, F. L.; Zhang, J.; Handschuh, R. F.; Coy, J. J.

    1989-01-01

    The topology of several types of modified surfaces of helical gears is proposed. The modified surfaces allow absorption of a linear or almost linear function of transmission errors. These errors are caused by gear misalignment and an improvement of the contact of gear tooth surfaces. Principles and corresponding programs for computer aided simulation of meshing and contact of gears have been developed. The results of this investigation are illustrated with numerical examples.

  9. SUMMARY OF 2009 RHEOLOGY MODIFIER PROGRAM

    SciTech Connect

    Hansen, E.

    2009-12-08

    The overall objective of the EM-31 Rheological Modifiers and Wetting Agents program is to utilize commercially available rheology modifiers to increase the solids fraction of radioactive sludge based waste streams, resulting in an increase in throughput and decreasing the overall processing time. The program first investigates the impact of rheology modifiers on slurry simulants and then utilizes the most effective rheology modifiers on radioactive slurries. The work presented in this document covers the initial investigation of rheology modifier testing with simulants. This task is supported by both the Savannah River National Laboratory (SRNL) and Pacific Northwest National Laboratory (PNNL). The SRNL EM-31 task, for this year, was to investigate the use of rheology modifiers on simulant Defense Waste Processing Facility (DWPF) melter feeds. The task is to determine, based on the impact of the rheology modifier, if there are rheology modifiers that could reduce the water content of the slurry going to the DWPF melter, hence increasing the melt rate by decreasing the water loading. The rheology modifier in essence would allow a higher solids content slurry to have the same type of rheology or pumpability of a lower solids slurry. The modifiers selected in this report were determined based on previous modifiers used in high level waste melter feed simulants, on-going testing performed by counterparts at PNNL, and experiences gain through use of modifiers in other Department of Energy (DOE) processes such as grout processing. There were 12 rheology modifiers selected for testing, covering both organic and inorganic types and they were tested at four different concentrations for a given melter feed. Five different DWPF melter feeds were available and there was adequate material in one of the melter feeds to increase the solids concentration, resulting in a total of six simulants for testing. The mass of melter feed available in each simulant was not adequate for

  10. Simulation of nitrate-concentration variation and estimation of nitrogen-form transformation in groundwater by modified rain-runoff model

    NASA Astrophysics Data System (ADS)

    Hong, N.; Hama, T.; Suenaga, Y.; Huang, X.; Wei, Q.; Kawagoshi, Y.

    2015-12-01

    Groundwater is an important drinking-water source throughout the world. Nitrate is considered as one of the most widespread contaminant in groundwater and some studies have presented that intake of excess amount of nitrate could be associated with several types of disease. Modeling of nitrate-concentration in groundwater and estimation of nitrogen-form transformation by meteorological effects is necessary for countermeasure to nitrate contamination in groundwater. In this research, groundwater-quality tank model (GQTM) coupled with Fuzzy Optimize Method (FOM) and Shuffled Complex Evolution-University of Arizona (SCE-UA) is proposed to simulate NO3- and Cl- concentrations simultaneously. For the simulation, daily precipitation data and weekly data of NO3- and Cl- concentrations at two observation wells in Kumamoto City for three years (2012-2015) were used. The GQTM coupled with FOM and SCE-UA algorithm provided accurate simulation results in the variations of NO3- and Cl- concentrations. Difference in the concentration-variation ratio between NO3- and Cl- suggested that NO3- concentration variation was mainly due to dilution and concentration processes rather than nitrogen transformation by nitrification-denitrification reaction in the both observation wells. This calculation provides a simple and reliable method in nitrification and denitrification process estimation. The GQTM coupled with FOM and SCE-UA must be useful for managing of groundwater supplies in effective and sustainable manner by providing scientific evidence for the risk of groundwater quality.

  11. Influence of the solvent on the self-assembly of a modified amyloid beta peptide fragment. II. NMR and computer simulation investigation.

    PubMed

    Hamley, I W; Nutt, D R; Brown, G D; Miravet, J F; Escuder, B; Rodríguez-Llansola, F

    2010-01-21

    The conformation of a model peptide AAKLVFF based on a fragment of the amyloid beta peptide Abeta16-20, KLVFF, is investigated in methanol and water via solution NMR experiments and molecular dynamics computer simulations. In previous work, we have shown that AAKLVFF forms peptide nanotubes in methanol and twisted fibrils in water. Chemical shift measurements were used to investigate the solubility of the peptide as a function of concentration in methanol and water. This enabled the determination of critical aggregation concentrations. The solubility was lower in water. In dilute solution, diffusion coefficients revealed the presence of intermediate aggregates in concentrated solution, coexisting with NMR-silent larger aggregates, presumed to be beta-sheets. In water, diffusion coefficients did not change appreciably with concentration, indicating the presence mainly of monomers, coexisting with larger aggregates in more concentrated solution. Concentration-dependent chemical shift measurements indicated a folded conformation for the monomers/intermediate aggregates in dilute methanol, with unfolding at higher concentration. In water, an antiparallel arrangement of strands was indicated by certain ROESY peak correlations. The temperature-dependent solubility of AAKLVFF in methanol was well described by a van't Hoff analysis, providing a solubilization enthalpy and entropy. This pointed to the importance of solvophobic interactions in the self-assembly process. Molecular dynamics simulations constrained by NOE values from NMR suggested disordered reverse turn structures for the monomer, with an antiparallel twisted conformation for dimers. To model the beta-sheet structures formed at higher concentration, possible model arrangements of strands into beta-sheets with parallel and antiparallel configurations and different stacking sequences were used as the basis for MD simulations; two particular arrangements of antiparallel beta-sheets were found to be stable, one

  12. Quantum mechanical NMR simulation algorithm for protein-size spin systems

    NASA Astrophysics Data System (ADS)

    Edwards, Luke J.; Savostyanov, D. V.; Welderufael, Z. T.; Lee, Donghan; Kuprov, Ilya

    2014-06-01

    Nuclear magnetic resonance spectroscopy is one of the few remaining areas of physical chemistry for which polynomially scaling quantum mechanical simulation methods have not so far been available. In this communication we adapt the restricted state space approximation to protein NMR spectroscopy and illustrate its performance by simulating common 2D and 3D liquid state NMR experiments (including accurate description of relaxation processes using Bloch-Redfield-Wangsness theory) on isotopically enriched human ubiquitin - a protein containing over a thousand nuclear spins forming an irregular polycyclic three-dimensional coupling lattice. The algorithm uses careful tailoring of the density operator space to only include nuclear spin states that are populated to a significant extent. The reduced state space is generated by analysing spin connectivity and decoherence properties: rapidly relaxing states as well as correlations between topologically remote spins are dropped from the basis set.

  13. Coarse grid shallow water simulations of rainfall-runoff in small catchments with modified friction law to account for unresolved microtopography

    NASA Astrophysics Data System (ADS)

    Özgen, Ilhan; Serrano-Taslim, Miguel; Zhao, Jiaheng; Liang, Dongfang; Hinkelmann, Reinhard

    2016-04-01

    In recent years, the fully dynamic shallow water equations have been successfully used to simulate rainfall-runoff in natural catchments. Hereby, the hydrodynamics of the surface runoff is greatly influenced by local topographical features. Thus, it is desirable to use high-resolution models which resolve the topography of the study area sufficiently. However, high-resolution simulations across catchment scales are often unfeasible due to finite computer resources. In this contribution, the shallow water equations are solved on a coarse resolution, leaving significant topographical features unresolved. The coarsened grid size leads to a smaller cell number and therefore reduces computational cost. The influence of the topography is accounted for with an artificial friction source term which is dependent on the inundation ratio, i.e. the ratio of water depth to roughness height, the slope and two additional parameters, namely a dimensionless friction coefficient and a geometric conveyance parameter. Subgrid scale information is used to determine these parameters. The friction approach is applied in two different ways: (1) a global average roughness height for the entire catchment is calculated and used as input, (2) the roughness height is calculated individually in each cell which introduces additional heterogeneity to the model. In two test cases, the individual roughness height-based approach is compared to results of the global roughness height-based approach and to igh-resolution model results. The comparison shows slight improvement in the results if the roughness height is assigned individually, however overall the improvement is negligible. Both models enable to run the simulations about three orders of magnitude faster than the high-resolution model.

  14. First-principles studies on vacancy-modified interstitial diffusion mechanism of oxygen in nickel, associated with large-scale atomic simulation techniques

    SciTech Connect

    Fang, H. Z.; Shang, S. L.; Wang, Y.; Liu, Z. K.; Alfonso, D.; Alman, D. E.; Shin, Y. K.; Zou, C. Y.; Duin, A. C. T. van; Lei, Y. K.; Wang, G. F.

    2014-01-28

    This paper is concerned with the prediction of oxygen diffusivities in fcc nickel from first-principles calculations and large-scale atomic simulations. Considering only the interstitial octahedral to tetrahedral to octahedral minimum energy pathway for oxygen diffusion in fcc lattice, greatly underestimates the migration barrier and overestimates the diffusivities by several orders of magnitude. The results indicate that vacancies in the Ni-lattice significantly impact the migration barrier of oxygen in nickel. Incorporation of the effect of vacancies results in predicted diffusivities consistent with available experimental data. First-principles calculations show that at high temperatures the vacancy concentration is comparable to the oxygen solubility, and there is a strong binding energy and a redistribution of charge density between the oxygen atom and vacancy. Consequently, there is a strong attraction between the oxygen and vacancy in the Ni lattice, which impacts diffusion.

  15. Enhancement of osteogenic differentiation and proliferation in human mesenchymal stem cells by a modified low intensity ultrasound stimulation under simulated microgravity.

    PubMed

    Uddin, Sardar M Z; Qin, Yi-Xian

    2013-01-01

    Adult stem cells can differentiate into multiple lineages depending on their exposure to differing biochemical and biomechanical inductive factors. Lack of mechanical signals due to disuse can inhibit osteogenesis and induce adipogenesis of mesenchymal stem cells (MSCs). Long-term bed rest due to both brain/spinal cord injury and space travel can lead to disuse osteoporosis that is in part caused by a reduced number of osteoblasts. Thus, it is essential to provide proper mechanical stimulation for cellular viability and osteogenesis, particularly under disuse conditions. The objective of this study was to examine the effects of low intensity pulsed ultrasound (LIPUS) on the osteogenic differentiation of adipose-derived human stem cells (Ad-hMSC) in simulated microgravity conditions. Cells were cultured in a 1D clinostat to simulate microgravity (SMG) and treated with LIPUS at 30mW/cm(2) for 20 min/day. It was hypothesized that the application of LIPUS to SMG cultures would restore osteogenesis in Ad-hMSCs. The results showed significant increases in ALP, OSX, RANKL, RUNX2, and decreases in OPG in LIPUS treated SMG cultures of Ad-MSC compared to non-treated cultures. LIPUS also restored OSX, RUNX2 and RANKL expression in osteoblast cells. SMG significantly reduced ALP positive cells by 70% (p<0.01) and ALP activity by 22% (p<0.01), while LIPUS treatment restored ALP positive cell number and activity to equivalence with normal gravity controls. Extracellular matrix collagen and mineralization was assessed by Sirius red and Alizarin red staining, respectively. SMG cultures showed little or no collagen or mineralization, but LIPUS treatment restored collagen content to 50% (p<0.001) and mineralization by 45% (p<0.001) in LIPUS treated-SMG cultures relative to SMG-only cultures. The data suggest that LIPUS treatment can restore normal osteogenic differentiation of MSCs from disuse by daily short duration stimulation. PMID:24069248

  16. Oxidation of elemental mercury by modified spent TiO2-based SCR-DeNOx catalysts in simulated coal-fired flue gas.

    PubMed

    Zhao, Lingkui; Li, Caiting; Zhang, Xunan; Zeng, Guangming; Zhang, Jie; Xie, Yin'e

    2016-01-01

    In order to reduce the costs, the recycle of spent TiO2-based SCR-DeNOx catalysts were employed as a potential catalytic support material for elemental mercury (Hg(0)) oxidation in simulated coal-fired flue gas. The catalytic mechanism for simultaneous removal of Hg(0) and NO was also investigated. The catalysts were characterized by Brunauer-Emmett-Teller (BET), scanning electron microscope (SEM), X-ray diffraction (XRD), and X-ray photoelectron spectroscopy (XPS) method. Results indicated that spent TiO2-based SCR-DeNOx catalyst supported Ce-Mn mixed oxides catalyst (CeMn/SCR1) was highly active for Hg(0) oxidation at low temperatures. The Ce1.00Mn/SCR1 performed the best catalytic activities, and approximately 92.80% mercury oxidation efficiency was obtained at 150 °C. The inhibition effect of NH3 on Hg(0) oxidation was confirmed in that NH3 consumed the surface oxygen. Moreover, H2O inhibited Hg(0) oxidation while SO2 had a promotional effect with the aid of O2. The XPS results illustrated that the surface oxygen was responsible for Hg(0) oxidation and NO conversion. Besides, the Hg(0) oxidation and NO conversion were thought to be aided by synergistic effect between the manganese and cerium oxides. PMID:26370819

  17. Hot flue-gas spiking and recovery study for tetrachlorodibenzodioxins (TCDD) using Modified Method 5 and SASS (Source Assessment Sampling System) sampling with a simulated incinerator. Final report, May 1981-February 1982

    SciTech Connect

    Cooke, M.; DeRoos, F.; Rising, B.

    1984-10-01

    The report gives results of an evaluation of the sampling and analysis of ultratrace levels of dibenzodioxins using EPA's recommended source sampling procedures (Modified Method 5 (MM5) train and the Source Assessment Sampling System--SASS). A gas-fired combustion system was used to simulate incineration flue gas, and a precision liquid injection system was designed for the program. The precision liquid injector was used to administer dilute solutions of 1,2,3,4-tetrachlorodibenzo-p-dioxin (1,2,3,4-TCDD) directly into a hot--260C (500F)--flue gas stream. Injections occurred continuously during the sampling episode so that very low gas-phase concentrations of 1,2,3,4-TCDD were continuously mixed with the flue gases. Recoveries were measured for eight burn experiments. For all but one, the recoveries could be considered quantitative, demonstrating efficient collection by the EPA sampling systems. In one study, the components and connecting lines from a sampling device were analyzed separately to show where the 1,2,3,4-TCDD deposited in the train.

  18. Review Of Rheology Modifiers For Hanford Waste

    SciTech Connect

    Pareizs, J. M.

    2013-09-30

    As part of Savannah River National Laboratory (SRNL)'s strategic development scope for the Department of Energy - Office of River Protection (DOE-ORP) Hanford Tank Waste Treatment and Immobilization Plant (WTP) waste feed acceptance and product qualification scope, the SRNL has been requested to recommend candidate rheology modifiers to be evaluated to adjust slurry properties in the Hanford Tank Farm. SRNL has performed extensive testing of rheology modifiers for use with Defense Waste Processing Facility (DWPF) simulated melter feed - a high undissolved solids (UDS) mixture of simulated Savannah River Site (SRS) Tank Farm sludge, nitric and formic acids, and glass frit. A much smaller set of evaluations with Hanford simulated waste have also been completed. This report summarizes past work and recommends modifiers for further evaluation with Hanford simulated wastes followed by verification with actual waste samples. Based on the review of available data, a few compounds/systems appear to hold the most promise. For all types of evaluated simulated wastes (caustic Handford tank waste and DWPF processing samples with pH ranging from slightly acidic to slightly caustic), polyacrylic acid had positive impacts on rheology. Citric acid also showed improvement in yield stress on a wide variety of samples. It is recommended that both polyacrylic acid and citric acid be further evaluated as rheology modifiers for Hanford waste. These materials are weak organic acids with the following potential issues: The acidic nature of the modifiers may impact waste pH, if added in very large doses. If pH is significantly reduced by the modifier addition, dissolution of UDS and increased corrosion of tanks, piping, pumps, and other process equipment could occur. Smaller shifts in pH could reduce aluminum solubility, which would be expected to increase the yield stress of the sludge. Therefore, it is expected that use of an acidic modifier would be limited to concentrations that do not

  19. Stellar oscillations in modified gravity

    NASA Astrophysics Data System (ADS)

    Sakstein, Jeremy

    2013-12-01

    Starting from the equations of modified gravity hydrodynamics, we derive the equations of motion governing linear, adiabatic, radial perturbations of stars in scalar-tensor theories. There are two new features: first, the eigenvalue equation for the period of stellar oscillations is modified such that the eigenfrequencies are always larger than predicted by general relativity. Second, the general relativity condition for stellar instability is altered so that the adiabatic index can fall below 4/3 before unstable modes appear. Stars are more stable in modified gravity theories. Specializing to the case of chameleonlike theories, we investigate these effects numerically using both polytropic Lane-Emden stars and models coming from modified gravity stellar structure simulations. We find that the change in the oscillation period of Cepheid star models can be as large as 30% for order-one matter couplings and the change in the inferred distance using the period-luminosity relation can be up to three times larger than if one had only considered the modified equilibrium structure. We discuss the implications of these results for recent and upcoming astrophysical tests and estimate that previous methods can produce new constraints such that the modifications are screened in regions of Newtonian potential of O(10-8).

  20. Colorimetric response of dithizone product and hexadecyl trimethyl ammonium bromide modified gold nanoparticle dispersion to 10 types of heavy metal ions: understanding the involved molecules from experiment to simulation.

    PubMed

    Leng, Yumin; Li, Yonglong; Gong, An; Shen, Zheyu; Chen, Liang; Wu, Aiguo

    2013-06-25

    A new kind of analytical reagent, hexadecyl trimethyl ammonium bromide (CTAB), and dithizone product-modified gold nanoparticle dispersion, is developed for colorimetric response to 10 types of heavy metal ions (M(n+)), including Cr(VI), Cr(3+), Mn(2+), Co(2+), Ni(2+), Cu(2+), Zn(2+), Cd(2+), Hg(2+), and Pb(2+). The color change of the modified gold nanoparticle dispersion is instantaneous and distinct for Mn(2+), Co(2+), Ni(2+), Cu(2+), Zn(2+), Cd(2+), Hg(2+), and Pb(2+). The color change results from the multiple reasons, such as electronic transitions, cation-π interactions, formation of coordination bonds, and M(n+)-induced aggregation of gold nanoparticles (AuNPs). The different combining capacity of heavy metal ions to modifiers results in the different broadening and red-shifting of the plasmon peak of modified AuNPs. In addition, Cr(VI), Cu(2+), Co(2+), Ni(2+), and Mn(2+) cause the new UV-vis absorption peaks in the region of 360-460 nm. The interactions between the modifiers and AuNPs, and between the modifiers and M(n+), are investigated by using Fourier transform infrared spectroscopy and X-ray photoelectron spectroscopy. The results confirm that AuNPs are modified by CTAB and dithizone products through electrostatic interactions and Au-S bonds, respectively, and the M(n+)-N bonds form between M(n+) and dithizone products. Furthermore, the experimental and density functional theory calculated IR spectra prove that dithizone reacts with NaOH to produce C6H5O(-) and [SCH2N4](2-). The validation of this method is carried out by analysis of heavy metal ions in tap water. PMID:23724944

  1. Parallel Atomistic Simulations

    SciTech Connect

    HEFFELFINGER,GRANT S.

    2000-01-18

    Algorithms developed to enable the use of atomistic molecular simulation methods with parallel computers are reviewed. Methods appropriate for bonded as well as non-bonded (and charged) interactions are included. While strategies for obtaining parallel molecular simulations have been developed for the full variety of atomistic simulation methods, molecular dynamics and Monte Carlo have received the most attention. Three main types of parallel molecular dynamics simulations have been developed, the replicated data decomposition, the spatial decomposition, and the force decomposition. For Monte Carlo simulations, parallel algorithms have been developed which can be divided into two categories, those which require a modified Markov chain and those which do not. Parallel algorithms developed for other simulation methods such as Gibbs ensemble Monte Carlo, grand canonical molecular dynamics, and Monte Carlo methods for protein structure determination are also reviewed and issues such as how to measure parallel efficiency, especially in the case of parallel Monte Carlo algorithms with modified Markov chains are discussed.

  2. Biological response modifiers

    SciTech Connect

    Weller, R.E.

    1991-10-01

    Much of what used to be called immunotherapy is now included in the term biological response modifiers. Biological response modifiers (BRMs) are defined as those agents or approaches that modify the relationship between the tumor and host by modifying the host's biological response to tumor cells with resultant therapeutic effects.'' Most of the early work with BRMs centered around observations of spontaneous tumor regression and the association of tumor regression with concurrent bacterial infections. The BRM can modify the host response in the following ways: Increase the host's antitumor responses through augmentation and/or restoration of effector mechanisms or mediators of the host's defense or decrease the deleterious component by the host's reaction; Increase the host's defenses by the administration of natural biologics (or the synthetic derivatives thereof) as effectors or mediators of an antitumor response; Augment the host's response to modified tumor cells or vaccines, which might stimulate a greater response by the host or increase tumor-cell sensitivity to an existing response; Decrease the transformation and/or increase differentiation (maturation) of tumor cells; or Increase the ability of the host to tolerate damage by cytotoxic modalities of cancer treatment.

  3. Biological response modifiers

    SciTech Connect

    Weller, R.E.

    1988-10-01

    Much of what used to be called immunotherapy is now included in the term biological response modifiers. Biological response modifiers (BRMs) are those agents or approaches that modify the relationship between the tumor and host by modifying the host's biological response to tumor cells with resultant therapeutic effects. Most of the early work with BRMs centered around observations of spontaneous tumor regression and the association of tumor regression with concurrent bacterial infections. The BRM can modify the host response by increasing the host's antitumor responses through augmentation and/or restoration of effector mechanisms or mediators of the host's defense or decrease the deleterious component by the host's reaction, increasing the host's defenses by the administration of natural biologics (or the synthetic derivatives thereof) as effectors or mediators of an antitumor response, augmenting the host's response to modified tumor cells or vaccines, which might stimulate a greater response by the host or increase tumor-cell sensitivity to an existing response, decreasing the transformation and/or increase differentiation (maturation) of tumor cells, or increasing the ability of the host to tolerate damage by cytotoxic modalities of cancer treatment.

  4. The modified ASEP as a model of ideal gas

    NASA Astrophysics Data System (ADS)

    Mironov, D.; Sossinsky, A.

    2015-01-01

    A modified version of the ASEP model is interpreted as a two-dimensional model of ideal gas. Its properties are studied by simulating its behavior in different situations, using an animation program designed for that purpose.

  5. Aminoglycoside Modifying Enzymes

    PubMed Central

    Ramirez, Maria S.; Tolmasky, Marcelo E.

    2010-01-01

    Aminoglycosides have been an essential component of the armamentarium in the treatment of life-threatening infections. Unfortunately, their efficacy has been reduced by the surge and dissemination of resistance. In some cases the levels of resistance reached the point that rendered them virtually useless. Among many known mechanisms of resistance to aminoglycosides, enzymatic modification is the most prevalent in the clinical setting. Aminoglycoside modifying enzymes catalyze the modification at different −OH or −NH2 groups of the 2-deoxystreptamine nucleus or the sugar moieties and can be nucleotidyltranferases, phosphotransferases, or acetyltransferases. The number of aminoglycoside modifying enzymes identified to date as well as the genetic environments where the coding genes are located is impressive and there is virtually no bacteria that is unable to support enzymatic resistance to aminoglycosides. Aside from the development of new aminoglycosides refractory to as many as possible modifying enzymes there are currently two main strategies being pursued to overcome the action of aminoglycoside modifying enzymes. Their successful development would extend the useful life of existing antibiotics that have proven effective in the treatment of infections. These strategies consist of the development of inhibitors of the enzymatic action or of the expression of the modifying enzymes. PMID:20833577

  6. Spring bloom community change modifies carbon pathways and C : N : P : Chl a stoichiometry of coastal material fluxes

    NASA Astrophysics Data System (ADS)

    Spilling, K.; Kremp, A.; Klais, R.; Olli, K.; Tamminen, T.

    2014-08-01

    Diatoms and dinoflagellates are major bloom-forming phytoplankton groups competing for resources in the oceans and coastal seas. Recent evidence suggests that their competition is significantly affected by climatic factors under ongoing change, modifying especially the conditions for cold-water, spring bloom communities in temperate and arctic regions. We investigated the effects of phytoplankton community composition on spring bloom carbon flows and nutrient stoichiometry in multi-year mesocosm experiments. Comparison of differing communities showed that community structure significantly affected C accumulation parameters, with highest particulate organic carbon (POC) build-up and dissolved organic carbon (DOC) release in diatom-dominated communities. In terms of inorganic nutrient drawdown and bloom accumulation phase, the dominating groups behaved as functional surrogates. Dominance patterns, however, significantly affected C : N : P : Chl a ratios over the whole bloom event: when diatoms were dominant, these ratios increased compared to dinoflagellate dominance or mixed communities. Diatom-dominated communities sequestered carbon up to 3.6-fold higher than the expectation based on the Redfield ratio, and 2-fold higher compared to dinoflagellate dominance. To our knowledge, this is the first experimental report of consequences of climatically driven shifts in phytoplankton dominance patterns for carbon sequestration and related biogeochemical cycles in coastal seas. Our results also highlight the need for remote sensing technologies with taxonomical resolution, as the C : Chl a ratio was strongly dependent on community composition and bloom stage. Climate-driven changes in phytoplankton dominance patterns will have far-reaching consequences for major biogeochemical cycles and need to be considered in climate change scenarios for marine systems.

  7. Spring bloom community change modifies carbon pathways and C : N : P : Chl a stoichiometry of coastal material fluxes

    NASA Astrophysics Data System (ADS)

    Spilling, K.; Kremp, A.; Klais, R.; Olli, K.; Tamminen, T.

    2014-12-01

    Diatoms and dinoflagellates are major bloom-forming phytoplankton groups competing for resources in the oceans and coastal seas. Recent evidence suggests that their competition is significantly affected by climatic factors under ongoing change, modifying especially the conditions for cold-water, spring bloom communities in temperate and Arctic regions. We investigated the effects of phytoplankton community composition on spring bloom carbon flows and nutrient stoichiometry in multiyear mesocosm experiments. Comparison of differing communities showed that community structure significantly affected C accumulation parameters, with highest particulate organic carbon (POC) buildup and dissolved organic carbon (DOC) release in diatom-dominated communities. In terms of inorganic nutrient drawdown and bloom accumulation phase, the dominating groups behaved as functional surrogates. Dominance patterns, however, significantly affected C : N : P : Chl a ratios over the whole bloom event: when diatoms were dominant, these ratios increased compared to dinoflagellate dominance or mixed communities. Diatom-dominated communities sequestered carbon up to 3.6-fold higher than the expectation based on the Redfield ratio, and 2-fold higher compared to dinoflagellate dominance. To our knowledge, this is the first experimental report of consequences of climatically driven shifts in phytoplankton dominance patterns for carbon sequestration and related biogeochemical cycles in coastal seas. Our results also highlight the need for remote sensing technologies with taxonomical resolution, as the C : Chl a ratio was strongly dependent on community composition and bloom stage. Climate-driven changes in phytoplankton dominance patterns will have far-reaching consequences for major biogeochemical cycles and need to be considered in climate change scenarios for marine systems.

  8. Error Analysis of Modified Langevin Dynamics

    NASA Astrophysics Data System (ADS)

    Redon, Stephane; Stoltz, Gabriel; Trstanova, Zofia

    2016-06-01

    We consider Langevin dynamics associated with a modified kinetic energy vanishing for small momenta. This allows us to freeze slow particles, and hence avoid the re-computation of inter-particle forces, which leads to computational gains. On the other hand, the statistical error may increase since there are a priori more correlations in time. The aim of this work is first to prove the ergodicity of the modified Langevin dynamics (which fails to be hypoelliptic), and next to analyze how the asymptotic variance on ergodic averages depends on the parameters of the modified kinetic energy. Numerical results illustrate the approach, both for low-dimensional systems where we resort to a Galerkin approximation of the generator, and for more realistic systems using Monte Carlo simulations.

  9. Error Analysis of Modified Langevin Dynamics

    NASA Astrophysics Data System (ADS)

    Redon, Stephane; Stoltz, Gabriel; Trstanova, Zofia

    2016-08-01

    We consider Langevin dynamics associated with a modified kinetic energy vanishing for small momenta. This allows us to freeze slow particles, and hence avoid the re-computation of inter-particle forces, which leads to computational gains. On the other hand, the statistical error may increase since there are a priori more correlations in time. The aim of this work is first to prove the ergodicity of the modified Langevin dynamics (which fails to be hypoelliptic), and next to analyze how the asymptotic variance on ergodic averages depends on the parameters of the modified kinetic energy. Numerical results illustrate the approach, both for low-dimensional systems where we resort to a Galerkin approximation of the generator, and for more realistic systems using Monte Carlo simulations.

  10. Modified Faraday cup

    DOEpatents

    Elmer, John W.; Teruya, Alan T.; O'Brien, Dennis W.

    1996-01-01

    A tomographic technique for measuring the current density distribution in electron beams using electron beam profile data acquired from a modified Faraday cup to create an image of the current density in high and low power beams. The modified Faraday cup includes a narrow slit and is rotated by a stepper motor and can be moved in the x, y and z directions. The beam is swept across the slit perpendicular thereto and controlled by deflection coils, and the slit rotated such that waveforms are taken every few degrees form 0.degree. to 360.degree. and the waveforms are recorded by a digitizing storage oscilloscope. Two-din-tensional and three-dimensional images of the current density distribution in the beam can be reconstructed by computer tomography from this information, providing quantitative information about the beam focus and alignment.

  11. Modified Faraday cup

    DOEpatents

    Elmer, J.W.; Teruya, A.T.; O`Brien, D.W.

    1996-09-10

    A tomographic technique for measuring the current density distribution in electron beams using electron beam profile data acquired from a modified Faraday cup to create an image of the current density in high and low power beams is disclosed. The modified Faraday cup includes a narrow slit and is rotated by a stepper motor and can be moved in the x, y and z directions. The beam is swept across the slit perpendicular thereto and controlled by deflection coils, and the slit rotated such that waveforms are taken every few degrees from 0{degree} to 360{degree} and the waveforms are recorded by a digitizing storage oscilloscope. Two-dimensional and three-dimensional images of the current density distribution in the beam can be reconstructed by computer tomography from this information, providing quantitative information about the beam focus and alignment. 12 figs.

  12. Genetically modified bacteriophages.

    PubMed

    Sagona, Antonia P; Grigonyte, Aurelija M; MacDonald, Paul R; Jaramillo, Alfonso

    2016-04-18

    Phages or bacteriophages, viruses that infect and replicate inside bacteria, are the most abundant microorganisms on earth. The realization that antibiotic resistance poses a substantial risk to the world's health and global economy is revitalizing phage therapy as a potential solution. The increasing ease by which phage genomes can be modified, owing to the influx of new technologies, has led to an expansion of their natural capabilities, and a reduced dependence on phage isolation from environmental sources. This review will discuss the way synthetic biology has accelerated the construction of genetically modified phages and will describe the wide range of their applications. It will further provide insight into the societal and economic benefits that derive from the use of recombinant phages in various sectors, from health to biodetection, biocontrol and the food industry. PMID:26906932

  13. Modified entropic force

    SciTech Connect

    Gao Changjun

    2010-04-15

    The theory of statistical thermodynamics tells us the equipartition law of energy does not hold in the limit of very low temperatures. It is found the Debye model is very successful in explaining the experimental results for most of the solid objects. Motivated by this fact, we modify the entropic force formula which is proposed very recently. Since the Unruh temperature is proportional to the strength of the gravitational field, so the modified entropic force formula is an extension of the Newtonian gravity to the weak field. On the contrary, general relativity extends Newtonian gravity to the strong field case. Corresponding to Debye temperature, there exists a Debye acceleration g{sub D}. It is found the Debye acceleration is g{sub D}=10{sup -15} N kg{sup -1}. This acceleration is very much smaller than the gravitational acceleration 10{sup -4} N kg{sup -1} which is felt by Neptune and the gravitational acceleration 10{sup -10} N kg{sup -1} felt by the Sun. Therefore, the modified entropic force can be very well approximated by the Newtonian gravity in the Solar System and in the Galaxy. With this Debye acceleration, we find the current cosmic speeding up can be explained without invoking any kind of dark energy.

  14. Confidentiality: a modified value.

    PubMed Central

    Emson, H E

    1988-01-01

    In its original expression as a medical value confidentiality may have been absolute; this concept has become eroded by patient consent, legal actions and change in the climate of public opinion. In particular requirements arising out of legal statutes and common law judgements have greatly modified the confidentiality of the doctor-patient relationship in societies deriving their law from English origins. Despite this, confidentiality remains a value which the physician must strive to preserve. He cannot however do this without considering its effect upon possible innocent third parties. PMID:3392723

  15. Histone Modifiers in Cancer

    PubMed Central

    Cohen, Idan; Poręba, Elżbieta; Kamieniarz, Kinga; Schneider, Robert

    2011-01-01

    Covalent modifications of histones can regulate all DNA-dependent processes. In the last few years, it has become more and more evident that histone modifications are key players in the regulation of chromatin states and dynamics as well as in gene expression. Therefore, histone modifications and the enzymatic machineries that set them are crucial regulators that can control cellular proliferation, differentiation, plasticity, and malignancy processes. This review discusses the biology and biochemistry of covalent histone posttranslational modifications (PTMs) and evaluates the dual role of their modifiers in cancer: as oncogenes that can initiate and amplify tumorigenesis or as tumor suppressors. PMID:21941619

  16. Surface modified aerogel monoliths

    NASA Technical Reports Server (NTRS)

    Leventis, Nicholas (Inventor); Johnston, James C. (Inventor); Kuczmarski, Maria A. (Inventor); Meador, Mary Ann B. (Inventor)

    2013-01-01

    This invention comprises reinforced aerogel monoliths such as silica aerogels having a polymer coating on its outer geometric surface boundary, and to the method of preparing said aerogel monoliths. The polymer coatings on the aerogel monoliths are derived from polymer precursors selected from the group consisting of isocyanates as a precursor, precursors of epoxies, and precursors of polyimides. The coated aerogel monoliths can be modified further by encapsulating the aerogel with the polymer precursor reinforced with fibers such as carbon or glass fibers to obtain mechanically reinforced composite encapsulated aerogel monoliths.

  17. Modifying Radiation Damage

    PubMed Central

    Kim, Kwanghee; McBride, William H.

    2011-01-01

    Radiation leaves a fairly characteristic footprint in biological materials, but this is rapidly all but obliterated by the canonical biological responses to the radiation damage. The innate immune recognition systems that sense “danger” through direct radiation damage and through associated collateral damage set in motion a chain of events that, in a tissue compromised by radiation, often unwittingly result in oscillating waves of molecular and cellular responses as tissues attempt to heal. Understanding “nature’s whispers” that inform on these processes will lead to novel forms of intervention targeted more precisely towards modifying them in an appropriate and timely fashion so as to improve the healing process and prevent or mitigate the development of acute and late effects of normal tissue radiation damage, whether it be accidental, as a result of a terrorist incident, or of therapeutic treatment of cancer. Here we attempt to discuss some of the non-free radical scavenging mechanisms that modify radiation responses and comment on where we see them within a conceptual framework of an evolving radiation-induced lesion. PMID:20583981

  18. Absorption lineshapes of molecular aggregates revisited

    SciTech Connect

    Gelzinis, Andrius; Valkunas, Leonas; Abramavicius, Darius

    2015-04-21

    Linear absorption is the most basic optical spectroscopy technique that provides information about the electronic and vibrational degrees of freedom of molecular systems. In simulations of absorption lineshapes, often diagonal fluctuations are included using the cumulant expansion, and the off-diagonal fluctuations are accounted for either perturbatively, or phenomenologically. The accuracy of these methods is limited and their range of validity is still questionable. In this work, a systematic study of several such methods is presented by comparing the lineshapes with exact results. It is demonstrated that a non-Markovian theory for off-diagonal fluctuations, termed complex time dependent Redfield theory, gives good agreement with exact lineshapes over a wide parameter range. This theory is also computationally efficient. On the other hand, accounting for the off-diagonal fluctuations using the modified Redfield lifetimes was found to be inaccurate.

  19. Fast route to nonlinear clustering statistics in modified gravity theories

    NASA Astrophysics Data System (ADS)

    Winther, Hans A.; Ferreira, Pedro G.

    2015-06-01

    We propose a simple and computationally fast method for performing N -body simulations for a large class of modified gravity theories with a screening mechanism such as chameleons, symmetrons, and Galileons. By combining the linear Klein-Gordon equation with a screening factor, calculated from analytical solutions of spherical symmetric configurations, we obtain a modified field equation of which the solution is exact in the linear regime while at the same time taking screening into account on nonlinear scales. The resulting modified field equation remains linear and can be solved just as quickly as the Poisson equation without any of the convergence problems that can arise when solving the full equation. We test our method with N -body simulations and find that it compares remarkably well with full simulations well into the nonlinear regime.

  20. Time domain analog circuit simulation

    NASA Astrophysics Data System (ADS)

    Fijnvandraat, J. G.; Houben, S. H. M. J.; Ter Maten, E. J. W.; Peters, J. M. F.

    2006-01-01

    Recent developments of new methods for simulating electric circuits are described. Emphasis is put on methods that fit existing datastructures for backward differentiation formulae methods. These methods can be modified to apply to hierarchically organized datastructures, which allows for efficient simulation of large designs of circuits in the electronics industry.

  1. Modified Composite Materials Workshop

    NASA Technical Reports Server (NTRS)

    Dicus, D. L. (Compiler)

    1978-01-01

    The reduction or elimination of the hazard which results from accidental release of graphite fibers from composite materials was studied at a workshop. At the workshop, groups were organized to consider six topics: epoxy modifications, epoxy replacement, fiber modifications, fiber coatings and new fibers, hybrids, and fiber release testing. Because of the time required to develop a new material and acquire a design data base, most of the workers concluded that a modified composite material would require about four to five years of development and testing before it could be applied to aircraft structures. The hybrid working group considered that some hybrid composites which reduce the risk of accidental fiber release might be put into service over the near term. The fiber release testing working group recommended a coordinated effort to define a suitable laboratory test.

  2. Chemically modified polypyrrole

    SciTech Connect

    Inagaki, T.; Skotheim, T.A.; Lee, H.S.; Okamoto, Y.; Samuelson, L.; Tripathy, S.

    1988-01-01

    Polypyrrole (PPy) films have been systematically modified with electroactive groups in the ..beta..-position to design electrode materials with specific electrochemical and surface active properties. Electrochemical copolymerization of pyrrole and 3-(6-ferrocenyl,6-hydroxyhexyl)pyrrole (P-6-Fc) yields a ferrocene functionalized polypyrrole with a controlled amount to ferrocene functionalization. And also, copolymers of pyrrole and 3-(4-(2,5- dimethoxyphenyl)butyl)pyrrole (P-MP) can be made by electrochemical polymerization and converted to the copolymers containing pH dependent electroactive hydroquinone moieties. Derivatized pyrroles have also been incorporated into Langmuir-Blodgett film structures. The surface pressure-area isotherms of 3-(13-ferrocenyl,13-hydroxytridecy)pyrrole (P-13-Fc) and the mixed monolayer of P-13-Fc and 3-n-hexadecylpyrrole (HDP) are shown. 17 refs., 4 figs.

  3. Modified clay sorbents

    DOEpatents

    Fogler, H. Scott; Srinivasan, Keeran R.

    1990-01-01

    A novel modified clay sorbent and method of treating industrial effluents to remove trace pollutants, such as dioxins, biphenyls, and polyaromatics such as benzo(a)pyrene and pentachlorophenol. The novel clay sorbent has a composite structure in which the interlayer space of an expandable clay, such as smectite, is filled with polyvalent or multivalent inorganic cations which forces weaker surfactant cations to locate on the surface of the clay in such an orientation that the resulting composite is hydrophilic in nature. A specific example is cetylpyridinium-hydroxy aluminum-montmorillonite. In certain embodiments, a non-expanding clay, such as kaolinite, is used and surfactant cations are necessarily located on an external surface of the clay. A specific example is cetylpyridinium-kaolinite.

  4. [The modified Lapidus arthrodesis].

    PubMed

    Trnka, H-J; Hofstätter, S

    2005-08-01

    For the correction of hallux valgus, as one of the most common deformities of the lower limbs, a modified Lapidus arthrodesis is applied at the base of the hallux. After using a lateral tissue technique with medial capsular reefing, a general arthrodesis of the tarsometatarsal 1 joint is carried out. An unstable hallux is the indication for a classic Lapidus arthrodesis. Before determination of the indication, an exact clinical x-ray examination should be made in the dorsoplanar position as well as laterally standing. Complications associated with the Lapidus arthrodesis are postoperative metatarsalgia and pseudoarthrosis. Advantages of this technique are, for example, a high correction potential and better healing, although the surgical technique and post-operative care are more time consuming than for other methods. PMID:16028050

  5. Accurate method of modeling cluster scaling relations in modified gravity

    NASA Astrophysics Data System (ADS)

    He, Jian-hua; Li, Baojiu

    2016-06-01

    We propose a new method to model cluster scaling relations in modified gravity. Using a suite of nonradiative hydrodynamical simulations, we show that the scaling relations of accumulated gas quantities, such as the Sunyaev-Zel'dovich effect (Compton-y parameter) and the x-ray Compton-y parameter, can be accurately predicted using the known results in the Λ CDM model with a precision of ˜3 % . This method provides a reliable way to analyze the gas physics in modified gravity using the less demanding and much more efficient pure cold dark matter simulations. Our results therefore have important theoretical and practical implications in constraining gravity using cluster surveys.

  6. Analytic and numerical studies of the modified betatron. [Kiloamp beams

    SciTech Connect

    Hughes, T.P.; Campbell, M.M.; Godfrey, B.B.

    1983-08-01

    The modified betatron concept has been proposed as a means of accelerating high current (kiloamp) electron beams to high energy. This device employs a toroidal magnetic field to overcome the space-charge limit on the current in a conventional betatron at low energy. In this paper, the authors look at the injection, equilibrium and stability of the modified betatron. The main emphasis is on stability. An analytic dispersion relation is derived using a cold-fluid model of the beam. The results are compared to three-dimensional simulations performed with the electromagnetic PIC code IVORY. The nonlinear development of the negative mass instability is followed in the simulations.

  7. Modified Sigmund sputtering theory: isotopic puzzle

    NASA Astrophysics Data System (ADS)

    Zhang, Z. L.; Zhang, L.

    2005-05-01

    The theory of anisotropic sputtering proposed by Zhang [Z.L. Zhang, Phys. Rev. B 71 026101 (2005).] and [Z.L. Zhang and L. Zhang, Radiat. Eff. Defects Solids 159(5) 301 (2004).] has been generalized to sputtering of isotopic mixtures. The present theory (modified Sigmund theory) has been shown to fit numerous simulations and experimental measurements, including energy and angular distribution of sputtered atoms. In particular, the theory has successfully solved the isotope puzzle of sputtering induced by low energy and heavy ion bombardment.

  8. On a modified electrodynamics

    PubMed Central

    Reiss, H.R.

    2012-01-01

    A modification of electrodynamics is proposed, motivated by previously unremarked paradoxes that can occur in the standard formulation. It is shown by specific examples that gauge transformations exist that radically alter the nature of a problem, even while maintaining the values of many measurable quantities. In one example, a system with energy conservation is transformed to a system where energy is not conserved. The second example possesses a ponderomotive potential in one gauge, but this important measurable quantity does not appear in the gauge-transformed system. A resolution of the paradoxes comes from noting that the change in total action arising from the interaction term in the Lagrangian density cannot always be neglected, contrary to the usual assumption. The problem arises from the information lost by employing an adiabatic cutoff of the field. This is not necessary. Its replacement by a requirement that the total action should not change with a gauge transformation amounts to a supplementary condition for gauge invariance that can be employed to preserve the physical character of the problem. It is shown that the adiabatic cutoff procedure can also be eliminated in the construction of quantum transition amplitudes, thus retaining consistency between the way in which asymptotic conditions are applied in electrodynamics and in quantum mechanics. The ‘gauge-invariant electrodynamics’ of Schwinger is shown to depend on an ansatz equivalent to the condition found here for maintenance of the ponderomotive potential in a gauge transformation. Among the altered viewpoints required by the modified electrodynamics, in addition to the rejection of the adiabatic cutoff, is the recognition that the electric and magnetic fields do not completely determine a physical problem, and that the electromagnetic potentials supply additional information that is required for completeness of electrodynamics. PMID:23105173

  9. Spin-modified catalysis

    SciTech Connect

    Choudhary, R.; Manchanda, P.; Enders, A.; Balamurugan, B.; Sellmyer, D. J.; Skomski, R.; Kashyap, A.; Sykes, E. C. H.

    2015-05-07

    First-principle calculations are used to explore the use of magnetic degrees of freedom in catalysis. We use the Vienna Ab-Initio Simulation Package to investigate both L1{sub 0}-ordered FePt and CoPt bulk materials and perform supercell calculations for FePt nanoclusters containing 43 atoms. As the catalytic activity of transition-metal elements and alloys involves individual d levels, magnetic alloying strongly affects the catalytic performance, because it leads to shifts in the local densities of states and to additional peaks due to magnetic-moment formation. The peak shift persists in nanoparticles but is surface-site specific and therefore depends on cluster size. Our research indicates that small modifications in stoichiometry and cluster size are a useful tool in the search for new catalysts.

  10. Rheological Modifier Testing with DWPF Process Slurries

    SciTech Connect

    MICHAEL, STONE

    2004-02-01

    Rheological modification agents were tested on simulated SRAT and SME products to determine if a suitable agent could be found for the DWPF process slurries. The agents tested were dispersants that lower the rheological properties of slurries by preventing agglomerization. Dolapix CE64, an ethylene glycol, and Disperse-Ayd W28, a polyacrylate, were the most effective dispersants tested. Further evaluation and testing should be performed on Dolapix CE64 and Disperse-Ayd W28 to determine if implementation is possible in DWPF. The initial phase of future work will include optimization of the rheology modifier by the Illinois Institute of Technology (IIT) and development of a maximum concentration limit for the rheology modifiers. IIT has been commissioned to evaluate the properties of these chemicals to determine if the chemical makeup can be optimized to enhance the properties of these modifiers. An initial concentration limit based upon the DWPF flammability limit and other constraints should be calculated to determine the potential downstream impacts.

  11. Organic intercalation of structure modified vermiculite.

    PubMed

    Wu, Nian; Wu, Limei; Liao, Libing; Lv, Guocheng

    2015-11-01

    The experiment used cationic surfactants of different chain lengths to intercalate structure modified vermiculites. The influences of structure modification, chain length and dosage of surfactants on the intercalation behavior of vermiculites were studied, and intercalation mechanism and features of interlayer chemical reactions were discussed. Results indicate that structure modified vermiculites with different layer charge have different intercalation behavior. The basal spacing of the organic intercalated modified vermiculite is the largest when acid concentration used in structure modification is 0.003 mol/L, and increases with increasing the chain length and dosage of the organics. Molecular dynamics simulation verifies that interlayer organics align almost parallel to structure layer of vermiculite, with alkyl chain stretching to the middle of interlayer space. -N(+) groups of the three surfactants locate above the leached [SiO4], which has stronger interaction with interlayer organic cations. Electrostatic force is the main interaction force between interlayer organics and structure layer of vermiculite, and then is Van der Waals force, no chemical bond formed. PMID:26196709

  12. Nominal Modifiers in Mandarin Chinese.

    ERIC Educational Resources Information Center

    Hou, John Y.

    In the surface structure of Chinese nominal modifiers (quantifiers, determiners, adjectives, measure phrase, relative clause, etc.) may occur either before or after a modified noun. In most of the transformational studies of Chinese syntax (e.g. Cheng 1966; Hashimoto 1966; Mei 1972; Tai 1973; Teng 1974), it has been assumed that such NP's have the…

  13. Modifiers and Perceived Stress Scale.

    ERIC Educational Resources Information Center

    Linn, Margaret W.

    1986-01-01

    The Modifiers and Perceived Stress Scale measures stressful life events by number and amount of perceived stresses and provides scores for variables such as anticipation of events, responsibility for events, and amount of social support from family and friends in coping with each event that modify the way stress is perceived. (Author)

  14. Pilot Mark Stucky in Eclipse Simulator

    NASA Technical Reports Server (NTRS)

    1998-01-01

    The F-18 simulator cockpit was used for the F-106 simulation and Eclipse Tow Launch Demonstration project. In this project to demonstrate a reusable launch vehicle, a modified F-106 was towed aloft behind a C-141. The simulator was used in support of this study. The six tow flights occurred between December 1997 and February 1998 at Edwards Air Force Base, California.

  15. Simulation of the modified K reactor supplementary safety system

    SciTech Connect

    Paik, I.K.; Canas, L.R. ); Peterson, P.F. )

    1991-01-01

    The supplementary safety system (SSS) of the K reactor provides a second line of defense to shut down the reactor if the safety and control rods fail to scram. The SSS was originally designed to inject a neutron poison solution (ink) into the reactor tank via spargers. Recently, concerns arose that the ink inventory might run out before the ink front returned to the moderator during a loss-of-ac-power transient in which the coolant pumps coast down. Thus, a new system has been added to inject additional ink through the pump suctions so that ink will arrive in the core before depletion of the sparger ink. The MODFLOW code was developed to calculate the moderator flow distribution in Savannah River site (SRS) reactors, including the effects of inertia and stratification from buoyancy forces.

  16. Modified Nanodiamonds for Detoxification

    NASA Astrophysics Data System (ADS)

    Gibson, Natalie Marie

    essential for interacting with charged molecules, like OTA. Furthermore, the increased ZPs lead to improved colloidal stabilities over a wide range of pH, which is important for their interaction in the GI tract. While the dyes and OTA illustrated primarily electrostatic adsorption mechanisms, neutrally charged AfB1's adsorption was predominantly based upon the aggregate size of the ND substrate. In addition to mycotoxins, fluorescent dyes, including propidium iodide, pyranine and 2,2'-azino-bis(3-ethylbenzthiazoline-6-sulphonic acid) (ABTS), were initially utilized during methodological development. Fluorescent dye investigations helped assesses the adsorption mechanisms of NDs and demonstrated the significance of electrostatic interactions. Beyond electrostatic adsorption mechanisms, surface functional groups were also responsible for the amount of dye adsorbed, as was also true in OTA adsorption. Therefore, surface characterization was carried out for several ND samples by FTIR, TOF-SIMS and TDMS analysis. Final results of our studies show that our modified NDs perform better than yeast cells walls and other NDs but comparable to activated charcoal in the adsorption of AfB1, and outperform clay minerals in OTA studies. Moreover, it was demonstrated that adsorption can be maintained in a wide range of pH, thereby, increasing the possibility of NDs use in mycotoxins enterosorbent applications.

  17. The Effects of Pre Modified Input, Interactionally Modified Input, and Modified Output on EFL Learners' Comprehension of New Vocabularies

    ERIC Educational Resources Information Center

    Maleki, Zinat; Pazhakh, AbdolReza

    2012-01-01

    The present study was an attempt to investigate the effects of premodified input, interactionally modified input and modified output on 80 EFL learners' comprehension of new words. The subjects were randomly assigned into four groups of pre modified input, interactionally modified input, modified output and unmodified (control) groups. Each group…

  18. Modified polymers for gas chromatography

    NASA Technical Reports Server (NTRS)

    Woeller, F. H.; Christensen, W.; Mayer, L.

    1979-01-01

    Polymeric materials are modified to serve as stationary phase in chromatographic columns used for separation of atmospheric gases. Materials simplify and improve separation of atmospheric gases in terms of time, quantity of material needed, and sharpness of separation.

  19. MS Disease-Modifying Medications

    MedlinePlus

    ... Contents Injectable treatments . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5 Oral treatments . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9 Intravenous infusion treatments . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10 Managing side effects of disease- modifying ... or subcutaneous), oral and intravenous (into the vein) infusion. INJECTABLE TREATMENTS Treatment (chemical name) Manufacturer Avonex ® (interferon ...

  20. Modified acyl-ACP desaturase

    DOEpatents

    Cahoon, Edgar B.; Shanklin, John; Lindgvist, Ylva; Schneider, Gunter

    1998-01-06

    Disclosed is a methods for modifying the chain length and double bond positional specificities of a soluble plant fatty acid desaturase. More specifically, the method involves modifying amino acid contact residues in the substrate binding channel of the soluble fatty acid desaturase which contact the fatty acid. Specifically disclosed is the modification of an acyl-ACP desaturase. Amino acid contact residues which lie within the substrate binding channel are identified, and subsequently replaced with different residues to effect the modification of activity.

  1. Modified Acyl-ACP desaturase

    DOEpatents

    Cahoon, Edgar B.; Shanklin, John; Lindqvist, Ylva; Schneider, Gunter

    1999-03-30

    Disclosed is a method for modifying the chain length and double bond positional specificities of a soluble plant fatty acid desaturase. More specifically, the method involves modifying amino acid contact residues in the substrate binding channel of the soluble fatty acid desaturase which contact the fatty acid. Specifically disclosed is the modification of an acyl-ACP desaturase. Amino acid contact residues which lie within the substrate binding channel are identified, and subsequently replaced with different residues to effect the modification of activity.

  2. Correlated driving and dissipation in two-dimensional spectroscopy

    NASA Astrophysics Data System (ADS)

    Xu, Jian; Zhang, Hou-Dao; Xu, Rui-Xue; Yan, YiJing

    2013-01-01

    The correlation between coherent driving and non-Markovian dissipation plays a vital role in optical processes. To exhibit its effect on the simulation of optical spectroscopy, we explore the correlated driving-dissipation equation (CODDE) [R. X. Xu and Y. J. Yan, J. Chem. Phys. 116, 9196 (2002)], 10.1063/1.1474579, which modifies the conventional Redfield theory with the inclusion of correlated driving-dissipation effect at the second-order system-bath coupling level. With an exciton model mimicking the Fenna-Matthews-Olson pigment-protein complex, we compare between the Redfield theory, CODDE, and exact hierarchical dynamics, for their results on linear absorption and coherent two-dimensional spectroscopy. We clarify that the failure of Redfield approach originates mainly from the neglect of driving-dissipation correlation, rather than its second-order nature. We further propose a dynamical inhomogeneity parameter to quantify the applicable range of CODDE. Our results indicate that CODDE is an efficient and quantifiable theory for many light-harvesting complexes of interest. To facilitate the evaluation of multi-dimensional spectroscopy, we also develop the mixed Heisenberg-Schrödinger picture scheme that is valid for any dynamics implementation on nonlinear response functions.

  3. Aftershocks and Omori's law in a modified Carlson-Langer model with nonlinear viscoelasticity

    NASA Astrophysics Data System (ADS)

    Sakaguchi, Hidetsugu; Okamura, Kazuki

    2015-05-01

    A modified Carlson-Langer model for earthquakes is proposed, which includes nonlinear viscoelasticity. Several aftershocks are generated after the main shock owing to the damping of the additional viscoelastic force. Both the Gutenberg-Richter law and Omori's law are reproduced in a numerical simulation of the modified Carlson-Langer model on a critical percolation cluster of a square lattice.

  4. Euclid Cosmological Simulations Requirements and Implementation Plan

    NASA Technical Reports Server (NTRS)

    Kiessling, Alina

    2012-01-01

    Simulations are essential for the successful undertaking of the Euclid mission. The simulations requirements for the Euclid mission are vast ! It is an enormous undertaking that includes development of software and acquisition of hardware facilities. The simulations requirements are currently being finalised - please contact myself or Elisabetta Semboloni if you would like to add/modify any r equi r ements (or if you would like to be involved in the development of the simulations).

  5. Modified maximum likelihood registration based on information fusion

    NASA Astrophysics Data System (ADS)

    Qi, Yongqing; Jing, Zhongliang; Hu, Shiqiang

    2007-11-01

    The bias estimation of passive sensors is considered based on information fusion in multi-platform multi-sensor tracking system. The unobservable problem of bearing-only tracking in blind spot is analyzed. A modified maximum likelihood method, which uses the redundant information of multi-sensor system to calculate the target position, is investigated to estimate the biases. Monte Carlo simulation results show that the modified method eliminates the effect of unobservable problem in the blind spot and can estimate the biases more rapidly and accurately than maximum likelihood method. It is statistically efficient since the standard deviation of bias estimation errors meets the theoretical lower bounds.

  6. Model selection for modified gravity.

    PubMed

    Kitching, T D; Simpson, F; Heavens, A F; Taylor, A N

    2011-12-28

    In this article, we review model selection predictions for modified gravity scenarios as an explanation for the observed acceleration of the expansion history of the Universe. We present analytical procedures for calculating expected Bayesian evidence values in two cases: (i) that modified gravity is a simple parametrized extension of general relativity (GR; two nested models), such that a Bayes' factor can be calculated, and (ii) that we have a class of non-nested models where a rank-ordering of evidence values is required. We show that, in the case of a minimal modified gravity parametrization, we can expect large area photometric and spectroscopic surveys, using three-dimensional cosmic shear and baryonic acoustic oscillations, to 'decisively' distinguish modified gravity models over GR (or vice versa), with odds of ≫1:100. It is apparent that the potential discovery space for modified gravity models is large, even in a simple extension to gravity models, where Newton's constant G is allowed to vary as a function of time and length scale. On the time and length scales where dark energy dominates, it is only through large-scale cosmological experiments that we can hope to understand the nature of gravity. PMID:22084296

  7. MODIFIED GRAVITY SPINS UP GALACTIC HALOS

    SciTech Connect

    Lee, Jounghun; Zhao, Gong-Bo; Li, Baojiu; Koyama, Kazuya

    2013-01-20

    We investigate the effect of modified gravity on the specific angular momentum of galactic halos by analyzing the halo catalogs at z = 0 from high-resolution N-body simulations for a f(R) gravity model that meets the solar-system constraint. It is shown that the galactic halos in the f(R) gravity model tend to acquire significantly higher specific angular momentum than those in the standard {Lambda}CDM model. The largest difference in the specific angular momentum distribution between these two models occurs for the case of isolated galactic halos with mass less than 10{sup 11} h {sup -1} M {sub Sun }, which are likely least shielded by the chameleon screening mechanism. As the specific angular momentum of galactic halos is rather insensitive to other cosmological parameters, it can in principle be an independent discriminator of modified gravity. We speculate a possibility of using the relative abundance of low surface brightness galaxies (LSBGs) as a test of general relativity given that the formation of the LSBGs occurs in fast spinning dark halos.

  8. USING SIMULATION FOR POLLUTION PREVENTION

    EPA Science Inventory

    The ability to design or modify chemical processes in a way that minimizes the formation of unwanted by-products is an ongoing goal for process engineers. Two simulation and design methods are discussed here: Process Integration (PI) developed by El-Halwagi and Manousiouthakis a...

  9. Sunlight Simulator for Photovoltaic Testing

    NASA Technical Reports Server (NTRS)

    Mueller, R. L.

    1986-01-01

    Light with normalized spectral irradiance resembling that of airmass 1.5 sunlight striking surface of Earth produced by use of ultraviolet filter to modify output of set of flashlamps used as large-area pulsed solar simulator (LAPSS). Filtered LAPSS light allows more realistic measurements of output of photovoltaic devices when using silicon reference cell having different spectral response characteristic.

  10. Modified Acyl-ACP desaturase

    DOEpatents

    Cahoon, E.B.; Shanklin, J.; Lindqvist, Y.; Schneider, G.

    1999-03-30

    Disclosed is a method for modifying the chain length and double bond positional specificities of a soluble plant fatty acid desaturase. More specifically, the method involves modifying amino acid contact residues in the substrate binding channel of the soluble fatty acid desaturase which contact the fatty acid. Specifically disclosed is the modification of an acyl-ACP desaturase. Amino acid contact residues which lie within the substrate binding channel are identified, and subsequently replaced with different residues to effect the modification of activity. 2 figs.

  11. Modified acyl-ACP desaturase

    DOEpatents

    Cahoon, E.B.; Shanklin, J.; Lindgvist, Y.; Schneider, G.

    1998-01-06

    Disclosed is a method for modifying the chain length and double bond positional specificities of a soluble plant fatty acid desaturase. More specifically, the method involves modifying amino acid contact residues in the substrate binding channel of the soluble fatty acid desaturase which contact the fatty acid. Specifically disclosed is the modification of an acyl-ACP desaturase. Amino acid contact residues which lie within the substrate binding channel are identified, and subsequently replaced with different residues to effect the modification of activity. 1 fig.

  12. A modified submental orotracheal intubation.

    PubMed

    Savitha, Keelara Shivalingaiah; Kujur, Abha Rani; Vikram, M S; Joseph, Shirley

    2016-01-01

    In patients with concomitant occurrence of maxillofacial and basilar skull fractures, open reduction and internal fixation is the treatment. It requires intermittent intra operative dental occlusion which precludes oral or nasal intubation. In such cases submental intubation (SMI) is a recognized technique in practice. We describe a modified technique for smooth exteriorization of the endotracheal tube (ETT) during SMI. As the SMI technique is unusual for the performer, emphasis is laid on the applied aspects to minimize probable complications during the procedure. With the modified technique we performed SMI uneventfully on five patients. PMID:26957708

  13. A modified submental orotracheal intubation

    PubMed Central

    Savitha, Keelara Shivalingaiah; Kujur, Abha Rani; Vikram, M. S.; Joseph, Shirley

    2016-01-01

    In patients with concomitant occurrence of maxillofacial and basilar skull fractures, open reduction and internal fixation is the treatment. It requires intermittent intra operative dental occlusion which precludes oral or nasal intubation. In such cases submental intubation (SMI) is a recognized technique in practice. We describe a modified technique for smooth exteriorization of the endotracheal tube (ETT) during SMI. As the SMI technique is unusual for the performer, emphasis is laid on the applied aspects to minimize probable complications during the procedure. With the modified technique we performed SMI uneventfully on five patients PMID:26957708

  14. Synthesis of chemically modified DNA.

    PubMed

    Shivalingam, Arun; Brown, Tom

    2016-06-15

    Naturally occurring DNA is encoded by the four nucleobases adenine, cytosine, guanine and thymine. Yet minor chemical modifications to these bases, such as methylation, can significantly alter DNA function, and more drastic changes, such as replacement with unnatural base pairs, could expand its function. In order to realize the full potential of DNA in therapeutic and synthetic biology applications, our ability to 'write' long modified DNA in a controlled manner must be improved. This review highlights methods currently used for the synthesis of moderately long chemically modified nucleic acids (up to 1000 bp), their limitations and areas for future expansion. PMID:27284032

  15. Trick Simulation Environment 07

    NASA Technical Reports Server (NTRS)

    Lin, Alexander S.; Penn, John M.

    2012-01-01

    The Trick Simulation Environment is a generic simulation toolkit used for constructing and running simulations. This release includes a Monte Carlo analysis simulation framework and a data analysis package. It produces all auto documentation in XML. Also, the software is capable of inserting a malfunction at any point during the simulation. Trick 07 adds variable server output options and error messaging and is capable of using and manipulating wide characters for international support. Wide character strings are available as a fundamental type for variables processed by Trick. A Trick Monte Carlo simulation uses a statistically generated, or predetermined, set of inputs to iteratively drive the simulation. Also, there is a framework in place for optimization and solution finding where developers may iteratively modify the inputs per run based on some analysis of the outputs. The data analysis package is capable of reading data from external simulation packages such as MATLAB and Octave, as well as the common comma-separated values (CSV) format used by Excel, without the use of external converters. The file formats for MATLAB and Octave were obtained from their documentation sets, and Trick maintains generic file readers for each format. XML tags store the fields in the Trick header comments. For header files, XML tags for structures and enumerations, and the members within are stored in the auto documentation. For source code files, XML tags for each function and the calling arguments are stored in the auto documentation. When a simulation is built, a top level XML file, which includes all of the header and source code XML auto documentation files, is created in the simulation directory. Trick 07 provides an XML to TeX converter. The converter reads in header and source code XML documentation files and converts the data to TeX labels and tables suitable for inclusion in TeX documents. A malfunction insertion capability allows users to override the value of any

  16. Simulation System Fidelity Assessment at the Vertical Motion Simulator

    NASA Technical Reports Server (NTRS)

    Beard, Steven D.; Reardon, Scott E.; Tobias, Eric L.; Aponso, Bimal L.

    2013-01-01

    Fidelity is a word that is often used but rarely understood when talking about groundbased simulation. Assessing the cueing fidelity of a ground based flight simulator requires a comparison to actual flight data either directly or indirectly. Two experiments were conducted at the Vertical Motion Simulator using the GenHel UH-60A Black Hawk helicopter math model that was directly compared to flight data. Prior to the experiment the simulator s motion and visual system frequency responses were measured, the aircraft math model was adjusted to account for the simulator motion system delays, and the motion system gains and washouts were tuned for the individual tasks. The tuned motion system fidelity was then assessed against the modified Sinacori criteria. The first experiments showed similar handling qualities ratings (HQRs) to actual flight for a bob-up and sidestep maneuvers. The second experiment showed equivalent HQRs between flight and simulation for the ADS33 slalom maneuver for the two pilot participants. The ADS33 vertical maneuver HQRs were mixed with one pilot rating the flight and simulation the same while the second pilot rated the simulation worse. In addition to recording HQRs on the second experiment, an experimental Simulation Fidelity Rating (SFR) scale developed by the University of Liverpool was tested for applicability to engineering simulators. A discussion of the SFR scale for use on the Vertical Motion Simulator is included in this paper.

  17. Uptake of inorganic carbon and nitrate by marine plankton and the Redfield ratio

    SciTech Connect

    Banse, K. )

    1994-03-01

    This paper reexamines the previously studied question of uptake ratios of dissolved inorganic carbon and nitrate in plankton blooms. The author concludes that unless explicit justification is provided, nitrate consumption cannot be converted into community net production of particulate and dissolved organic carbon. 17 refs., 2 figs.

  18. Redfield revisited. 2. What regulates the oxygen content of the atmosphere?

    NASA Astrophysics Data System (ADS)

    Lenton, Timothy M.; Watson, Andrew J.

    2000-03-01

    The continuous charcoal record, interpreted with the aid of the results of combustion experiments, indicates that the mixing ratio of atmospheric oxygen has varied remarkably little over the past 350 Myr. We develop a dynamic feedback model of the coupled P, N, C, and O2 cycles and use perturbation analysis and a case study of the past 40 Myr to test various feedback mechanisms that have been proposed to stabilize atmospheric oxygen. These mechanisms involve alterations in nutrient driven productivity and the subsequent burial flux of organic carbon, which provides the main source of atmospheric oxygen. Suppression of the burial of phosphorus sorbed to iron minerals under anoxic conditions in ocean bottom waters tends to increase the ocean nutrient inventory and provide negative feedback against declining oxygen [Holland, 1994]. However, denitrification is enhanced by anoxia, tending to reduce the nutrient inventory and amplify declining oxygen [Lenton and Watson, this issue]. If organic phosphorus removal from the ocean is also suppressed under anoxic conditions, this improves oxygen regulation [Van Cappellen and Ingall, 1994], as does direct enhancement of organic carbon burial due to reduced oxygen concentration in bottom waters [Betts and Holland, 1991]. However, all of the ocean-based feedback mechanisms cease to operate under increases in oxygen that remove anoxia from the ocean. Fire frequency is extremely sensitive to increases in oxygen above 21% of the atmosphere, readily suppressing vegetation on the land surface. This should transfer phosphorus from the land to the ocean, causing less carbon to be buried per unit of phosphorus and providing a weak negative feedback on oxygen [Kump, 1988]. However, a new proposal that increases in oxygen suppress the biological amplification of rock weathering and hence the input of phosphorus to the Earth system provides the most effective oxygen regulation of all the mechanisms considered. A range of proxies suggests that the input of available phosphorus to the ocean may have been significantly reduced 40 Myr ago, suppressing new production and organic carbon burial in the model. With only ocean-based feedback, the atmospheric oxygen reservoir is predicted to have shrunk from ˜26% of the atmosphere 40 Myr ago. However, when land plant mediated negative feedback on phosphorus weathering is added, oxygen is regulated within 19-21% of the atmosphere throughout the past 40 Myr, in a manner more consistent with paleorecords.

  19. Modified immunotherapy for alopecia areata.

    PubMed

    Yoshimasu, Takashi; Furukawa, Fukumi

    2016-07-01

    Squaric acid dibutylester (SADBE) is a commonly used contact sensitizer in immunotherapy for alopecia areata (AA). Severe contact dermatitis is induced by the currently high recommended sensitization dose of 1%-2% SADBE, often decreasing patient compliance. We assessed a modified immunotherapy for AA using SADBE at a starting concentration of 0.01% without sensitization. After one or two weeks of initial 0.01% SADBE application, the concentration of SADBE was increased gradually to 0.025%, 0.05%, 0.1%, 0.25%, 0.5%, 1% and 2% until the patients felt itching or erythema at the AA lesion site. The modified immunotherapy showed a response rate of 69.4% (25/36), equivalent to conventional immunotherapy using SADBE starting at 1%-2% sensitization. Furthermore, we investigated the combination therapy of SADBE and multiple courses of steroid pulses for AA. The response rate for combination therapy was 73.7% (28/38); however, the group receiving combination therapy showed a significant prevalence of severe AA compared with the group receiving modified immunotherapy only. We reviewed the efficacy and safety of modified immunotherapy without initial sensitization and combination therapy with immunotherapy and multiple courses of pulses for AA. PMID:26932732

  20. Modifying muscular dystrophy through TGFβ

    PubMed Central

    Ceco, Ermelinda; McNally, Elizabeth M.

    2013-01-01

    Muscular dystrophy arises from ongoing muscle degeneration and insufficient regeneration. This imbalance leads to loss of muscle with replacement by scar or fibrosis resulting in muscle weakness and, eventually, loss of muscle function. Human muscular dystrophy is characterized by a wide range of disease severity, even when the same genetic mutation is present. This variability implies that other factors, both genetic and environmental, modify the disease outcome. There has been an ongoing effort to define the genetic and molecular bases that influence muscular dystrophy onset and progression. Modifier genes for muscle disease have been identified through candidate gene approaches as well as genomewide surveys. Multiple lines of experimental evidence have now converged on the TGFβ pathway as a modifier for muscular dystrophy. TGFβ signaling is upregulated in dystrophic muscle as a result of a destabilized plasma membrane and/or altered extracellular matrix. Given the important biological role of the TGFβ pathway, and its role beyond muscle homeostasis, we review modifier genes that alter the TGFβ pathway and approaches to modulate TGFβ activity to ameliorate muscle disease. PMID:23551962

  1. Cosmological hints of modified gravity?

    NASA Astrophysics Data System (ADS)

    Di Valentino, Eleonora; Melchiorri, Alessandro; Silk, Joseph

    2016-01-01

    The recent measurements of cosmic microwave background (CMB) temperature and polarization anisotropies made by the Planck satellite have provided impressive confirmation of the Λ CDM cosmological model. However interesting hints of slight deviations from Λ CDM have been found, including a 95% C.L. preference for a "modified gravity" (MG) structure formation scenario. In this paper we confirm the preference for a modified gravity scenario from Planck 2015 data, find that modified gravity solves the so-called Alens anomaly in the CMB angular spectrum, and constrains the amplitude of matter density fluctuations to σ8=0.81 5-0.048+0.032 , in better agreement with weak lensing constraints. Moreover, we find a lower value for the reionization optical depth of τ =0.059 ±0.020 (to be compared with the value of τ =0.079 ±0.017 obtained in the standard scenario), more consistent with recent optical and UV data. We check the stability of this result by considering possible degeneracies with other parameters, including the neutrino effective number, the running of the spectral index and the amount of primordial helium. The indication for modified gravity is still present at about 95% C.L., and could become more significant if lower values of τ were to be further confirmed by future cosmological and astrophysical data. When the CMB lensing likelihood is included in the analysis the statistical significance for MG simply vanishes, indicating also the possibility of a systematic effect for this MG signal.

  2. JASMINE simulator

    NASA Astrophysics Data System (ADS)

    Ueda, Seiji; Yamada, Yoshiyuki; Kuwabara, Takashi; Gouda, Naoteru; Tsujimoto, Takuji; Kobayashi, Yukiyasu; Nakajima, Tadashi; Matsuhara, Hideo; Yano, Taihei; Suganuma, Masahiro; Jasmine Working Group

    2005-04-01

    We explain simulation tools in the JASMINE project (JASMINE simulator). The JASMINE project stands at the stage where its basic design will be determined in a few years. Therefore it is very important to simulate the data stream generated by astrometric fields at JASMINE in order to support investigations of error budgets, sampling strategy, data compression, data analysis, scientific performances, etc. We find that new software technologies, such as Object Oriented (OO) methodologies, are ideal tools for the simulation system of JASMINE (the JASMINE simulator). In this article, we explain the framework of the JASMINE simulator.

  3. Cluster modified projective synchronization between networks with distinct topologies

    NASA Astrophysics Data System (ADS)

    Vahedi, Shahed; Noorani, Mohd Salmi Md

    2016-02-01

    Cluster modified projective synchronization (CMPS) between two topologically distinct community networks is studied in this paper. Each cluster here has a unique dynamics at least with respect to the parameter sets. Using an adaptive feedback control gain and a matrix scaling factor, we show that CMPS between two community networks can be realized with considering minimum assumptions and imposing just few restrictions on the configuration set. We use Lyapunov stability theory for the proof and employ computer simulation to confirm our result on randomly generated community networks. Simulations also show the possibility of having hybrid synchronization between the two networks.

  4. Cosmological probes of modified gravity: the nonlinear regime.

    PubMed

    Schmidt, Fabian

    2011-12-28

    We review the effects of modified gravity on large-scale structure in the nonlinear regime, focusing on f(R) gravity and the Dvali-Gabadadze-Porrati model, for which full N-body simulations have been performed. In particular, we discuss the abundance of massive halos, the nonlinear matter power spectrum and the dynamics within clusters and galaxies, with particular emphasis on the screening mechanisms present in these models. PMID:22084294

  5. Burnwire Simulator

    NASA Technical Reports Server (NTRS)

    Bummer, G. L.

    1985-01-01

    Fuse-containing device simulates pyrotechnic firing circuitry. Simulator includes housing receptacle connector at one end, and fuse at opposite end. Fuse circuit useful in any system having complex built-in wiring for current pulse applications.

  6. JASMINE simulator

    NASA Astrophysics Data System (ADS)

    Yamada, Yoshiyuki; Gouda, Naoteru; Yano, Taihei; Kobayashi, Yukiyasu; Tsujimoto, Takuji; Suganuma, Masahiro; Niwa, Yoshito; Sako, Nobutada; Hatsutori, Yoichi; Tanaka, Takashi

    2006-06-01

    We explain simulation tools in JASMINE project (JASMINE simulator). The JASMINE project stands at the stage where its basic design will be determined in a few years. Then it is very important to simulate the data stream generated by astrometric fields at JASMINE in order to support investigations into error budgets, sampling strategy, data compression, data analysis, scientific performances, etc. Of course, component simulations are needed, but total simulations which include all components from observation target to satellite system are also very important. We find that new software technologies, such as Object Oriented(OO) methodologies are ideal tools for the simulation system of JASMINE(the JASMINE simulator). In this article, we explain the framework of the JASMINE simulator.

  7. Network Simulation

    SciTech Connect

    Fujimoto, Richard; Perumalla, Kalyan S; Riley, George F.

    2006-01-01

    A detailed introduction to the design, implementation and use of network simulation tools is presented. The requirements and issues faced in the design of simulators for wired and wireless networks are discussed. Abstractions such as packet- and fluid-level network models are covered. Several existing simulations are given as examples, with details and rationales regarding design decisions presented. Issues regarding performance and scalability are discussed in detail, describing how one can utilize distributed simulation methods to increase the scale and performance of a simulation environment. Finally, a case study of two simulation tools is presented that have been developed using distributed simulation techniques. This text is essential to any student, researcher or network architect desiring a detailed understanding of how network simulation tools are designed, implemented, and used.

  8. Reduced modified Chaplygin gas cosmology

    NASA Astrophysics Data System (ADS)

    Lu, Jianbo; Geng, Danhua; Xu, Lixin; Wu, Yabo; Liu, Molin

    2015-02-01

    In this paper, we study cosmologies containing the reduced modified Chaplygin gas (RMCG) fluid which is reduced from the modified Chaplygin gas p = Aρ - Bρ -α for the value of α = -1 /2. In this special case, dark cosmological models can be realized for different values of model parameter A. We investigate the viabilities of these dark cosmological models by discussing the evolutions of cosmological quantities and using the currently available cosmic observations. It is shown that the special RMCG model ( A = 0 or A = 1) which unifies the dark matter and dark energy should be abandoned. For A = 1 /3, RMCG which unifies the dark energy and dark radiation is the favorite model according to the objective Akaike information criteria. In the case of A < 0, RMCG can achieve the features of the dynamical quintessence and phantom models, where the evolution of the universe is not sensitive to the variation of model parameters.

  9. Modified muscle sparing posterolateral thoracotomy.

    PubMed Central

    Ashour, M

    1990-01-01

    A modified posterolateral thoracotomy is described that combines the advantages of complete muscle sparing through a thoracolumbar fascial slide with excellent exposure. The technique is easy to perform. The procedure was associated with relatively little postoperative pain, coughing was effective, and early ambulation was achieved. Experience with this approach in the first 49 patients suggests that it offers an attractive alternative to the standard muscle cutting posterolateral thoracotomy approach for elective procedures. PMID:2281426

  10. Comment on Modified Stokes Parameters

    NASA Technical Reports Server (NTRS)

    Le Vine, D.M.; Utku, C.

    2009-01-01

    It is common practice in passive microwave remote sensing (microwave radiometry) to express observables as temperatures and in the case of polarimetric radiometry to use what are called "Modified Stokes Parameters in Brightness Temperature" to describe the scene. However, definitions with slightly different normalization (with and without division by bandwidth) have appeared in the literature. The purpose of this manuscript is to present an analysis to clarify the meaning of terms in the definition and resolve the question of the proper normalization.

  11. Disulfiram as a radiation modifier

    SciTech Connect

    Taylor, R.D.; Maners, A.W.; Salari, H.; Baker, M.; Walker, E.M. Jr.

    1986-11-01

    The radiation modifying effect and toxicity of tetraethylthiuram disulfide (disulfiram) have been studied. Disulfiram (DSM) inhibits aldehyde dehydrogenase, dopamine-beta-oxygenase, microsomal mixed-function oxidases and cytochrome P-450 enzymes. It is widely used for aversion therapy in alcoholism. Disulfiram also inhibits tumor formation by several known carcinogens. A biphasic toxicity pattern of DSM is reported in the L-929 mouse fibroblast culture system. Disulfiram is 100 percent toxic at 2 X 10(-7) M (0.05 micrograms per ml), 23 percent toxic at 3 X 10(-7) M (0.1 microgram per ml), and 100 percent toxic again at 3.4 X 10(-6) M (1.0 microgram per ml). The pattern is similar to the biphasic toxicity pattern of DMS's major metabolite, sodium diethyldithiocarbamate (DTC). Reports of both radiation protection and radiation enhancement by DTC exist. Previously, a radioprotective effect by 2 X 10(-6) M DTC (dose modifying factor = 1.26) has been demonstrated in the L-929 cell system. To date, no radiation modifying properties of DSM have been reported. Our investigation of DSM as a radiation modifier at 3 X 10(-7) M (0.1 microgram per ml) did not show significant improvement in survival of irradiated cells treated with DSM relative to the irradiated control group, as determined by absence of a difference in the Do of the two groups. Considering DSM's close structural relationship to DTC, it is possible that DSM may exhibit a radioprotective effect when applied in a different concentration than what was used in our research.

  12. Estimating the Modified Allan Variance

    NASA Technical Reports Server (NTRS)

    Greenhall, Charles

    1995-01-01

    The third-difference approach to modified Allan variance (MVAR) leads to a tractable formula for a measure of MVAR estimator confidence, the equivalent degrees of freedom (edf), in the presence of power-law phase noise. The effect of estimation stride on edf is tabulated. A simple approximation for edf is given, and its errors are tabulated. A theorem allowing conservative estimates of edf in the presence of compound noise processes is given.

  13. Simulated Changes in the Ratios of Nutrients Delivered to the Gulf of Mexico in Response to Changes in the Nutrient Sources of Inland Watersheds of the Mississippi River Basin

    NASA Astrophysics Data System (ADS)

    Alexander, R. B.; Smith, R. A.; Schwarz, G. E.; Boyer, E. W.

    2005-05-01

    Increases in riverine nitrogen loads to the northern Gulf of Mexico have contributed to increased hypoxia in the coastal waters of the Louisiana shelf during the past several decades. Nitrogen is the most limiting nutrient for algal production in these waters, however, Mississippi River nutrient loads entering the Gulf are closely balanced with seasonally shifting Redfield ratios. Moreover, state concerns over phosphorus, which is generally more limiting to primary production in inland waters, may contribute to an increased emphasis on future phosphorus reductions to meet designated use requirements in state waters. Currently, knowledge is lacking about how nutrient ratios in Mississippi River loads are likely to respond to future changes in nutrient sources in inland watersheds. An improved understanding is initially needed of the major sources and processes in the Mississippi River Basin (MRB) that control both phosphorus and nitrogen delivery to the Gulf. Earlier modeling studies of nutrients in the MRB have focused primarily on nitrogen with little attention to phosphorus. Here, we develop a Spatially Referenced Regression on Watershed Attributes (SPARROW) model of mean-annual total phosphorus (TP) loads for streams in the MRB. The SPARROW model links measurements of TP loads in streams with geographic data on phosphorus sources (e.g., fertilizer, livestock wastes, urban sources) and properties of the landscape that influence transport (e.g., climate, topography, vegetation, soils, water routing). The model employs mechanistic components and mass balance constraints within a formal parameter-estimation structure to empirically quantify the sources, attenuation rates, and transport of phosphorus in the terrestrial and aquatic ecosystems of the MRB. The model was used to quantify the interior watersheds and nutrient sources that contribute to phosphorus delivery to the Gulf. Using a previously estimated SPARROW nitrogen model for the MRB, we computed Redfield

  14. Polyurethane biocidal polymeric surface modifiers.

    PubMed

    Makal, Umit; Wood, Lynn; Ohman, Dennis E; Wynne, Kenneth J

    2006-03-01

    Polyurethanes (PUs) with soft blocks containing semifluorinated (-CH2OCH2CF3) and 5,5-dimethylhydantoin pendant groups were prepared and employed (2 wt%) as biocidal polymeric surface modifiers (PSMs) for a conventional PU coating comprised of an isophorone diisocyanate/1,4-butanediol-derived hard block (50%) and poly(tetramethylene oxide) soft block. Surface enrichment of the PSM was verified by dynamic contact angle measurements. The PSM modified PU was activated by converting near-surface amide groups to chloramide with 3wt% hypochlorite. The conversion of near-surface amide to chloramide is reflected in somewhat increased hydrophobic character for the antimicrobial chloramide functionalized surfaces. Biocidal activity against both Gram-positive (Staphylococcus aureus) and Gram-negative (Pseudomonas aeruginosa, and Escherichia coli) bacteria was demonstrated by using a modified version of American Association of Textile Chemists and Colorists (AATCC-100) test. By changing the PSM concentration it was found that only 1.6 wt% PSM (0.66 wt% biocide, 5,5-dimethylhydantoin) in a conventional PU affected complete kill of P. aeruginosa in 15 min by using this biocidal testing protocol. PMID:16181672

  15. Asthma Exacerbation: An Emergency Medicine Simulation Scenario

    PubMed Central

    Angus, Karen; Parsons, Michael; Cheeseman, Neil

    2015-01-01

    In the practice of emergency medicine, simulation is a valuable tool that allows medical students and postgraduate residents to develop skills in a safe environment at no risk to patients. In this report, we present a case simulation of an acute asthma exacerbation utilizing a human patient simulator. The case is designed such that it can be easily modified to accommodate the trainee’s level of expertise, allowing instructors to challenge both the novice and advanced learner alike. PMID:26180682

  16. Modified Pechini synthesis of tricalcium aluminate powder

    SciTech Connect

    Voicu, Georgeta Ghitulica, Cristina Daniela; Andronescu, Ecaterina

    2012-11-15

    Tricalcium aluminate (Ca{sub 3}Al{sub 2}O{sub 6}-C{sub 3}A) was obtained by a modified Pechini synthesis in order to eliminate successive thermal treatments and intermediate grinding usually performed between the two sintering steps and in order to reduce the sintering temperature. Our results indicated that pure C{sub 3}A was obtained, by a single step thermal treatment at 1300 Degree-Sign C for 4 h and 1350 Degree-Sign C for 1 h. The synthesis was confirmed by XRD, FT-IR and free lime analyses. The morphology of synthesised C{sub 3}A was assessed by electron microscopy (SEM and TEM, HRTEM) and it was observed a high tendency of the particles to form aggregates and the individual particles seem to be single crystals. The bioactivity was assessed by specimen soaking in simulated body fluid (SBF) for 7 days; the hydrate (i.e. 3CaO Bullet-Operator Al{sub 2}O{sub 3} Bullet-Operator 6H{sub 2}O formed at the C{sub 3}A surface), can act as nucleation centers for the resulted phosphate phases. - Highlights: Black-Right-Pointing-Pointer A modified Pechini synthesis was used for obtained of tricalcium aluminate. Black-Right-Pointing-Pointer C{sub 3}A was obtained at 1300 Degree-Sign C/4 h and 1350 Degree-Sign C/1 h. Black-Right-Pointing-Pointer Were eliminated successive thermal treatments and intermediate grinding. Black-Right-Pointing-Pointer The morphology of synthesised C{sub 3}A was assessed by electron microscopy (SEM, TEM). Black-Right-Pointing-Pointer Was observed a high tendency of the particles to form aggregates.

  17. Development of an Improved Permeability Modification Simulator

    SciTech Connect

    Gao, H.W.; Elphnick, J.

    1999-03-09

    This report describes the development of an improved permeability modification simulator performed jointly by BDM Petroleum Technologies and Schlumberger Dowell under a cooperative research and development agreement (CRADA) with the US Department of Energy. The improved simulator was developed by modifying NIPER's PC-GEL permeability modification simulator to include a radial model, a thermal energy equation, a wellbore simulator, and a fully implicit time-stepping option. The temperature-dependent gelation kinetics of a delayed gel system (DGS) is also included in the simulator.

  18. Impact of Rheological Modifiers on Various Slurries Supporting DOE Waste Processing

    SciTech Connect

    Chun, Jaehun; Bredt, Paul R.; Hansen, Erich; Bhosale, Prasad S.; Berg, John C.

    2010-03-11

    Controlling the stability and subsequent rheological properties of slurries has been an important but challenging issue in nuclear waste treatment, one that previous research has yet to sufficiently address. At the Hanford and Savannah River sites, operation of the waste treatment facilities at increased solids loading reduces the evaporative load on the melter systems and thereby increases waste processing rates. However, at these higher solids loadings, increased slurry rheology becomes a significant processing issue. The current study evaluates the use of several rheological modifiers to alleviate increased slurry rheology at high waste solids concentrations. Rheological modifiers change particle interactions in slurry. For colloidal slurries, modifiers mainly alter the electrostatic and steric interactions between particles, leading to a change in slurry rheology. Weak organic acid type rheological modifiers strengthen electrostatic repulsion whereas nonionic/polymer surfactant type rheological modifiers introduce a steric repulsion. We investigated various rheological modifiers using high level waste (HLW) nuclear waste simulants characterized typically by high ionic strength and a wide range of pH from 4 to 13. Using rheological analysis, it was found that citric acid and polyacrylic acid would be good rheological modifiers for the HLW simulants tested, effectively reducing slurry rheology by 40% or more. Physical insights into the mechanisms driving stabilization by these rheological modifiers will be discussed.

  19. Inter-Rater Reliability of the Modified Ashworth Scale and Modified Modified Ashworth Scale in Assessing Poststroke Elbow Flexor Spasticity

    ERIC Educational Resources Information Center

    Kaya, Taciser; Goksel Karatepe, Altinay; Gunaydin, Rezzan; Koc, Aysegul; Altundal Ercan, Ulku

    2011-01-01

    The Modified Ashworth Scale (MAS) is commonly used in clinical practice for grading spasticity. However, it was modified recently by omitting grade "1+" of the MAS and redefining grade "2". The aim of this study was to investigate the inter-rater reliability of MAS and modified MAS (MMAS) for the assessment of poststroke elbow flexor spasticity.…

  20. JASMINE Simulator

    NASA Astrophysics Data System (ADS)

    Yamada, Y.; Gouda, N.; Yano, T.; Kobayashi, Y.; Suganuma, M.; Tsujimoto, T.; Sako, N.; Hatsutori, Y.; Tanaka, T.

    2006-08-01

    We explain simulation tools in JASMINE project (JASMINE simulator). The JASMINE project stands at the stage where its basic design will be determined in a few years. Then it is very important to simulate the data stream generated by astrometric fields at JASMINE in order to support investigations of error budgets, sampling strategy, data compression, data analysis, scientific performances, etc. Of course, component simulations are needed, but total simulations which include all components from observation target to satellite system are also very important. We find that new software technologies, such as Object Oriented (OO) methodologies are ideal tools for the simulation system of JASMINE (the JASMINE simulator). The simulation system should include all objects in JASMINE such as observation techniques, models of instruments and bus design, orbit, data transfer, data analysis etc. in order to resolve all issues which can be expected beforehand and make it easy to cope with some unexpected problems which might occur during the mission of JASMINE. So, the JASMINE Simulator is designed as handling events such as photons from astronomical objects, control signals for devices, disturbances for satellite attitude, by instruments such as mirrors and detectors, successively. The simulator is also applied to the technical demonstration "Nano-JASMINE". The accuracy of ordinary sensor is not enough for initial phase attitude control. Mission instruments may be a good sensor for this purpose. The problem of attitude control in initial phase is a good example of this software because the problem is closely related to both mission instruments and satellite bus systems.

  1. Monte Carlo Simulation of Emission Tomography and other Medical Imaging Techniques

    NASA Astrophysics Data System (ADS)

    Harrison, Robert L.

    2010-01-01

    As an introduction to Monte Carlo simulation of emission tomography, this paper reviews the history and principles of Monte Carlo simulation, then applies these principles to emission tomography using the public domain simulation package SimSET (a Simulation System for Emission Tomography) as an example. Finally, the paper discusses how the methods are modified for X-ray computed tomography and radiotherapy simulations.

  2. Quantum simulation

    NASA Astrophysics Data System (ADS)

    Georgescu, I. M.; Ashhab, S.; Nori, Franco

    2014-01-01

    Simulating quantum mechanics is known to be a difficult computational problem, especially when dealing with large systems. However, this difficulty may be overcome by using some controllable quantum system to study another less controllable or accessible quantum system, i.e., quantum simulation. Quantum simulation promises to have applications in the study of many problems in, e.g., condensed-matter physics, high-energy physics, atomic physics, quantum chemistry, and cosmology. Quantum simulation could be implemented using quantum computers, but also with simpler, analog devices that would require less control, and therefore, would be easier to construct. A number of quantum systems such as neutral atoms, ions, polar molecules, electrons in semiconductors, superconducting circuits, nuclear spins, and photons have been proposed as quantum simulators. This review outlines the main theoretical and experimental aspects of quantum simulation and emphasizes some of the challenges and promises of this fast-growing field.

  3. Crystallization modifiers in lipid systems.

    PubMed

    Ribeiro, Ana Paula Badan; Masuchi, Monise Helen; Miyasaki, Eriksen Koji; Domingues, Maria Aliciane Fontenele; Stroppa, Valter Luís Zuliani; de Oliveira, Glazieli Marangoni; Kieckbusch, Theo Guenter

    2015-07-01

    Crystallization of fats is a determinant physical event affecting the structure and properties of fat-based products. The stability of these processed foods is regulated by changes in the physical state of fats and alterations in their crystallization behavior. Problems like polymorphic transitions, oil migration, fat bloom development, slow crystallization and formation of crystalline aggregates stand out. The change of the crystallization behavior of lipid systems has been a strategic issue for the processing of foods, aiming at taylor made products, reducing costs, improving quality, and increasing the applicability and stability of different industrial fats. In this connection, advances in understanding the complex mechanisms that govern fat crystallization led to the development of strategies in order to modulate the conventional processes of fat structuration, based on the use of crystallization modifiers. Different components have been evaluated, such as specific triacyglycerols, partial glycerides (monoacylglycerols and diacylglycerols), free fatty acids, phospholipids and emulsifiers. The knowledge and expertise on the influence of these specific additives or minor lipids on the crystallization behavior of fat systems represents a focus of current interest for the industrial processing of oils and fats. This article presents a comprehensive review on the use of crystallization modifiers in lipid systems, especially for palm oil, cocoa butter and general purpose fats, highlighting: i) the removal, addition or fractionation of minor lipids in fat bases; ii) the use of nucleating agents to modify the crystallization process; iii) control of crystallization in lipid bases by using emulsifiers. The addition of these components into lipid systems is discussed in relation to the phenomena of nucleation, crystal growth, morphology, thermal behavior and polymorphism, with the intention of providing the reader with a complete panorama of the associated mechanisms

  4. Cosmological tests of modified gravity.

    PubMed

    Koyama, Kazuya

    2016-04-01

    We review recent progress in the construction of modified gravity models as alternatives to dark energy as well as the development of cosmological tests of gravity. Einstein's theory of general relativity (GR) has been tested accurately within the local universe i.e. the Solar System, but this leaves the possibility open that it is not a good description of gravity at the largest scales in the Universe. This being said, the standard model of cosmology assumes GR on all scales. In 1998, astronomers made the surprising discovery that the expansion of the Universe is accelerating, not slowing down. This late-time acceleration of the Universe has become the most challenging problem in theoretical physics. Within the framework of GR, the acceleration would originate from an unknown dark energy. Alternatively, it could be that there is no dark energy and GR itself is in error on cosmological scales. In this review, we first give an overview of recent developments in modified gravity theories including f(R) gravity, braneworld gravity, Horndeski theory and massive/bigravity theory. We then focus on common properties these models share, such as screening mechanisms they use to evade the stringent Solar System tests. Once armed with a theoretical knowledge of modified gravity models, we move on to discuss how we can test modifications of gravity on cosmological scales. We present tests of gravity using linear cosmological perturbations and review the latest constraints on deviations from the standard [Formula: see text]CDM model. Since screening mechanisms leave distinct signatures in the non-linear structure formation, we also review novel astrophysical tests of gravity using clusters, dwarf galaxies and stars. The last decade has seen a number of new constraints placed on gravity from astrophysical to cosmological scales. Thanks to on-going and future surveys, cosmological tests of gravity will enjoy another, possibly even more, exciting ten years. PMID:27007681

  5. Cosmological tests of modified gravity

    NASA Astrophysics Data System (ADS)

    Koyama, Kazuya

    2016-04-01

    We review recent progress in the construction of modified gravity models as alternatives to dark energy as well as the development of cosmological tests of gravity. Einstein’s theory of general relativity (GR) has been tested accurately within the local universe i.e. the Solar System, but this leaves the possibility open that it is not a good description of gravity at the largest scales in the Universe. This being said, the standard model of cosmology assumes GR on all scales. In 1998, astronomers made the surprising discovery that the expansion of the Universe is accelerating, not slowing down. This late-time acceleration of the Universe has become the most challenging problem in theoretical physics. Within the framework of GR, the acceleration would originate from an unknown dark energy. Alternatively, it could be that there is no dark energy and GR itself is in error on cosmological scales. In this review, we first give an overview of recent developments in modified gravity theories including f(R) gravity, braneworld gravity, Horndeski theory and massive/bigravity theory. We then focus on common properties these models share, such as screening mechanisms they use to evade the stringent Solar System tests. Once armed with a theoretical knowledge of modified gravity models, we move on to discuss how we can test modifications of gravity on cosmological scales. We present tests of gravity using linear cosmological perturbations and review the latest constraints on deviations from the standard Λ CDM model. Since screening mechanisms leave distinct signatures in the non-linear structure formation, we also review novel astrophysical tests of gravity using clusters, dwarf galaxies and stars. The last decade has seen a number of new constraints placed on gravity from astrophysical to cosmological scales. Thanks to on-going and future surveys, cosmological tests of gravity will enjoy another, possibly even more, exciting ten years.

  6. Observational tests of modified gravity

    SciTech Connect

    Jain, Bhuvnesh; Zhang Pengjie

    2008-09-15

    Modifications of general relativity provide an alternative explanation to dark energy for the observed acceleration of the Universe. Modified gravity theories have richer observational consequences for large-scale structures than conventional dark energy models, in that different observables are not described by a single growth factor even in the linear regime. We examine the relationships between perturbations in the metric potentials, density and velocity fields, and discuss strategies for measuring them using gravitational lensing, galaxy cluster abundances, galaxy clustering/dynamics, and the integrated Sachs-Wolfe effect. We show how a broad class of gravity theories can be tested by combining these probes. A robust way to interpret observations is by constraining two key functions: the ratio of the two metric potentials, and the ratio of the gravitational 'constant' in the Poisson equation to Newton's constant. We also discuss quasilinear effects that carry signatures of gravity, such as through induced three-point correlations. Clustering of dark energy can mimic features of modified gravity theories and thus confuse the search for distinct signatures of such theories. It can produce pressure perturbations and anisotropic stresses, which break the equality between the two metric potentials even in general relativity. With these two extra degrees of freedom, can a clustered dark energy model mimic modified gravity models in all observational tests? We show with specific examples that observational constraints on both the metric potentials and density perturbations can in principle distinguish modifications of gravity from dark energy models. We compare our result with other recent studies that have slightly different assumptions (and apparently contradictory conclusions)

  7. Simulation Accelerator

    NASA Technical Reports Server (NTRS)

    1998-01-01

    Under a NASA SBIR (Small Business Innovative Research) contract, (NAS5-30905), EAI Simulation Associates, Inc., developed a new digital simulation computer, Starlight(tm). With an architecture based on the analog model of computation, Starlight(tm) outperforms all other computers on a wide range of continuous system simulation. This system is used in a variety of applications, including aerospace, automotive, electric power and chemical reactors.

  8. Procedural simulation.

    PubMed

    Patel, Aalpen A; Glaiberman, Craig; Gould, Derek A

    2007-06-01

    In the past few decades, medicine has started to look at the potential use of simulators in medical education. Procedural medicine lends itself well to the use of simulators. Efforts are under way to establish national agendas to change the way medical education is approached and thereby improve patient safety. Universities, credentialing organizations, and hospitals are investing large sums of money to build and use simulation centers for undergraduate and graduate medical education. PMID:17574195

  9. Metabolomics of genetically modified crops.

    PubMed

    Simó, Carolina; Ibáñez, Clara; Valdés, Alberto; Cifuentes, Alejandro; García-Cañas, Virginia

    2014-01-01

    Metabolomic-based approaches are increasingly applied to analyse genetically modified organisms (GMOs) making it possible to obtain broader and deeper information on the composition of GMOs compared to that obtained from traditional analytical approaches. The combination in metabolomics of advanced analytical methods and bioinformatics tools provides wide chemical compositional data that contributes to corroborate (or not) the substantial equivalence and occurrence of unintended changes resulting from genetic transformation. This review provides insight into recent progress in metabolomics studies on transgenic crops focusing mainly in papers published in the last decade. PMID:25334064

  10. Adhesives from modified soy protein

    DOEpatents

    Sun, Susan; Wang, Donghai; Zhong, Zhikai; Yang, Guang

    2008-08-26

    The, present invention provides useful adhesive compositions having similar adhesive properties to conventional UF and PPF resins. The compositions generally include a protein portion and modifying ingredient portion selected from the group consisting of carboxyl-containing compounds, aldehyde-containing compounds, epoxy group-containing compounds, and mixtures thereof. The composition is preferably prepared at a pH level at or near the isoelectric point of the protein. In other preferred forms, the adhesive composition includes a protein portion and a carboxyl-containing group portion.