Equivalence of Brownian dynamics and dynamic Monte Carlo simulations in multicomponent colloidal suspensions.

PubMed

Cuetos, Alejandro; Patti, Alessandro

2015-08-01

We propose a simple but powerful theoretical framework to quantitatively compare Brownian dynamics (BD) and dynamic Monte Carlo (DMC) simulations of multicomponent colloidal suspensions. By extending our previous study focusing on monodisperse systems of rodlike colloids, here we generalize the formalism described there to multicomponent colloidal mixtures and validate it by investigating the dynamics in isotropic and liquid crystalline phases containing spherical and rodlike particles. In order to investigate the dynamics of multicomponent colloidal systems by DMC simulations, it is key to determine the elementary time step of each species and establish a unique timescale. This is crucial to consistently study the dynamics of colloidal particles with different geometry. By analyzing the mean-square displacement, the orientation autocorrelation functions, and the self part of the van Hove correlation functions, we show that DMC simulation is a very convenient and reliable technique to describe the stochastic dynamics of any multicomponent colloidal system. Our theoretical formalism can be easily extended to any colloidal system containing size and/or shape polydisperse particles.

Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F{sub 2} using selected configuration interaction trial wavefunctions

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

Giner, Emmanuel; Scemama, Anthony; Caffarel, Michel

2015-01-28

The potential energy curve of the F{sub 2} molecule is calculated with Fixed-Node Diffusion Monte Carlo (FN-DMC) using Configuration Interaction (CI)-type trial wavefunctions. To keep the number of determinants reasonable and thus make FN-DMC calculations feasible in practice, the CI expansion is restricted to those determinants that contribute the most to the total energy. The selection of the determinants is made using the CIPSI approach (Configuration Interaction using a Perturbative Selection made Iteratively). The trial wavefunction used in FN-DMC is directly issued from the deterministic CI program; no Jastrow factor is used and no preliminary multi-parameter stochastic optimization of themore » trial wavefunction is performed. The nodes of CIPSI wavefunctions are found to reduce significantly the fixed-node error and to be systematically improved upon increasing the number of selected determinants. To reduce the non-parallelism error of the potential energy curve, a scheme based on the use of a R-dependent number of determinants is introduced. Using Dunning’s cc-pVDZ basis set, the FN-DMC energy curve of F{sub 2} is found to be of a quality similar to that obtained with full configuration interaction/cc-pVQZ.« less

Applying Quantum Monte Carlo to the Electronic Structure Problem

NASA Astrophysics Data System (ADS)

Powell, Andrew D.; Dawes, Richard

2016-06-01

Two distinct types of Quantum Monte Carlo (QMC) calculations are applied to electronic structure problems such as calculating potential energy curves and producing benchmark values for reaction barriers. First, Variational and Diffusion Monte Carlo (VMC and DMC) methods using a trial wavefunction subject to the fixed node approximation were tested using the CASINO code.[1] Next, Full Configuration Interaction Quantum Monte Carlo (FCIQMC), along with its initiator extension (i-FCIQMC) were tested using the NECI code.[2] FCIQMC seeks the FCI energy for a specific basis set. At a reduced cost, the efficient i-FCIQMC method can be applied to systems in which the standard FCIQMC approach proves to be too costly. Since all of these methods are statistical approaches, uncertainties (error-bars) are introduced for each calculated energy. This study tests the performance of the methods relative to traditional quantum chemistry for some benchmark systems. References: [1] R. J. Needs et al., J. Phys.: Condensed Matter 22, 023201 (2010). [2] G. H. Booth et al., J. Chem. Phys. 131, 054106 (2009).

Full Wave Function Optimization with Quantum Monte Carlo and Its Effect on the Dissociation Energy of FeS.

PubMed

Haghighi Mood, Kaveh; Lüchow, Arne

2017-08-17

Diffusion quantum Monte Carlo calculations with partial and full optimization of the guide function are carried out for the dissociation of the FeS molecule. For the first time, quantum Monte Carlo orbital optimization for transition metal compounds is performed. It is demonstrated that energy optimization of the orbitals of a complete active space wave function in the presence of a Jastrow correlation function is required to obtain agreement with the experimental dissociation energy. Furthermore, it is shown that orbital optimization leads to a 5 Δ ground state, in agreement with experiments but in disagreement with other high-level ab initio wave function calculations which all predict a 5 Σ + ground state. The role of the Jastrow factor in DMC calculations with pseudopotentials is investigated. The results suggest that a large Jastrow factor may improve the DMC accuracy substantially at small additional cost.

Towards a systematic assessment of errors in diffusion Monte Carlo calculations of semiconductors: Case study of zinc selenide and zinc oxide

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

Yu, Jaehyung; Wagner, Lucas K.; Ertekin, Elif, E-mail: ertekin@illinois.edu

2015-12-14

The fixed node diffusion Monte Carlo (DMC) method has attracted interest in recent years as a way to calculate properties of solid materials with high accuracy. However, the framework for the calculation of properties such as total energies, atomization energies, and excited state energies is not yet fully established. Several outstanding questions remain as to the effect of pseudopotentials, the magnitude of the fixed node error, and the size of supercell finite size effects. Here, we consider in detail the semiconductors ZnSe and ZnO and carry out systematic studies to assess the magnitude of the energy differences arising from controlledmore » and uncontrolled approximations in DMC. The former include time step errors and supercell finite size effects for ground and optically excited states, and the latter include pseudopotentials, the pseudopotential localization approximation, and the fixed node approximation. We find that for these compounds, the errors can be controlled to good precision using modern computational resources and that quantum Monte Carlo calculations using Dirac-Fock pseudopotentials can offer good estimates of both cohesive energy and the gap of these systems. We do however observe differences in calculated optical gaps that arise when different pseudopotentials are used.« less

The two-dimensional Monte Carlo: a new methodologic paradigm for dose reconstruction for epidemiological studies.

PubMed

Simon, Steven L; Hoffman, F Owen; Hofer, Eduard

2015-01-01

Retrospective dose estimation, particularly dose reconstruction that supports epidemiological investigations of health risk, relies on various strategies that include models of physical processes and exposure conditions with detail ranging from simple to complex. Quantification of dose uncertainty is an essential component of assessments for health risk studies since, as is well understood, it is impossible to retrospectively determine the true dose for each person. To address uncertainty in dose estimation, numerical simulation tools have become commonplace and there is now an increased understanding about the needs and what is required for models used to estimate cohort doses (in the absence of direct measurement) to evaluate dose response. It now appears that for dose-response algorithms to derive the best, unbiased estimate of health risk, we need to understand the type, magnitude and interrelationships of the uncertainties of model assumptions, parameters and input data used in the associated dose estimation models. Heretofore, uncertainty analysis of dose estimates did not always properly distinguish between categories of errors, e.g., uncertainty that is specific to each subject (i.e., unshared error), and uncertainty of doses from a lack of understanding and knowledge about parameter values that are shared to varying degrees by numbers of subsets of the cohort. While mathematical propagation of errors by Monte Carlo simulation methods has been used for years to estimate the uncertainty of an individual subject's dose, it was almost always conducted without consideration of dependencies between subjects. In retrospect, these types of simple analyses are not suitable for studies with complex dose models, particularly when important input data are missing or otherwise not available. The dose estimation strategy presented here is a simulation method that corrects the previous deficiencies of analytical or simple Monte Carlo error propagation methods and is termed, due to its capability to maintain separation between shared and unshared errors, the two-dimensional Monte Carlo (2DMC) procedure. Simply put, the 2DMC method simulates alternative, possibly true, sets (or vectors) of doses for an entire cohort rather than a single set that emerges when each individual's dose is estimated independently from other subjects. Moreover, estimated doses within each simulated vector maintain proper inter-relationships such that the estimated doses for members of a cohort subgroup that share common lifestyle attributes and sources of uncertainty are properly correlated. The 2DMC procedure simulates inter-individual variability of possibly true doses within each dose vector and captures the influence of uncertainty in the values of dosimetric parameters across multiple realizations of possibly true vectors of cohort doses. The primary characteristic of the 2DMC approach, as well as its strength, are defined by the proper separation between uncertainties shared by members of the entire cohort or members of defined cohort subsets, and uncertainties that are individual-specific and therefore unshared.

Fixed node diffusion Monte Carlo using a genetic algorithm: a study of the CO-(4)He(N) complex, N = 1…10.

PubMed

Ramilowski, Jordan A; Farrelly, David

2012-06-14

The diffusion Monte Carlo (DMC) method is a widely used algorithm for computing both ground and excited states of many-particle systems; for states without nodes the algorithm is numerically exact. In the presence of nodes approximations must be introduced, for example, the fixed-node approximation. Recently we have developed a genetic algorithm (GA) based approach which allows the computation of nodal surfaces on-the-fly [Ramilowski and Farrelly, Phys. Chem. Chem. Phys., 2010, 12, 12450]. Here GA-DMC is applied to the computation of rovibrational states of CO-(4)He(N) complexes with N≤ 10. These complexes have been the subject of recent high resolution microwave and millimeter-wave studies which traced the onset of microscopic superfluidity in a doped (4)He droplet, one atom at a time, up to N = 10 [Surin et al., Phys. Rev. Lett., 2008, 101, 233401; Raston et al., Phys. Chem. Chem. Phys., 2010, 12, 8260]. The frequencies of the a-type (microwave) series, which correlate with end-over-end rotation in the CO-(4)He dimer, decrease from N = 1 to 3 and then smoothly increase. This signifies the transition from a molecular complex to a quantum solvated system. The frequencies of the b-type (millimeter-wave) series, which evolves from free rotation of the rigid CO molecule, initially increase from N = 0 to N∼ 6 before starting to decrease with increasing N. An interesting feature of the b-type series, originally observed in the high resolution infra-red (IR) experiments of Tang and McKellar [J. Chem. Phys., 2003, 119, 754] is that, for N = 7, two lines are observed. The GA-DMC algorithm is found to be in good agreement with experimental results and possibly detects the small (∼0.7 cm(-1)) splitting in the b-series line at N = 7. Advantages and disadvantages of GA-DMC are discussed.

Quasiparticle and excitonic gaps of one-dimensional carbon chains.

PubMed

Mostaani, E; Monserrat, B; Drummond, N D; Lambert, C J

2016-06-01

We report diffusion quantum Monte Carlo (DMC) calculations of the quasiparticle and excitonic gaps of hydrogen-terminated oligoynes and extended polyyne. The electronic gaps are found to be very sensitive to the atomic structure in these systems. We have therefore optimised the geometry of polyyne by directly minimising the DMC energy with respect to the lattice constant and the Peierls-induced carbon-carbon bond-length alternation. We find the bond-length alternation of polyyne to be 0.136(2) Å and the excitonic and quasiparticle gaps to be 3.30(7) and 3.4(1) eV, respectively. The DMC zone-centre longitudinal optical phonon frequency of polyyne is 2084(5) cm(-1), which is consistent with Raman spectroscopic measurements for large oligoynes.

Many-body ab initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO

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

Mitra, Chandrima; Krogel, Jaron T.; Santana, Juan A.

2015-10-28

We present a many-body diffusion quantum Monte Carlo (DMC) study of the bulk and defect properties of NiO. We find excellent agreement with experimental values, within 0.3%, 0.6%, and 3.5% for the lattice constant, cohesive energy, and bulk modulus, respectively. The quasiparticle bandgap was also computed, and the DMC result of 4.72 (0.17) eV compares well with the experimental value of 4.3 eV. Furthermore, DMC calculations of excited states at the L, Z, and the gamma point of the Brillouin zone reveal a flat upper valence band for NiO, in good agreement with Angle Resolved Photoemission Spectroscopy results. To studymore » defect properties, we evaluated the formation energies of the neutral and charged vacancies of oxygen and nickel in NiO. A formation energy of 7.2 (0.15) eV was found for the oxygen vacancy under oxygen rich conditions. For the Ni vacancy, we obtained a formation energy of 3.2 (0.15) eV under Ni rich conditions. These results confirm that NiO occurs as a p-type material with the dominant intrinsic vacancy defect being Ni vacancy.« less

A Computational Scheme To Evaluate Hamaker Constants of Molecules with Practical Size and Anisotropy.

PubMed

Hongo, Kenta; Maezono, Ryo

2017-11-14

We propose a computational scheme to evaluate Hamaker constants, A, of molecules with practical sizes and anisotropies. Upon the increasing feasibility of diffusion Monte Carlo (DMC) methods to evaluate binding curves for such molecules to extract the constants, we discussed how to treat the averaging over anisotropy and how to correct the bias due to the nonadditivity. We have developed a computational procedure for dealing with the anisotropy and reducing statistical errors and biases in DMC evaluations, based on possible validations on predicted A. We applied the scheme to cyclohexasilane molecule, Si 6 H 12 , used in "printed electronics" fabrications, getting A ≈ 105 ± 2 zJ, being in plausible range supported even by other possible extrapolations. The scheme provided here would open a way to use handy ab initio evaluations to predict wettabilities as in the form of materials informatics over broader molecules.

Smart darting diffusion Monte Carlo: Applications to lithium ion-Stockmayer clusters

NASA Astrophysics Data System (ADS)

Christensen, H. M.; Jake, L. C.; Curotto, E.

2016-05-01

In a recent investigation [K. Roberts et al., J. Chem. Phys. 136, 074104 (2012)], we have shown that, for a sufficiently complex potential, the Diffusion Monte Carlo (DMC) random walk can become quasiergodic, and we have introduced smart darting-like moves to improve the sampling. In this article, we systematically characterize the bias that smart darting moves introduce in the estimate of the ground state energy of a bosonic system. We then test a simple approach to eliminate completely such bias from the results. The approach is applied for the determination of the ground state of lithium ion-n-dipoles clusters in the n = 8-20 range. For these, the smart darting diffusion Monte Carlo simulations find the same ground state energy and mixed-distribution as the traditional approach for n < 14. In larger systems we find that while the ground state energies agree quantitatively with or without smart darting moves, the mixed-distributions can be significantly different. Some evidence is offered to conclude that introducing smart darting-like moves in traditional DMC simulations may produce a more reliable ground state mixed-distribution.

Quantum Monte Carlo calculations of NiO

NASA Astrophysics Data System (ADS)

Maezono, Ryo; Towler, Mike D.; Needs, Richard. J.

2008-03-01

We describe variational and diffusion quantum Monte Carlo (VMC and DMC) calculations [1] of NiO using a 1024-electron simulation cell. We have used a smooth, norm-conserving, Dirac-Fock pseudopotential [2] in our work. Our trial wave functions were of Slater-Jastrow form, containing orbitals generated in Gaussian-basis UHF periodic calculations. Jastrow factor is optimized using variance minimization with optimized cutoff lengths using the same scheme as our previous work. [4] We apply the lattice regulated scheme [5] to evaluate non-local pseudopotentials in DMC and find the scheme improves the smoothness of the energy-volume curve. [1] CASINO ver.2.1 User Manual, University of Cambridge (2007). [2] J.R. Trail et.al., J. Chem. Phys. 122, 014112 (2005). [3] CRYSTAL98 User's Manual, University of Torino (1998). [4] Ryo Maezono et.al., Phys. Rev. Lett., 98, 025701 (2007). [5] Michele Casula, Phys. Rev. B 74, 161102R (2006).

Many-body ab initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO

DOE PAGES

Mitra, Chandrima; Krogel, Jaron T.; Santana, Juan A.; ...

2015-10-28

We present a many-body diffusion quantum Monte Carlo (DMC) study of the bulk and defect properties of NiO. We find excellent agreement with experimental values, within 0.3%, 0.6%, and 3.5% for the lattice constant, cohesive energy, and bulk modulus, respectively. The quasiparticle bandgap was also computed, and the DMC result of 4.72 (0.17) eV compares well with the experimental value of 4.3 eV. Furthermore, DMC calculations of excited states at the L, Z, and the gamma point of the Brillouin zone reveal a flat upper valence band for NiO, in good agreement with Angle Resolved Photoemission Spectroscopy results. To studymore » defect properties, we evaluated the formation energies of the neutral and charged vacancies of oxygen and nickel in NiO. A formation energy of 7.2 (0.15) eV was found for the oxygen vacancy under oxygen rich conditions. For the Ni vacancy, we obtained a formation energy of 3.2 (0.15) eV under Ni rich conditions. Lastly, these results confirm that NiO occurs as a p-type material with the dominant intrinsic vacancy defect being Ni vacancy. (C) 2015 AIP Publishing LLC.« less

Detector Simulation and WIMP Search Analysis for the Cryogenic Dark Matter Search Experiment

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

McCarthy, Kevin

2013-06-01

Astrophysical and cosmological measurements on the scales of galaxies, galaxy clusters, and the universe indicate that 85% of the matter in the universe is composed of dark matter, made up of non-baryonic particles that interact with cross-sections on the weak scale or lower. Hypothetical Weakly Interacting Massive Particles, or WIMPs, represent a potential solution to the dark matter problem, and naturally arise in certain Standard Model extensions. The Cryogenic Dark Matter Search (CDMS) collaboration aims to detect the scattering of WIMP particles from nuclei in terrestrial detectors. Germanium and silicon particle detectors are deployed in the Soudan Underground Laboratory inmore » Minnesota. These detectors are instrumented with phonon and ionization sensors, which allows for discrimination against electromagnetic backgrounds, which strike the detector at rates orders of magnitude higher than the expected WIMP signal. This dissertation presents the development of numerical models of the physics of the CDMS detectors, implemented in a computational package collectively known as the CDMS Detector Monte Carlo (DMC). After substantial validation of the models against data, the DMC is used to investigate potential backgrounds to the next iteration of the CDMS experiment, known as SuperCDMS. Finally, an investigation of using the DMC in a reverse Monte Carlo analysis of WIMP search data is presented.« less

Diffusion Monte Carlo studies of MB-pol (H2O)2-6 and (D2O)2-6 clusters: Structures and binding energies

NASA Astrophysics Data System (ADS)

Mallory, Joel D.; Mandelshtam, Vladimir A.

2016-08-01

We employ the diffusion Monte Carlo (DMC) method in conjunction with the recently developed, ab initio-based MB-pol potential energy surface to characterize the ground states of small (H2O)2-6 clusters and their deuterated isotopomers. Observables, other than the ground state energies, are computed using the descendant weighting approach. Among those are various spatial correlation functions and relative isomer fractions. Interestingly, the ground states of all clusters considered in this study, except for the dimer, are delocalized over at least two conformations that differ by the orientation of one or more water monomers with the relative isomer populations being sensitive to the isotope substitution. Most remarkably, the ground state of the (H2O)6 hexamer is represented by four distinct cage structures, while that of (D2O)6 is dominated by the prism, i.e., the global minimum geometry, with a very small contribution from a prism-book geometry. In addition, for (H2O)6 and (D2O)6, we performed DMC calculations to compute the ground states constrained to the cage and prism geometries. These calculations compared results for three different potentials, MB-pol, TTM3/F, and q-TIP4P/F.

Density functional theory versus quantum Monte Carlo simulations of Fermi gases in the optical-lattice arena★

NASA Astrophysics Data System (ADS)

Pilati, Sebastiano; Zintchenko, Ilia; Troyer, Matthias; Ancilotto, Francesco

2018-04-01

We benchmark the ground state energies and the density profiles of atomic repulsive Fermi gases in optical lattices (OLs) computed via density functional theory (DFT) against the results of diffusion Monte Carlo (DMC) simulations. The main focus is on a half-filled one-dimensional OLs, for which the DMC simulations performed within the fixed-node approach provide unbiased results. This allows us to demonstrate that the local spin-density approximation (LSDA) to the exchange-correlation functional of DFT is very accurate in the weak and intermediate interactions regime, and also to underline its limitations close to the strongly-interacting Tonks-Girardeau limit and in very deep OLs. We also consider a three-dimensional OL at quarter filling, showing also in this case the high accuracy of the LSDA in the moderate interaction regime. The one-dimensional data provided in this study may represent a useful benchmark to further develop DFT methods beyond the LSDA and they will hopefully motivate experimental studies to accurately measure the equation of state of Fermi gases in higher-dimensional geometries. Supplementary material in the form of one pdf file available from the Journal web page at http://https://doi.org/10.1140/epjb/e2018-90021-1.

On the room-temperature phase diagram of high pressure hydrogen: an ab initio molecular dynamics perspective and a diffusion Monte Carlo study.

PubMed

Chen, Ji; Ren, Xinguo; Li, Xin-Zheng; Alfè, Dario; Wang, Enge

2014-07-14

The finite-temperature phase diagram of hydrogen in the region of phase IV and its neighborhood was studied using the ab initio molecular dynamics (MD) and the ab initio path-integral molecular dynamics (PIMD). The electronic structures were analyzed using the density-functional theory (DFT), the random-phase approximation, and the diffusion Monte Carlo (DMC) methods. Taking the state-of-the-art DMC results as benchmark, comparisons of the energy differences between structures generated from the MD and PIMD simulations, with molecular and dissociated hydrogens, respectively, in the weak molecular layers of phase IV, indicate that standard functionals in DFT tend to underestimate the dissociation barrier of the weak molecular layers in this mixed phase. Because of this underestimation, inclusion of the quantum nuclear effects (QNEs) in PIMD using electronic structures generated with these functionals leads to artificially dissociated hydrogen layers in phase IV and an error compensation between the neglect of QNEs and the deficiencies of these functionals in standard ab initio MD simulations exists. This analysis partly rationalizes why earlier ab initio MD simulations complement so well the experimental observations. The temperature and pressure dependencies for the stability of phase IV were also studied in the end and compared with earlier results.

Understanding quantum tunneling using diffusion Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Inack, E. M.; Giudici, G.; Parolini, T.; Santoro, G.; Pilati, S.

2018-03-01

In simple ferromagnetic quantum Ising models characterized by an effective double-well energy landscape the characteristic tunneling time of path-integral Monte Carlo (PIMC) simulations has been shown to scale as the incoherent quantum-tunneling time, i.e., as 1 /Δ2 , where Δ is the tunneling gap. Since incoherent quantum tunneling is employed by quantum annealers (QAs) to solve optimization problems, this result suggests that there is no quantum advantage in using QAs with respect to quantum Monte Carlo (QMC) simulations. A counterexample is the recently introduced shamrock model (Andriyash and Amin, arXiv:1703.09277), where topological obstructions cause an exponential slowdown of the PIMC tunneling dynamics with respect to incoherent quantum tunneling, leaving open the possibility for potential quantum speedup, even for stoquastic models. In this work we investigate the tunneling time of projective QMC simulations based on the diffusion Monte Carlo (DMC) algorithm without guiding functions, showing that it scales as 1 /Δ , i.e., even more favorably than the incoherent quantum-tunneling time, both in a simple ferromagnetic system and in the more challenging shamrock model. However, a careful comparison between the DMC ground-state energies and the exact solution available for the transverse-field Ising chain indicates an exponential scaling of the computational cost required to keep a fixed relative error as the system size increases.

Highly Accurate Calculations of the Phase Diagram of Cold Lithium

NASA Astrophysics Data System (ADS)

Shulenburger, Luke; Baczewski, Andrew

The phase diagram of lithium is particularly complicated, exhibiting many different solid phases under the modest application of pressure. Experimental efforts to identify these phases using diamond anvil cells have been complemented by ab initio theory, primarily using density functional theory (DFT). Due to the multiplicity of crystal structures whose enthalpy is nearly degenerate and the uncertainty introduced by density functional approximations, we apply the highly accurate many-body diffusion Monte Carlo (DMC) method to the study of the solid phases at low temperature. These calculations span many different phases, including several with low symmetry, demonstrating the viability of DMC as a method for calculating phase diagrams for complex solids. Our results can be used as a benchmark to test the accuracy of various density functionals. This can strengthen confidence in DFT based predictions of more complex phenomena such as the anomalous melting behavior predicted for lithium at high pressures. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. DOE's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Smart darting diffusion Monte Carlo: Applications to lithium ion-Stockmayer clusters

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

Christensen, H. M.; Jake, L. C.; Curotto, E., E-mail: curotto@arcadia.edu

2016-05-07

In a recent investigation [K. Roberts et al., J. Chem. Phys. 136, 074104 (2012)], we have shown that, for a sufficiently complex potential, the Diffusion Monte Carlo (DMC) random walk can become quasiergodic, and we have introduced smart darting-like moves to improve the sampling. In this article, we systematically characterize the bias that smart darting moves introduce in the estimate of the ground state energy of a bosonic system. We then test a simple approach to eliminate completely such bias from the results. The approach is applied for the determination of the ground state of lithium ion-n–dipoles clusters in themore » n = 8–20 range. For these, the smart darting diffusion Monte Carlo simulations find the same ground state energy and mixed-distribution as the traditional approach for n < 14. In larger systems we find that while the ground state energies agree quantitatively with or without smart darting moves, the mixed-distributions can be significantly different. Some evidence is offered to conclude that introducing smart darting-like moves in traditional DMC simulations may produce a more reliable ground state mixed-distribution.« less

High-temperature high-pressure properties of silica from Quantum Monte Carlo and Density Functional Perturbation Theory

NASA Astrophysics Data System (ADS)

Cohen, R. E.; Driver, K.; Wu, Z.; Militzer, B.; Rios, P. L.; Towler, M.; Needs, R.

2009-03-01

We have used diffusion quantum Monte Carlo (DMC) with the CASINO code with thermal free energies from phonons computed using density functional perturbation theory (DFPT) with the ABINIT code to obtain phase transition curves and thermal equations of state of silica phases under pressure. We obtain excellent agreement with experiments for the metastable phase transition from quartz to stishovite. The local density approximation (LDA) incorrectly gives stishovite as the ground state. The generalized gradient approximation (GGA) correctly gives quartz as the ground state, but does worse than LDA for the equations of state. DMC, variational quantum Monte Carlo (VMC), and DFT all give good results for the ferroelastic transition of stishovite to the CaCl2 structure, and LDA or the WC exchange correlation potentials give good results within a given silica phase. The δV and δH from the CaCl2 structure to α-PbO2 is small, giving uncertainly in the theoretical transition pressure. It is interesting that DFT has trouble with silica transitions, although the electronic structures of silica are insulating, simple closed-shell with ionic/covalent bonding. It seems like the errors in DFT are from not precisely giving the ion sizes.

Diffusion Monte Carlo studies of MB-pol (H{sub 2}O){sub 2−6} and (D{sub 2}O){sub 2−6} clusters: Structures and binding energies

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

Mallory, Joel D.; Mandelshtam, Vladimir A.

2016-08-14

We employ the diffusion Monte Carlo (DMC) method in conjunction with the recently developed, ab initio-based MB-pol potential energy surface to characterize the ground states of small (H{sub 2}O){sub 2−6} clusters and their deuterated isotopomers. Observables, other than the ground state energies, are computed using the descendant weighting approach. Among those are various spatial correlation functions and relative isomer fractions. Interestingly, the ground states of all clusters considered in this study, except for the dimer, are delocalized over at least two conformations that differ by the orientation of one or more water monomers with the relative isomer populations being sensitivemore » to the isotope substitution. Most remarkably, the ground state of the (H{sub 2}O){sub 6} hexamer is represented by four distinct cage structures, while that of (D{sub 2}O){sub 6} is dominated by the prism, i.e., the global minimum geometry, with a very small contribution from a prism-book geometry. In addition, for (H{sub 2}O){sub 6} and (D{sub 2}O){sub 6}, we performed DMC calculations to compute the ground states constrained to the cage and prism geometries. These calculations compared results for three different potentials, MB-pol, TTM3/F, and q-TIP4P/F.« less

Frequentist and Bayesian Orbital Parameter Estimaton from Radial Velocity Data Using RVLIN, BOOTTRAN, and RUN DMC

NASA Astrophysics Data System (ADS)

Nelson, Benjamin Earl; Wright, Jason Thomas; Wang, Sharon

2015-08-01

For this hack session, we will present three tools used in analyses of radial velocity exoplanet systems. RVLIN is a set of IDL routines used to quickly fit an arbitrary number of Keplerian curves to radial velocity data to find adequate parameter point estimates. BOOTTRAN is an IDL-based extension of RVLIN to provide orbital parameter uncertainties using bootstrap based on a Keplerian model. RUN DMC is a highly parallelized Markov chain Monte Carlo algorithm that employs an n-body model, primarily used for dynamically complex or poorly constrained exoplanet systems. We will compare the performance of these tools and their applications to various exoplanet systems.

Simulations using patient data to evaluate systematic errors that may occur in 4D treatment planning: a proof of concept study.

PubMed

St James, Sara; Seco, Joao; Mishra, Pankaj; Lewis, John H

2013-09-01

The purpose of this work is to present a framework to evaluate the accuracy of four-dimensional treatment planning in external beam radiation therapy using measured patient data and digital phantoms. To accomplish this, 4D digital phantoms of two model patients were created using measured patient lung tumor positions. These phantoms were used to simulate a four-dimensional computed tomography image set, which in turn was used to create a 4D Monte Carlo (4DMC) treatment plan. The 4DMC plan was evaluated by simulating the delivery of the treatment plan over approximately 5 min of tumor motion measured from the same patient on a different day. Unique phantoms accounting for the patient position (tumor position and thorax position) at 2 s intervals were used to represent the model patients on the day of treatment delivery and the delivered dose to the tumor was determined using Monte Carlo simulations. For Patient 1, the tumor was adequately covered with 95.2% of the tumor receiving the prescribed dose. For Patient 2, the tumor was not adequately covered and only 74.3% of the tumor received the prescribed dose. This study presents a framework to evaluate 4D treatment planning methods and demonstrates a potential limitation of 4D treatment planning methods. When systematic errors are present, including when the imaging study used for treatment planning does not represent all potential tumor locations during therapy, the treatment planning methods may not adequately predict the dose to the tumor. This is the first example of a simulation study based on patient tumor trajectories where systematic errors that occur due to an inaccurate estimate of tumor motion are evaluated.

Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface

NASA Astrophysics Data System (ADS)

Wang, Yimin; Braams, Bastiaan J.; Bowman, Joel M.; Carter, Stuart; Tew, David P.

2008-06-01

Quantum calculations of the ground vibrational state tunneling splitting of H-atom and D-atom transfer in malonaldehyde are performed on a full-dimensional ab initio potential energy surface (PES). The PES is a fit to 11 147 near basis-set-limit frozen-core CCSD(T) electronic energies. This surface properly describes the invariance of the potential with respect to all permutations of identical atoms. The saddle-point barrier for the H-atom transfer on the PES is 4.1 kcal/mol, in excellent agreement with the reported ab initio value. Model one-dimensional and ``exact'' full-dimensional calculations of the splitting for H- and D-atom transfer are done using this PES. The tunneling splittings in full dimensionality are calculated using the unbiased ``fixed-node'' diffusion Monte Carlo (DMC) method in Cartesian and saddle-point normal coordinates. The ground-state tunneling splitting is found to be 21.6 cm-1 in Cartesian coordinates and 22.6 cm-1 in normal coordinates, with an uncertainty of 2-3 cm-1. This splitting is also calculated based on a model which makes use of the exact single-well zero-point energy (ZPE) obtained with the MULTIMODE code and DMC ZPE and this calculation gives a tunneling splitting of 21-22 cm-1. The corresponding computed splittings for the D-atom transfer are 3.0, 3.1, and 2-3 cm-1. These calculated tunneling splittings agree with each other to within less than the standard uncertainties obtained with the DMC method used, which are between 2 and 3 cm-1, and agree well with the experimental values of 21.6 and 2.9 cm-1 for the H and D transfer, respectively.

Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface.

PubMed

Wang, Yimin; Braams, Bastiaan J; Bowman, Joel M; Carter, Stuart; Tew, David P

2008-06-14

Quantum calculations of the ground vibrational state tunneling splitting of H-atom and D-atom transfer in malonaldehyde are performed on a full-dimensional ab initio potential energy surface (PES). The PES is a fit to 11 147 near basis-set-limit frozen-core CCSD(T) electronic energies. This surface properly describes the invariance of the potential with respect to all permutations of identical atoms. The saddle-point barrier for the H-atom transfer on the PES is 4.1 kcalmol, in excellent agreement with the reported ab initio value. Model one-dimensional and "exact" full-dimensional calculations of the splitting for H- and D-atom transfer are done using this PES. The tunneling splittings in full dimensionality are calculated using the unbiased "fixed-node" diffusion Monte Carlo (DMC) method in Cartesian and saddle-point normal coordinates. The ground-state tunneling splitting is found to be 21.6 cm(-1) in Cartesian coordinates and 22.6 cm(-1) in normal coordinates, with an uncertainty of 2-3 cm(-1). This splitting is also calculated based on a model which makes use of the exact single-well zero-point energy (ZPE) obtained with the MULTIMODE code and DMC ZPE and this calculation gives a tunneling splitting of 21-22 cm(-1). The corresponding computed splittings for the D-atom transfer are 3.0, 3.1, and 2-3 cm(-1). These calculated tunneling splittings agree with each other to within less than the standard uncertainties obtained with the DMC method used, which are between 2 and 3 cm(-1), and agree well with the experimental values of 21.6 and 2.9 cm(-1) for the H and D transfer, respectively.

A density functional theory computational study of adsorption of Di-Meta-Cyano Azobenzene molecules on Si (111) surfaces

NASA Astrophysics Data System (ADS)

Motevalli, Benyamin; Taherifar, Neda; Wu, Bisheng; Tang, Wenxin; Liu, Jefferson Zhe

2017-11-01

The adsorption of di-meta-cyano azobenzene (DMC) cis and trans isomers on non-passivated and passivated Si (111) (7 × 7) surfaces is studied using density functional theory (DFT) calculations. Our results reveal that on the non-passivated surface the 12 Si adatoms are accessible to form chemical bonds with DMC molecules. Interestingly, the trans isomer forms two chemical bonds near the corner hole atom in Si (111) (7 × 7) surface, which is not observed in the widely studied metallic surfaces. The DMC isomers show significant structural distortion in the chemisorption case. The strong chemical bonds (and high bonding energy) could be detrimental to conformation switching between these two isomers under external stimuli. The physisorption case is also examined. Monte Carlo (MC) simulations with empirical force fields were employed to search about 106 different adsorption positions and DMC molecule orientations to identify the stable adsorption sites (up to six). The DFT-PBE and DFT-D2 calculations were then carried out to obtain the relaxed atomistic structures and accurate adsorption energy. We find that it is imperative to take van der Waals (vdW) interaction into account in DFT calculations. Our results show that the adsorption sites generally are encompassed by either the Si adatoms or the passivated H atoms, which could enhance the long-range dispersion interaction between DMC molecules and Si surfaces. The molecular structures of both isomers remain unchanged compared with gas phase. The obtained adsorption energy results ΔEads are moderate (0.2-0.8 eV). At some adsorption sites on the passivated surface, both isomers have similar moderate ΔEads (0.4-0.6 eV), implying promises of molecular switching that should be examined in experiments.

Spin-driven structural effects in alkali doped (4)He clusters from quantum calculations.

PubMed

Bovino, S; Coccia, E; Bodo, E; Lopez-Durán, D; Gianturco, F A

2009-06-14

In this paper, we carry out variational Monte Carlo and diffusion Monte Carlo (DMC) calculations for Li(2)((1)Sigma(g) (+))((4)He)(N) and Li(2)((3)Sigma(u) (+))((4)He)(N) with N up to 30 and discuss in detail the results of our computations. After a comparison between our DMC energies with the "exact" discrete variable representation values for the species with one (4)He, in order to test the quality of our computations at 0 K, we analyze the structural features of the whole range of doped clusters. We find that both species reside on the droplet surface, but that their orientation is spin driven, i.e., the singlet molecule is perpendicular and the triplet one is parallel to the droplet's surface. We have also computed quantum vibrational relaxation rates for both dimers in collision with a single (4)He and we find them to differ by orders of magnitude at the estimated surface temperature. Our results therefore confirm the findings from a great number of experimental data present in the current literature and provide one of the first attempts at giving an accurate, fully quantum picture for the nanoscopic properties of alkali dimers in (4)He clusters.

A dynamic Monte Carlo study of anomalous current voltage behaviour in organic solar cells

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

Feron, K., E-mail: Krishna.Feron@csiro.au; Fell, C. J.; CSIRO Energy Flagship, Newcastle, NSW 2300

2014-12-07

We present a dynamic Monte Carlo (DMC) study of s-shaped current-voltage (I-V) behaviour in organic solar cells. This anomalous behaviour causes a substantial decrease in fill factor and thus power conversion efficiency. We show that this s-shaped behaviour is induced by charge traps that are located at the electrode interface rather than in the bulk of the active layer, and that the anomaly becomes more pronounced with increasing trap depth or density. Furthermore, the s-shape anomaly is correlated with interface recombination, but not bulk recombination, thus highlighting the importance of controlling the electrode interface. While thermal annealing is known tomore » remove the s-shape anomaly, the reason has been not clear, since these treatments induce multiple simultaneous changes to the organic solar cell structure. The DMC modelling indicates that it is the removal of aluminium clusters at the electrode, which act as charge traps, that removes the anomalous I-V behaviour. Finally, this work shows that the s-shape becomes less pronounced with increasing electron-hole recombination rate; suggesting that efficient organic photovoltaic material systems are more susceptible to these electrode interface effects.« less

Full-dimensional quantum calculations of the dissociation energy, zero-point, and 10 K properties of H7+/D7+ clusters using an ab initio potential energy surface.

PubMed

Barragán, Patricia; Pérez de Tudela, Ricardo; Qu, Chen; Prosmiti, Rita; Bowman, Joel M

2013-07-14

Diffusion Monte Carlo (DMC) and path-integral Monte Carlo computations of the vibrational ground state and 10 K equilibrium state properties of the H7 (+)/D7 (+) cations are presented, using an ab initio full-dimensional potential energy surface. The DMC zero-point energies of dissociated fragments H5 (+)(D5 (+))+H2(D2) are also calculated and from these results and the electronic dissociation energy, dissociation energies, D0, of 752 ± 15 and 980 ± 14 cm(-1) are reported for H7 (+) and D7 (+), respectively. Due to the known error in the electronic dissociation energy of the potential surface, these quantities are underestimated by roughly 65 cm(-1). These values are rigorously determined for first time, and compared with previous theoretical estimates from electronic structure calculations using standard harmonic analysis, and available experimental measurements. Probability density distributions are also computed for the ground vibrational and 10 K state of H7 (+) and D7 (+). These are qualitatively described as a central H3 (+)/D3 (+) core surrounded by "solvent" H2/D2 molecules that nearly freely rotate.

The impact of web services at the IRIS DMC

NASA Astrophysics Data System (ADS)

Weekly, R. T.; Trabant, C. M.; Ahern, T. K.; Stults, M.; Suleiman, Y. Y.; Van Fossen, M.; Weertman, B.

2015-12-01

The IRIS Data Management Center (DMC) has served the seismological community for nearly 25 years. In that time we have offered data and information from our archive using a variety of mechanisms ranging from email-based to desktop applications to web applications and web services. Of these, web services have quickly become the primary method for data extraction at the DMC. In 2011, the first full year of operation, web services accounted for over 40% of the data shipped from the DMC. In 2014, over ~450 TB of data was delivered directly to users through web services, representing nearly 70% of all shipments from the DMC that year. In addition to handling requests directly from users, the DMC switched all data extraction methods to use web services in 2014. On average the DMC now handles between 10 and 20 million requests per day submitted to web service interfaces. The rapid adoption of web services is attributed to the many advantages they bring. For users, they provide on-demand data using an interface technology, HTTP, that is widely supported in nearly every computing environment and language. These characteristics, combined with human-readable documentation and existing tools make integration of data access into existing workflows relatively easy. For the DMC, the web services provide an abstraction layer to internal repositories allowing for concentrated optimization of extraction workflow and easier evolution of those repositories. Lending further support to DMC's push in this direction, the core web services for station metadata, timeseries data and event parameters were adopted as standards by the International Federation of Digital Seismograph Networks (FDSN). We expect to continue enhancing existing services and building new capabilities for this platform. For example, the DMC has created a federation system and tools allowing researchers to discover and collect seismic data from data centers running the FDSN-standardized services. A future capability will leverage the DMC's MUSTANG project to select data based on data quality measurements. Within five years, the DMC's web services have proven to be a robust and flexible platform that enables continued growth for the DMC. We expect continued enhancements and adoption of web services.

A Study of the Errors of the Fixed-Node Approximation in Diffusion Monte Carlo

NASA Astrophysics Data System (ADS)

Rasch, Kevin M.

Quantum Monte Carlo techniques stochastically evaluate integrals to solve the many-body Schrodinger equation. QMC algorithms scale favorably in the number of particles simulated and enjoy applicability to a wide range of quantum systems. Advances in the core algorithms of the method and their implementations paired with the steady development of computational assets have carried the applicability of QMC beyond analytically treatable systems, such as the Homogeneous Electron Gas, and have extended QMC's domain to treat atoms, molecules, and solids containing as many as several hundred electrons. FN-DMC projects out the ground state of a wave function subject to constraints imposed by our ansatz to the problem. The constraints imposed by the fixed-node Approximation are poorly understood. One key step in developing any scientific theory or method is to qualify where the theory is inaccurate and to quantify how erroneous it is under these circumstances. I investigate the fixed-node errors as they evolve over changing charge density, system size, and effective core potentials. I begin by studying a simple system for which the nodes of the trial wave function can be solved almost exactly. By comparing two trial wave functions, a single determinant wave function flawed in a known way and a nearly exact wave function, I show that the fixed-node error increases when the charge density is increased. Next, I investigate a sequence of Lithium systems increasing in size from a single atom, to small molecules, up to the bulk metal form. Over these systems, FN-DMC calculations consistently recover 95% or more of the correlation energy of the system. Given this accuracy, I make a prediction for the binding energy of Li4 molecule. Last, I turn to analyzing the fixed-node error in first and second row atoms and their molecules. With the appropriate pseudo-potentials, these systems are iso-electronic, show similar geometries and states. One would expect with identical number of particles involved in the calculation, errors in the respective total energies of the two iso-electronic species would be quite similar. I observe, instead, that the first row atoms and their molecules have errors larger by twice or more in size. I identify a cause for this difference in iso-electronic species. The fixed-node errors in all of these cases are calculated by careful comparison to experimental results, showing that FN-DMC to be a robust tool for understanding quantum systems and also a method for new investigations into the nature of many-body effects.

A dynamic Monte Carlo model for predicting radiant exposure distribution in dental composites: model development and verifications

NASA Astrophysics Data System (ADS)

Chen, Yin-Chu; Ferracane, Jack L.; Prahl, Scott A.

2005-03-01

Photo-cured dental composites are widely used in dental practices to restore teeth due to the esthetic appearance of the composites and the ability to cure in situ. However, their complex optical characteristics make it difficult to understand the light transport within the composites and to predict the depth of cure. Our previous work showed that the absorption and scattering coefficients of the composite changed after the composite was cured. The static Monte Carlo simulation showed that the penetration of radiant exposures differed significantly for cured and uncured optical properties. This means that a dynamic model is required for accurate prediction of radiant exposure in the composites. The purpose of this study was to develop and verify a dynamic Monte Carlo (DMC) model simulating light propagation in dental composites that have dynamic optical properties while photons are absorbed. The composite was divided into many small cubes, each of which had its own scattering and absorption coefficients. As light passed through the composite, the light was scattered and absorbed. The amount of light absorbed in each cube was calculated using Beer's Law and was used to determine the next optical properties in that cube. Finally, the predicted total reflectance and transmittance as well as the optical property during curing were verified numerically and experimentally. Our results showed that the model predicted values agreed with the theoretical values within 1% difference. The DMC model results are comparable with experimental results within 5% differences.

Altered sterol profile induced in Leishmania amazonensis by a natural dihydroxymethoxylated chalcone

PubMed Central

Torres-Santos, Eduardo Caio; Sampaio-Santos, Maria Isabel; Buckner, Frederick S.; Yokoyama, Kohei; Gelb, Michael; Urbina, Julio A.; Rossi-Bergmann, Bartira

2009-01-01

Objectives The effects of the antileishmanial chalcone 2′,6′-dihydroxy-4′-methoxychalcone (DMC) on Leishmania amazonensis sterol composition and biosynthesis were investigated to obtain information about the mechanism of growth inhibition by DMC on this parasite. Methods The interference of sterol biosynthesis by DMC was studied in drug-treated promastigotes by two different methods. (i) Newly synthesized sterols from parasites grown in the presence of [3H]mevalonate were analysed by thin layer chromatography (TLC)/fluorography. (ii) Total sterols extracted from the parasites grown with or without DMC were characterized by gas chromatography coupled to mass spectroscopy (GC/MS). Results TLC and GC/MS analyses of sterols extracted from DMC-treated promastigotes revealed the accumulation of early precursors and a reduction in the levels of C-14 demethylated and C-24 alkylated sterols, as well as a reduction in exogenous cholesterol uptake. Conclusions This study demonstrates that the natural chalcone DMC alters the sterol composition of L. amazonensis and suggests that the parasite target is different from other known sterol inhibitors. PMID:19176591

Progress towards an effective model for FeSe from high-accuracy first-principles quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Busemeyer, Brian; Wagner, Lucas K.

While the origin of superconductivity in the iron-based materials is still controversial, the proximity of the superconductivity to magnetic order is suggestive that magnetism may be important. Our previous work has suggested that first-principles Diffusion Monte Carlo (FN-DMC) can capture magnetic properties of iron-based superconductors that density functional theory (DFT) misses, but which are consistent with experiment. We report on the progress of efforts to find simple effective models consistent with the FN-DMC description of the low-lying Hilbert space of the iron-based superconductor, FeSe. We utilize a procedure outlined by Changlani et al.[1], which both produces parameter values and indications of whether the model is a good description of the first-principles Hamiltonian. Using this procedure, we evaluate several models of the magnetic part of the Hilbert space found in the literature, as well as the Hubbard model, and a spin-fermion model. We discuss which interaction parameters are important for this material, and how the material-specific properties give rise to these interactions. U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research, Scientific Discovery through Advanced Computing (SciDAC) program under Award No. FG02-12ER46875, as well as the NSF Graduate Research Fellowship Program.

First-principles modeling of quantum nuclear effects and atomic interactions in solid 4He at high pressure

NASA Astrophysics Data System (ADS)

Cazorla, Claudio; Boronat, Jordi

2015-01-01

We present a first-principles computational study of solid 4He at T =0 K and pressures up to ˜160 GPa. Our computational strategy consists in using van der Waals density functional theory (DFT-vdW) to describe the electronic degrees of freedom in this material, and the diffusion Monte Carlo (DMC) method to solve the Schrödinger equation describing the behavior of the quantum nuclei. For this, we construct an analytical interaction function based on the pairwise Aziz potential that closely matches the volume variation of the cohesive energy calculated with DFT-vdW in dense helium. Interestingly, we find that the kinetic energy of solid 4He does not increase appreciably with compression for P ≥85 GPa. Also, we show that the Lindemann ratio in dense solid 4He amounts to 0.10 almost independently of pressure. The reliability of customary quasiharmonic DFT (QH DFT) approaches in describing quantum nuclear effects in solids is also studied. We find that QH DFT simulations, although provide a reasonable equation of state in agreement with experiments, are not able to reproduce correctly these critical effects in compressed 4He. In particular, we disclose huge discrepancies of at least ˜50 % in the calculated 4He kinetic energies using both the QH DFT and present DFT-DMC methods.

The phase diagram of solid hydrogen at high pressure: A challenge for first principles calculations

NASA Astrophysics Data System (ADS)

Azadi, Sam; Foulkes, Matthew

2015-03-01

We present comprehensive results for the high-pressure phase diagram of solid hydrogen. We focus on the energetically most favorable molecular and atomic crystal structures. To obtain the ground-state static enthalpy and phase diagram, we use semi-local and hybrid density functional theory (DFT) as well as diffusion quantum Monte Carlo (DMC) methods. The closure of the band gap with increasing pressure is investigated utilizing quasi-particle many-body calculations within the GW approximation. The dynamical phase diagram is calculated by adding proton zero-point energies (ZPE) to static enthalpies. Density functional perturbation theory is employed to calculate the proton ZPE and the infra-red and Raman spectra. Our results clearly demonstrate the failure of DFT-based methods to provide an accurate static phase diagram, especially when comparing insulating and metallic phases. Our dynamical phase diagram obtained using fully many-body DMC calculations shows that the molecular-to-atomic phase transition happens at the experimentally accessible pressure of 374 GPa. We claim that going beyond mean-field schemes to obtain derivatives of the total energy and optimize crystal structures at the many-body level is crucial. This work was supported by the UK engineering and physics science research council under Grant EP/I030190/1, and made use of computing facilities provided by HECTOR, and by the Imperial College London high performance computing centre.

Extended Thomas-Fermi density functional for the unitary Fermi gas

NASA Astrophysics Data System (ADS)

Salasnich, Luca; Toigo, Flavio

2008-11-01

We determine the energy density ξ(3/5)nɛF and the gradient correction λℏ2(∇n)2/(8mn) of the extended Thomas-Fermi (ETF) density functional, where n is the number density and ɛF is the Fermi energy, for a trapped two-component Fermi gas with infinite scattering length (unitary Fermi gas) on the basis of recent diffusion Monte Carlo (DMC) calculations [Phys. Rev. Lett. 99, 233201 (2007)]. In particular we find that ξ=0.455 and λ=0.13 give the best fit of the DMC data with an even number N of particles. We also study the odd-even splitting γN1/9ℏω of the ground-state energy for the unitary gas in a harmonic trap of frequency ω determining the constant γ . Finally we investigate the effect of the gradient term in the time-dependent ETF model by introducing generalized Galilei-invariant hydrodynamics equations.

Capacity in vacuo: an audit of decision-making capacity assessments in a liaison psychiatry service

PubMed Central

Spencer, Benjamin W. J.; Wilson, Gareth; Okon-Rocha, Ewa; Owen, Gareth S.; Wilson Jones, Charlotte

2017-01-01

Aims and method We aimed to audit the documentation of decision-making capacity (DMC) assessments by our liaison psychiatry service against the legal criteria set out in the Mental Capacity Act 2005. We audited 3 months split over a 2-year period occurring before, during and after an educational intervention to staff. Results There were 21 assessments of DMC in month 1 (6.9% of all referrals), 27 (9.7%) in month 16, and 24 (6.6%) in month 21. Only during the intervention (month 16) did any meet our gold-standard (n = 2). Severity of consequences of the decision (odds ratio (OR) 24.4) and not agreeing to the intervention (OR = 21.8) were highly likely to result in lacking DMC. Clinical implications Our audit demonstrated that DMC assessments were infrequent and poorly documented, with no effect of our legally focused educational intervention demonstrated. Our findings of factors associated with the outcome of the assessment of DMC confirm the anecdotal beliefs in this area. Clinicians and service leads need to carefully consider how to make the legal model of DMC more meaningful to clinicians when striving to improve documentation of DMC assessments. PMID:28184310

Capacity in vacuo: an audit of decision-making capacity assessments in a liaison psychiatry service.

PubMed

Spencer, Benjamin W J; Wilson, Gareth; Okon-Rocha, Ewa; Owen, Gareth S; Wilson Jones, Charlotte

2017-02-01

Aims and method We aimed to audit the documentation of decision-making capacity (DMC) assessments by our liaison psychiatry service against the legal criteria set out in the Mental Capacity Act 2005. We audited 3 months split over a 2-year period occurring before, during and after an educational intervention to staff. Results There were 21 assessments of DMC in month 1 (6.9% of all referrals), 27 (9.7%) in month 16, and 24 (6.6%) in month 21. Only during the intervention (month 16) did any meet our gold-standard ( n = 2). Severity of consequences of the decision (odds ratio (OR) 24.4) and not agreeing to the intervention (OR = 21.8) were highly likely to result in lacking DMC. Clinical implications Our audit demonstrated that DMC assessments were infrequent and poorly documented, with no effect of our legally focused educational intervention demonstrated. Our findings of factors associated with the outcome of the assessment of DMC confirm the anecdotal beliefs in this area. Clinicians and service leads need to carefully consider how to make the legal model of DMC more meaningful to clinicians when striving to improve documentation of DMC assessments.

Dimethoxy Curcumin Induces Apoptosis by Suppressing Survivin and Inhibits Invasion by Enhancing E-Cadherin in Colon Cancer Cells.

PubMed

Chen, Dong; Dai, Fang; Chen, Zhehang; Wang, Saisai; Cheng, Xiaobin; Sheng, Qinsong; Lin, Jianjiang; Chen, Wenbin

2016-09-11

BACKGROUND Dimethoxy curcumin (DMC) is a kind of lipophilic analog of curcumin with great improvement in chemical and metabolic stability. DMC has been studied in breast and renal cancer, but no research in colon cancer has been found yet. MATERIAL AND METHODS Two colon cancer cells (HT-29 and SW480) and one normal human colon mucosal epithelial cell (NCM460) were used in this study. We studied the effect of DMC on the proliferation in vitro and in vivo. Transwell migration assay was used to estimate the inhibition of DMC on invasion. Moreover, the expressions of PARP, caspase-3, survivin and E-cadherin were detected to uncover the related signaling pathways by western blotting assay both in vitro and in vivo. RESULTS DMC significantly inhibited the growth of colon cancer cells in dose-dependent manner; IC50 for DMC was calculated to be 43.4, 28.2 and 454.8µM on HT-29, SW480 and NCM460. DMC significantly increased the apoptosis in both HT-29 (p=0.0051) and SW480 (p=0.0013) cells in vitro, and significantly suppressed the growth of both cell lines in vivo. Moreover, DMC reduced the number of migrated cells in both HT-29 (p=0.007) and SW480 (p=0.004) cells. By western blotting analysis, the cleavage of pro-caspases-3 and PARP were clearly induced by DMC to their active form, while the expression of survivin was reduced and E-cadherin was enhanced in both cells in vitro and in vivo. CONCLUSIONS DMC may exert an effective anti-tumor effect in colon cancer cells by down-regulating survivin and upregulating E-cadherin.

Estimating current and future global urban domestic material consumption

NASA Astrophysics Data System (ADS)

Baynes, Timothy Malcolm; Kaviti Musango, Josephine

2018-06-01

Urban material resource requirements are significant at the global level and these are expected to expand with future urban population growth. However, there are no global scale studies on the future material consumption of urban areas. This paper provides estimates of global urban domestic material consumption (DMC) in 2050 using three approaches based on: current gross statistics; a regression model; and a transition theoretic logistic model. All methods use UN urban population projections and assume a simple ‘business-as-usual’ scenario wherein historical aggregate trends in income and material flow continue into the future. A collation of data for 152 cities provided a year 2000 world average DMC/capita estimate, 12 tons/person/year (±22%), which we combined with UN population projections to produce a first-order estimation of urban DMC at 2050 of ~73 billion tons/year (±22%). Urban DMC/capita was found to be significantly correlated (R 2 > 0.9) to urban GDP/capita and area per person through a power law relation used to obtain a second estimate of 106 billion tons (±33%) in 2050. The inelastic exponent of the power law indicates a global tendency for relative decoupling of direct urban material consumption with increasing income. These estimates are global and influenced by the current proportion of developed-world cities in the global population of cities (and in our sample data). A third method employed a logistic model of transitions in urban DMC/capita with regional resolution. This method estimated global urban DMC to rise from approximately 40 billion tons/year in 2010 to ~90 billion tons/year in 2050 (modelled range: 66–111 billion tons/year). DMC/capita across different regions was estimated to converge from a range of 5–27 tons/person/year in the year 2000 to around 8–17 tons/person/year in 2050. The urban population does not increase proportionally during this period and thus the global average DMC/capita increases from ~12 to ~14 tons/person/year, challenging resource decoupling targets.

Decision-making capacity for treatment in psychiatric and medical in-patients: cross-sectional, comparative study†

PubMed Central

Owen, Gareth S.; Szmukler, George; Richardson, Genevra; David, Anthony S.; Raymont, Vanessa; Freyenhagen, Fabian; Martin, Wayne; Hotopf, Matthew

2013-01-01

Background Is the nature of decision-making capacity (DMC) for treatment significantly different in medical and psychiatric patients? Aims To compare the abilities relevant to DMC for treatment in medical and psychiatric patients who are able to communicate a treatment choice. Method A secondary analysis of two cross-sectional studies of consecutive admissions: 125 to a psychiatric hospital and 164 to a medical hospital. The MacArthur Competence Assessment Tool - Treatment and a clinical interview were used to assess decision-making abilities (understanding, appreciating and reasoning) and judgements of DMC. We limited analysis to patients able to express a choice about treatment and stratified the analysis by low and high understanding ability. Results Most people scoring low on understanding were judged to lack DMC and there was no difference by hospital (P = 0.14). In both hospitals there were patients who were able to understand yet lacked DMC (39% psychiatric v. 13% medical in-patients, P<0.001). Appreciation was a better ‘test’ of DMC in the psychiatric hospital (where psychotic and severe affective disorders predominated) (P<0.001), whereas reasoning was a better test of DMC in the medical hospital (where cognitive impairment was common) (P = 0.02). Conclusions Among those with good understanding, the appreciation ability had more salience to DMC for treatment in a psychiatric setting and the reasoning ability had more salience in a medical setting. PMID:23969482

Demethoxycurcumin, a Natural Derivative of Curcumin Abrogates Rotenone-induced Dopamine Depletion and Motor Deficits by Its Antioxidative and Anti-inflammatory Properties in Parkinsonian Rats

PubMed Central

Ramkumar, Muthu; Rajasankar, Srinivasagam; Gobi, Veerapan Venkatesh; Janakiraman, Udaiyappan; Manivasagam, Thamilarasan; Thenmozhi, Arokiasamy Justin; Essa, Musthafa Mohamed; Chidambaram, Ranganathan; Chidambaram, Saravana Babu; Guillemin, Giles J.

2018-01-01

Background: Parkinson's disease (PD) is a progressive neurodegenerative disorder (NDD) associated with the loss of dopaminergic neurons in the substantia nigra and subsequently has an effect on motor function and coordination. The pathology of PD is multifactorial, in which neuroinflammation and oxidative damage are the two of the main protagonists. Objectives: The present study aims to assess the potential antioxidant and anti-inflammatory effects of demethoxycurcumin (DMC), a natural derivative of curcumin, against rotenone-induced PD in rats. Materials and Methods: Rats were randomized and divided into six groups: control, rotenone (0.5 mg/kg/day, intraperitoneal in sunflower oil) treated for 7 days, rotenone and DMC (5, 10, and 20 mg/kg b.w) cotreated, and DMC (20 mg/kg b.w) alone treated groups. Results: Based on the dopamine concentration and biochemical estimations, the effective dose of DMC was selected and the chronic study was performed. At the end of the experimental period, behavioral studies and protein expression patterns of inflammatory markers were analyzed. Rotenone treatment led to motor dysfunctions, neurochemical deficits, and oxidative stress and enhanced expressions of inflammatory markers, whereas oral administration of DMC attenuated all the above. Conclusion: Even though further research is needed to prove its efficacy in clinical trial, the results of our study showed that DMC may offer a promising and new therapeutic lead for the treatment of NDDs including PD. SUMMARY Curcumin and their derivatives have been shown to be potent neuroprotective effectDemethoxycurcumin (DMC) amolerated the rotenone induced behavioural alterationsDMC abrogated the rotenone induced dopamine deficitsDMC attenuated the rotenone induced oxidative stressDMC diminished the rotenone mediated inflammation. Abbreviations used: COX-2: Cyclooxygenase-2; DA: Dopamine; DMC: Demethoxycurcumin; DMRT: Duncan's multiple range test; GSH: Reduced glutathione; GPx: Glutathione peroxidase; IL-1 β: Interleukin-1 β; IL-6: Interleukin-6; iNOS: Inducible nitric oxide synthase; PD: Parkinson's disease; SN: Substantia nigra; SOD: Superoxide dismutase; TBARS: Thiobarbituric acid reactive substances; TNF-α: Tumor necrosis factor-α. PMID:29576695

Construction and development of IGP DMC of China National Seismological Network

NASA Astrophysics Data System (ADS)

Zheng, X.; Zheng, J.; Lin, P.; Yao, Z.; Liang, J.

2011-12-01

In 2003, CEA (China Earthquake Administration) commenced the construction of China Digital Seismological Observation Network. By the end of 2007, a new-generation digital seismological observation system had been established, which consists of 1 National Seismic Network, 32 regional seismic networks, 2 small-aperture seismic arrays, 6 volcano monitoring networks and 19 mobile seismic networks, as well as CENC (China Earthquake Network Center) DMC (Data Management Centre) and IGP (Institute of Geophysics) DMC. Since then, the seismological observation system of China has completely entered a digital time. For operational, data backup and data security considerations, the DMC at the Institute of Geophysics (IGP), CEA was established at the end of 2007. IGP DMC now receives and archives waveform data from more than 1000 permanent seismic stations around China in real-time. After the great Wenchuan and Yushu earthquakes, the real-time waveform data from 56 and 8 portable seismic stations deployed in the aftershock area are added to IGP DMC. The technical system of IGP DMC is designed to conduct data management, processing and service through the network of CEA. We developed and integrated a hardware system with high-performance servers, large-capacity disc arrays, tape library and other facilities, as well as software packages for real-time waveform data receiving, storage, quality control, processing and service. Considering the demands from researchers for large quantities of seismic event waveform data, IGP DMC adopts an innovative "user order" method to extract event waveform data. Users can specify seismic stations, epicenter distance and record length. In a short period of 3 years, IGP DMC has supplied about 350 Terabytes waveform data to over 200 researches of more than 40 academic institutions. According to incomplete statistics, over 40 papers have been published in professional journals, in which 30 papers were indexed by SCI. Now, IGP DMC has become an important platform of promoting seismological researches in China. In the future, IGP DMC will continue to improve its technical system with powerful ability of waveform data processing, management and service, and to provide better and more data service to the research community. We expect IGP DMC to become an exchange and collaboration platform for geo-scientific researchers around the world.

Rapid analyses of dry matter content and carotenoids in fresh cassava roots using a portable visible and near infrared spectrometer (Vis/NIRS).

PubMed

Ikeogu, Ugochukwu N; Davrieux, Fabrice; Dufour, Dominique; Ceballos, Hernan; Egesi, Chiedozie N; Jannink, Jean-Luc

2017-01-01

Portable Vis/NIRS are flexible tools for fast and unbiased analyses of constituents with minimal sample preparation. This study developed calibration models for dry matter content (DMC) and carotenoids in fresh cassava roots using a portable Vis/NIRS system. We examined the effects of eight data pre-treatment combinations on calibration models and assessed calibrations on processed and intact root samples. We compared Vis/NIRS derived-DMC to other phenotyping methods. The results of the study showed that the combination of standard normal variate and de-trend (SNVD) with first derivative calculated on two data points and no smoothing (SNVD+1111) was adequate for a robust model. Calibration performance was higher with processed than the intact root samples for all the traits although intact root models for some traits especially total carotenoid content (TCC) (R2c = 96%, R2cv = 90%, RPD = 3.6 and SECV = 0.63) were sufficient for screening purposes. Using three key quality traits as templates, we developed models with processed fresh root samples. Robust calibrations were established for DMC (R2c = 99%, R2cv = 95%, RPD = 4.5 and SECV = 0.9), TCC (R2c = 99%, R2cv = 91%, RPD = 3.5 and SECV = 2.1) and all Trans β-carotene (ATBC) (R2c = 98%, R2cv = 91%, RPD = 3.5 and SECV = 1.6). Coefficient of determination on independent validation set (R2p) for these traits were also satisfactory for ATBC (91%), TCC (88%) and DMC (80%). Compared to other methods, Vis/NIRS-derived DMC from both intact and processed roots had very high correlation (>0.95) with the ideal oven-drying than from specific gravity method (0.49). There was equally a high correlation (0.94) between the intact and processed Vis/NIRS DMC. Therefore, the portable Vis/NIRS could be employed for the rapid analyses of DMC and quantification of carotenoids in cassava for nutritional and breeding purposes.

Depression and decision-making capacity for treatment or research: a systematic review

PubMed Central

2013-01-01

Background Psychiatric disorders can pose problems in the assessment of decision-making capacity (DMC). This is so particularly where psychopathology is seen as the extreme end of a dimension that includes normality. Depression is an example of such a psychiatric disorder. Four abilities (understanding, appreciating, reasoning and ability to express a choice) are commonly assessed when determining DMC in psychiatry and uncertainty exists about the extent to which depression impacts capacity to make treatment or research participation decisions. Methods A systematic review of the medical ethical and empirical literature concerning depression and DMC was conducted. Medline, EMBASE and PsycInfo databases were searched for studies of depression and consent and DMC. Empirical studies and papers containing ethical analysis were extracted and analysed. Results 17 publications were identified. The clinical ethics studies highlighted appreciation of information as the ability that can be impaired in depression, indicating that emotional factors can impact on DMC. The empirical studies reporting decision-making ability scores also highlighted impairment of appreciation but without evidence of strong impact. Measurement problems, however, looked likely. The frequency of clinical judgements of lack of DMC in people with depression varied greatly according to acuity of illness and whether judgements are structured or unstructured. Conclusions Depression can impair DMC especially if severe. Most evidence indicates appreciation as the ability primarily impaired by depressive illness. Understanding and measuring the appreciation ability in depression remains a problem in need of further research. PMID:24330745

AtDMC1, the Arabidopsis homologue of the yeast DMC1 gene: characterization, transposon-induced allelic variation and meiosis-associated expression.

PubMed

Klimyuk, V I; Jones, J D

1997-01-01

Based on homologies between the yeast DMC1 and the lily LIM15 meiosis-specific genes, degenerate PCR primers were designed that amplified the Arabidopsis DMC1 gene (AtDMC1). AtDMC1 genomic DNA (8 kb) was sequenced, and the transcript was characterized by reverse transcriptase-polymerase chain reaction (RT-PCR) and by 5' and 3' RACE (rapid amplification of cDNA ends). The AtDMC1 gene contains 15 exons and 14 introns. RNA in situ hybridization analysis showed that expression of the AtDMC1 is restricted to pollen mother cells in anthers and to megaspore mother cells in ovules. The AtDMC1 promoter was fused to the GUS reporter gene, and conferred meiosis-associated expression in both male and female floral lineages. Comparison of AtDMC1 isolated from Landsberg erecta ecotype to its Columbia allele ArLIM15, revealed the presence of a 1874 bp transposon-like element within the promoter region of ArLIM15. RT-PCR analysis showed that the expression levels of AtDMC1 and ArLIM15 are similar. Possible uses for the AtDMC1 promoter are discussed.

The combined EarthScope data set at the IRIS DMC

NASA Astrophysics Data System (ADS)

Trabant, C.; Sharer, G.; Benson, R.; Ahern, T.

2007-12-01

The IRIS Data Management Center (DMC) is the perpetual archive and access point for an ever-increasing variety of geophysical data in terms of volume, geographic distribution and scientific value. A particular highlight is the combined data set produced by the EarthScope project. The DMC archives data from each of the primary components: USArray, the Plate Boundary Observatory (PBO) & the San Andreas Fault Observatory at Depth (SAFOD). Growing at over 4.6 gigabytes per day, the USArray data set currently totals approximately 5 terabytes. Composed of four separate sub-components: the Permanent, Transportable, Flexible and Magnetotelluric Arrays, the USArray data set provides a multi-scale view of the western United States at present and the conterminous United States when it is completed. The primary data from USArray are in the form of broadband and short-period seismic recordings and magnetotelluric measurements. Complementing the data from USArray are the short- period, borehole seismic data and borehole and laser strain data from PBO. The DMC also archives the high- resolution seismic data from instruments in the SAFOD main and pilot drill holes. The SAFOD seismic data is available in two forms: lower-rate monitoring channels sampled at 250 hertz and full resolution channels varying between 1 and 4 kilohertz. Beyond data collection and archive management the DMC performs value-added functions. All data arriving at the DMC as real-time data streams are processed by QUACK, an automated Quality Control (QC) system. All the measurements made by this system are stored in a database and made available to data contributors and users via a web interface including customized report generation. In addition to the automated QC measurements, quality control is performed on USArray data at the DMC by a team of analysts. The primary functions of the analysts are to routinely report data quality assessment to the respective network operators and log serious, unfixable data issues for reference by data users. All of these data are managed in a unified SEED format archive and are seamlessly available to data users via the DMC's&pstandard data access methods along with all the other data managed by the DMC. The only exception is high resolution, special case SAFOD seismic data that is retained in its original SEG-2 format as an assembled data set. A data user can choose between a handful of data access methods ranging from simple email requests to technologically advanced CORBA-based access, streamlining the "information into application" philosophy. Currently totally over 8.5 terabytes and growing, the combined EarthScope data at the DMC provides an unparalleled, multi-measurement record of geophysical information ideal for determining Earth structure and processes in the United States and beyond. A website is maintained to provide current information regarding EarthScope data at the DMC: http://www.iris.edu/earthscope/.

Diversity or disarray? A systematic review of decision-making capacity for treatment and research in schizophrenia and other non-affective psychoses.

PubMed

Spencer, B W J; Shields, G; Gergel, T; Hotopf, M; Owen, G S

2017-08-01

Valid consent for treatment or research participation requires that an individual has decision-making capacity (DMC), which is the ability to make a specific decision. There is evidence that the psychopathology of schizophrenia can compromise DMC. The objective of this review was to examine the presence or absence of DMC in schizophrenia and the socio-demographic/psychopathological factors associated. We searched three databases Embase, Ovid MEDLINE(R), and PsycINFO for studies reporting data on the proportion of DMC for treatment and research (DMC-T and DMC-R), and/or socio-demographic/psychopathological associations with ability to make such decisions, in people with schizophrenia and related illnesses. A total of 40 studies were identified. While high levels of heterogeneity limited direct comparison, meta-analysis of inpatient data showed that DMC-T was present in 48% of people. Insight was strongly associated with DMC-T. Neurocognitive deficits were strongly associated with lack of DMC-R and to a lesser extent DMC-T. With the exception of years of education, there was no evidence for an association with socio-demographic factors. Insight and neurocognitive deficits are most closely associated with DMC in schizophrenia. The lack of an association with socio-demographic factors dispels common misperceptions regarding DMC and characteristics such as age. Although our results reveal a wide spectrum of DMC-T and DMC-R in schizophrenia, this could be partly due to the complexity of the DMC construct and the heterogeneity of existing studies. To facilitate systematic review research, there is a need for improvement within research study design and increased consistency of concepts and tools.

Gas evolution from cathode materials: A pathway to solvent decomposition concomitant to SEI formation.

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

Browning, Katie L; Baggetto, Loic; Unocic, Raymond R

This work reports a method to explore the catalytic reactivity of electrode surfaces towards the decomposition of carbonate solvents [ethylene carbonate (EC), dimethyl carbonate (DMC), and EC/DMC]. We show that the decomposition of a 1:1 wt% EC/DMC mixture is accelerated over certain commercially available LiCoO2 materials resulting in the formation of CO2 while over pure EC or DMC the reaction is much slower or negligible. The solubility of the produced CO2 in carbonate solvents is high (0.025 grams/mL) which masks the effect of electrolyte decomposition during storage or use. The origin of this decomposition is not clear but it ismore » expected to be present on other cathode materials and may affect the analysis of SEI products as well as the safety of Li-ion batteries.« less

Dmc1 of Schizosaccharomyces pombe plays a role in meiotic recombination.

PubMed

Fukushima, K; Tanaka, Y; Nabeshima, K; Yoneki, T; Tougan, T; Tanaka, S; Nojima, H

2000-07-15

We report here a Schizosaccharomyces pombe gene (dmc1(+)) that resembles budding yeast DMC1 in the region immediately upstream of the rad24(+) gene. We showed by northern and Southern blot analysis that dmc1(+) and rad24(+) are co-transcribed as a bicistronic mRNA of 2.8 kb with meiotic specificity, whereas rad24(+) itself is constitutively transcribed as a 1.0-kb mRNA species during meiosis. Induction of the bicistronic transcript is under the control of a meiosis-specific transcription factor, Ste11. Disruption of both dmc1(+) and rad24(+) had no effect on mitosis or spore formation, and dmc1Delta cells displayed no change in sensitivity to UV or gamma irradiation relative to the wild type. Tetrad analysis indicated that Dmc1 is involved in meiotic recombination. Analysis of gene conversion frequencies using single and double mutants of dmc1 and rhp51 indicated that both Dmc1 and Rhp51 function in meiotic gene conversion. These observations, together with a high level of sequence identity, indicate that the dmc1(+) gene of S. POMBE: is a structural homolog of budding yeast DMC1, sharing both similar and distinct functions in meiosis.

Dmc1 Functions in a Saccharomyces Cerevisiae Meiotic Pathway That Is Largely Independent of the Rad51 Pathway

PubMed Central

Dresser, M. E.; Ewing, D. J.; Conrad, M. N.; Dominguez, A. M.; Barstead, R.; Jiang, H.; Kodadek, T.

1997-01-01

Meiotic recombination in the yeast Saccharomyces cerevisiae requires two similar recA-like proteins, Dmc1p and Rad51p. A screen for dominant meiotic mutants provided DMC1-G126D, a dominant allele mutated in the conserved ATP-binding site (specifically, the A-loop motif) that confers a null phenotype. A recessive null allele, dmc1-K69E, was isolated as an intragenic suppressor of DMC1-G126D. Dmc1-K69Ep, unlike Dmc1p, does not interact homotypically in a two-hybrid assay, although it does interact with other fusion proteins identified by two-hybrid screen with Dmc1p. Dmc1p, unlike Rad51p, does not interact in the two-hybrid assay with Rad52p or Rad54p. However, Dmc1p does interact with Tid1p, a Rad54p homologue, with Tid4p, a Rad16p homologue, and with other fusion proteins that do not interact with Rad51p, suggesting that Dmc1p and Rad51p function in separate, though possibly overlapping, recombinational repair complexes. Epistasis analysis suggests that DMC1 and RAD51 function in separate pathways responsible for meiotic recombination. Taken together, our results are consistent with a requirement for DMC1 for meiosis-specific entry of DNA double-strand break ends into chromatin. Interestingly, the pattern on CHEF gels of chromosome fragments that result from meiotic DNA double-strand break formation is different in DMC1 mutant strains from that seen in rad50S strains. PMID:9335591

Psychometric Properties of the Deep Muscle Contraction Scale for Assessment of the Drawing-in Maneuver in Patients With Chronic Nonspecific Low Back Pain.

PubMed

Oliveira, Crystian B; Negrão Filho, Ruben F; Franco, Márcia R; Morelhão, Priscila K; Araujo, Amanda C; Pinto, Rafael Z

2017-06-01

Study Design A prospective cohort study. Background Motor control dysfunctions have been commonly reported in patients with chronic nonspecific low back pain (LBP). Physical therapists need clinical tools with adequate psychometric properties to assess such patients in clinical practice. The deep muscle contraction (DMC) scale is a clinical rating scale for assessing patients' ability to voluntarily contract deep abdominal muscles. Objectives To investigate the intrarater reliability, floor and ceiling effects, internal and external responsiveness, and correlation analysis (with ultrasound measures) of the DMC scale in patients with chronic nonspecific LBP undergoing a lumbar stabilization exercise program. Methods Sixty-two patients with chronic nonspecific LBP were included. At baseline, self-report questionnaires were administered to patients and a trained assessor evaluated abdominal muscle recruitment with the DMC scale and ultrasound imaging. Four ratios of the change in abdominal muscle thickness between the resting and contracted states were calculated through the ultrasound measures. After 1 week, the same ultrasound measures and DMC scale were collected again for the reliability analysis. The proportions of patients with the lowest and highest scores on the DMC scale were calculated to investigate floor and ceiling effects. All patients underwent a lumbar stabilization program, administered twice a week for 8 weeks. After the treatment period, all measures were collected again, with the addition of the global perceived effect scale, to assess the internal and external responsiveness of the measures. Correlation coefficients between ultrasound ratios and DMC scale total and subscale scores were also calculated. Results The intrarater reliability of the DMC scale and the 4 ratios of abdominal muscle thickness varied from moderate to excellent. The DMC scale showed no floor or ceiling effects. Results for internal responsiveness of the DMC scale showed large effect sizes (2.26; 84% confidence interval [CI]: 2.06, 2.45), whereas the external responsiveness was below the proposed threshold (area under the curve = 0.54; 95% CI: 0.39, 0.68). Fair and significant correlations between some ultrasound ratios and DMC subscales were found. Conclusion The DMC scale was demonstrated to be a reliable tool, with no ceiling and floor effects, and to detect change in the ability to contract the deep abdominal muscles after a lumbar stabilization exercise program, but with low accuracy for estimating patient-perceived clinical outcome. J Orthop Sports Phys Ther 2017;47(6):432-441. doi:10.2519/jospt.2017.7140.

Highly efficient extraction and lipase-catalyzed transesterification of triglycerides from Chlorella sp. KR-1 for production of biodiesel.

PubMed

Lee, Ok Kyung; Kim, Young Hyun; Na, Jeong-Geol; Oh, You-Kwan; Lee, Eun Yeol

2013-11-01

We developed a method for the highly efficient lipid extraction and lipase-catalyzed transesterification of triglyceride from Chlorella sp. KR-1 using dimethyl carbonate (DMC). Almost all of the total lipids, approximately 38.9% (w/w) of microalgae dry weight, were extracted from the dried microalgae biomass using a DMC and methanol mixture (7:3 (v/v)). The extracted triglycerides were transesterified into fatty acid methyl esters (FAMEs) using Novozyme 435 as the biocatalyst in DMC. Herein, DMC was used as the reaction medium and acyl acceptor. The reaction conditions were optimized and the FAMEs yield was 293.82 mg FAMEs/g biomass in 6 h of reaction time at 60 °C in the presence of 0.2% (v/v) water. Novozyme 435 was reused more than ten times while maintaining relative FAMEs conversion that was greater than 90% of the initial FAMEs conversion. Copyright © 2013 Elsevier Ltd. All rights reserved.

Decision-making competence predicts domain-specific risk attitudes

PubMed Central

Weller, Joshua A.; Ceschi, Andrea; Randolph, Caleb

2015-01-01

Decision-making competence (DMC) reflects individual differences in rational responding across several classic behavioral decision-making tasks. Although it has been associated with real-world risk behavior, less is known about the degree to which DMC contributes to specific components of risk attitudes. Utilizing a psychological risk-return framework, we examined the associations between risk attitudes and DMC. Italian community residents (n = 804) completed an online DMC measure, using a subset of the original Adult-DMC battery. Participants also completed a self-reported risk attitude measure for three components of risk attitudes (risk-taking, risk perceptions, and expected benefits) across six risk domains. Overall, greater performance on the DMC component scales were inversely, albeit modestly, associated with risk-taking tendencies. Structural equation modeling results revealed that DMC was associated with lower perceived expected benefits for all domains. In contrast, its association with perceived risks was more domain-specific. These analyses also revealed stronger indirect effects for the DMC → expected benefits → risk-taking path than the DMC → perceived risk → risk-taking path, especially for behaviors that may be considered more maladaptive in nature. These results suggest that DMC performance differentially impacts specific components of risk attitudes, and may be more strongly related to the evaluation of expected value of a specific behavior. PMID:26029128

Scale-dependent diffusion anisotropy in nanoporous silicon

PubMed Central

Kondrashova, Daria; Lauerer, Alexander; Mehlhorn, Dirk; Jobic, Hervé; Feldhoff, Armin; Thommes, Matthias; Chakraborty, Dipanjan; Gommes, Cedric; Zecevic, Jovana; de Jongh, Petra; Bunde, Armin; Kärger, Jörg; Valiullin, Rustem

2017-01-01

Nanoporous silicon produced by electrochemical etching of highly B-doped p-type silicon wafers can be prepared with tubular pores imbedded in a silicon matrix. Such materials have found many technological applications and provide a useful model system for studying phase transitions under confinement. This paper reports a joint experimental and simulation study of diffusion in such materials, covering displacements from molecular dimensions up to tens of micrometers with carefully selected probe molecules. In addition to mass transfer through the channels, diffusion (at much smaller rates) is also found to occur in directions perpendicular to the channels, thus providing clear evidence of connectivity. With increasing displacements, propagation in both axial and transversal directions is progressively retarded, suggesting a scale-dependent, hierarchical distribution of transport resistances (“constrictions” in the channels) and of shortcuts (connecting “bridges”) between adjacent channels. The experimental evidence from these studies is confirmed by molecular dynamics (MD) simulation in the range of atomistic displacements and rationalized with a simple model of statistically distributed “constrictions” and “bridges” for displacements in the micrometer range via dynamic Monte Carlo (DMC) simulation. Both ranges are demonstrated to be mutually transferrable by DMC simulations based on the pore space topology determined by electron tomography. PMID:28106047

DLH1 is a functional Candida albicans homologue of the meiosis-specific gene DMC1

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

Diener, A.C.; Fink, G.R.

1996-06-01

DMC1/LIM15 homologue 1 (DLH1), a gene related to meiosis-specific genes, has been isolated from Candida albicans, a fungus thought not to undergo meiosis. The deduced protein sequence of DLH1 contains 74% amino acid identity with Dmc1p from Saccharomyces cerevisiae and 63% with Lim15p from the plant Lilium longiflorum, meiosis-specific homologous of Escherichia coli RecA. Candida DLH1 complements a dmc1/dmc1 null mutant in S. cerevisiae. High copy expression of DLH1 restores both sporulation and meiotic recombination to a Saccharomyces dmc1/{Delta}/dmc1{Delta} strain. Unlike the DMC1 gene, which is transcribed only in meiotic cells, the heterologous Candida DLH1 gene is transcribed in bothmore » vegetative and meiotic cells of S. cerevisiae. Transcription of DLH1 is not detected or induced in C. albicans under conditions that induce DMC1 and meiosis in S. cerevisiae. The presence of an intact homologue of a meiosis-specific gene in C. albicans raises the possibility that this organism has a cryptic meiotic pathway. 25 refs., 6 figs., 3 tabs.« less

Quantitative estimation of localization errors of 3d transition metal pseudopotentials in diffusion Monte Carlo

DOE PAGES

Dzubak, Allison L.; Krogel, Jaron T.; Reboredo, Fernando A.

2017-07-10

The necessarily approximate evaluation of non-local pseudopotentials in diffusion Monte Carlo (DMC) introduces localization errors. In this paper, we estimate these errors for two families of non-local pseudopotentials for the first-row transition metal atoms Sc–Zn using an extrapolation scheme and multideterminant wavefunctions. Sensitivities of the error in the DMC energies to the Jastrow factor are used to estimate the quality of two sets of pseudopotentials with respect to locality error reduction. The locality approximation and T-moves scheme are also compared for accuracy of total energies. After estimating the removal of the locality and T-moves errors, we present the range ofmore » fixed-node energies between a single determinant description and a full valence multideterminant complete active space expansion. The results for these pseudopotentials agree with previous findings that the locality approximation is less sensitive to changes in the Jastrow than T-moves yielding more accurate total energies, however not necessarily more accurate energy differences. For both the locality approximation and T-moves, we find decreasing Jastrow sensitivity moving left to right across the series Sc–Zn. The recently generated pseudopotentials of Krogel et al. reduce the magnitude of the locality error compared with the pseudopotentials of Burkatzki et al. by an average estimated 40% using the locality approximation. The estimated locality error is equivalent for both sets of pseudopotentials when T-moves is used. Finally, for the Sc–Zn atomic series with these pseudopotentials, and using up to three-body Jastrow factors, our results suggest that the fixed-node error is dominant over the locality error when a single determinant is used.« less

Demethoxycurcumin Suppresses Migration and Invasion of Human Cervical Cancer HeLa Cells via Inhibition of NF-κB Pathways.

PubMed

Lin, Chin-Chung; Kuo, Chao-Lin; Huang, Yi-Ping; Chen, Cheng-Yen; Hsu, Ming-Jie; Chu, Yung Lin; Chueh, Fu-Shin; Chung, Jing-Gung

2018-05-01

Demethoxycurcumin (DMC), one of the curcuminoids present in turmeric, has been shown to induce cell death in many human cancer cell lines, however, there has not been any investigation on whether DMC inhibits metastatic activity in human cervical cancer cells in vitro. In the present study, DMC at 2.5-15 μM decreased cell number, thus, we used IC 20 (7.5 μM) for further investigation of its anti-metastatic activity in human cervical cancer HeLa cells. The wound healing, migration, invasion, zymography, and western blotting assays were used to investigate the effects of DMC on HeLa cells. The wound healing assay was used to show that DMC suppressed cell movement of HeLa cells. Furthermore, the trans-well chamber assay was used to show that DMC suppressed HeLa cell migration and invasion. Gelatin zymography assay did not show any significant effects of DMC on the gelatinolytic activity (MMP-2 and -9) in conditioned media of HeLa cells treated by DMC. Western blotting showed that DMC significantly reduced protein levels of GRB2, MMP-2, ERK1/2, N-cadherin and Ras but increased the levels of E-cadherin and NF-κB in HeLa cells. Confocal laser microscopy indicated that DMC increased NF-κB in HeLa cells confirming the results from Western blotting. DMC may be used as a novel anti-metastatic agent for the treatment of human cervical cancer in the future. Copyright© 2018, International Institute of Anticancer Research (Dr. George J. Delinasios), All rights reserved.

OsDMC1 Is Not Required for Homologous Pairing in Rice Meiosis1[OPEN

PubMed Central

Tang, Ding; Liu, Xiaofei; Du, Guijie; Shen, Yi; Li, Yafei; Cheng, Zhukuan

2016-01-01

Meiotic homologous recombination is pivotal to sexual reproduction. DMC1, a conserved recombinase, is involved in directing single-end invasion between interhomologs during meiotic recombination. In this study, we identified OsDMC1A and OsDMC1B, two closely related proteins in rice (Oryza sativa) with high sequence similarity to DMC1 proteins from other species. Analysis of Osdmc1a and Osdmc1b Tos17 insertion mutants indicated that these genes are functionally redundant. Immunolocalization analysis revealed OsDMC1 foci occurred at leptotene, which disappeared from late pachytene chromosomes in wild-type meiocytes. According to cytological analyses, homologous pairing is accomplished in the Osdmc1a Osdmc1b double mutant, but synapsis is seriously disrupted. The reduced number of bivalents and abnormal OsHEI10 foci in Osdmc1a Osdmc1b establishes an essential role for OsDMC1 in crossover formation. In the absence of OsDMC1, early recombination events probably occur normally, leading to normal localization of γH2AX, PAIR3, OsMRE11, OsCOM1, and OsRAD51C. Moreover, OsDMC1 was not detected in pairing-defective mutants, such as pair2, pair3, Oscom1, and Osrad51c, while it was loaded onto meiotic chromosomes in zep1, Osmer3, Oszip4, and Oshei10. Taken together, these results suggest that during meiosis, OsDMC1 is dispensable for homologous pairing in rice, which is quite different from the DMC1 homologs identified so far in other organisms. PMID:26960731

Artemisia dracunculus L. polyphenols complexed to soy protein show enhanced bioavailability and hypoglycemic activity in C57BL/6 mice

PubMed Central

Ribnicky, D.M.; Roopchand, D.E.; Poulev, A; Kuhn, P.; Oren, A.; Cefalu, W.T.; Raskin, I.

2014-01-01

Objective Scientifically-validated food-based interventions are a practical means of addressing the epidemic of metabolic syndrome. An ethanolic extract of Artemisia dracunculus L. (PMI-5011) containing bioactive polyphenols, such as 2′, 4′–dihydroxy-4-methoxydihydrochalcone (DMC-2), improved insulin resistance in vitro and in vivo. Plant polyphenols are concentrated and stabilized when complexed to protein-rich matrices, such as soy protein isolate (SPI), which act as effective food-based delivery vehicles. In this study we compared bioaccessibility, bioavailability and efficacy of polyphenols extracted from A. dracunculus and delivered as PMI-5011 (ethanolic extract alone), formulated with the non-food excipient Gelucire®, (5011- Gelucire), or sorbed to SPI (5011-Nutrasorb®). Materials and Methods PMI-5011, 5011-Gelucire or 5011-Nutrasorb each containing 162 μg of DMC-2 was delivered to the TNO Intestinal Model-1 (TIM-1) of the human upper gastrointestinal tract to compare the effect of delivery vehicle on DMC-2 bioaccessibility. C57BL6/J mice were orally administered 5011-Nutrasorb or PMI-5011 to compare effects of polyphenol-protein complexation on acute hypoglycemic activity and bioavailability of DMC-2 in serum. Results At 500 mg/kg, 5011-Nutrasorb and PMI-5011 had similar hypoglycemic activity in high fat diet-induced diabetes mouse model despite the fact that 5011-Nutrasorb delivered 15-times less DMC-2 (40 μg/kg vs. 600 μg/kg). This can be partially explained by 8 times greater DMC-2 absorption into serum from 5011-Nutrasorb than from PMI-5011. TIM-1 experiments confirmed higher total bioaccessibility of DMC-2 in vitro when delivered in 5011-Nutrasorb (50.2 %) or Gelucire-5011 (44.4 %) compared to PMI-5011 (27.1 %) (p = 0.08). Conclusion Complexation with soy protein makes anti-diabetic A. dracunculus polyphenols more bioavailable and bioaccessible. PMID:24985105

Stronger proteasomal inhibition and higher CHOP induction are responsible for more effective induction of paraptosis by dimethoxycurcumin than curcumin

PubMed Central

Yoon, M J; Kang, Y J; Lee, J A; Kim, I Y; Kim, M A; Lee, Y S; Park, J H; Lee, B Y; Kim, I A; Kim, H S; Kim, S-A; Yoon, A-R; Yun, C-O; Kim, E-Y; Lee, K; Choi, K S

2014-01-01

Although curcumin suppresses the growth of a variety of cancer cells, its poor absorption and low systemic bioavailability have limited its translation into clinics as an anticancer agent. In this study, we show that dimethoxycurcumin (DMC), a methylated, more stable analog of curcumin, is significantly more potent than curcumin in inducing cell death and reducing the clonogenicity of malignant breast cancer cells. Furthermore, DMC reduces the tumor growth of xenografted MDA-MB 435S cells more strongly than curcumin. We found that DMC induces paraptosis accompanied by excessive dilation of mitochondria and the endoplasmic reticulum (ER); this is similar to curcumin, but a much lower concentration of DMC is required to induce this process. DMC inhibits the proteasomal activity more strongly than curcumin, possibly causing severe ER stress and contributing to the observed dilation. DMC treatment upregulates the protein levels of CCAAT-enhancer-binding protein homologous protein (CHOP) and Noxa, and the small interfering RNA-mediated suppression of CHOP, but not Noxa, markedly attenuates DMC-induced ER dilation and cell death. Interestingly, DMC does not affect the viability, proteasomal activity or CHOP protein levels of human mammary epithelial cells, suggesting that DMC effectively induces paraptosis selectively in breast cancer cells, while sparing normal cells. Taken together, these results suggest that DMC triggers a stronger proteasome inhibition and higher induction of CHOP compared with curcumin, giving it more potent anticancer effects on malignant breast cancer cells. PMID:24625971

A systematic review of the reporting of Data Monitoring Committees' roles, interim analysis and early termination in pediatric clinical trials

PubMed Central

2009-01-01

Background Decisions about interim analysis and early stopping of clinical trials, as based on recommendations of Data Monitoring Committees (DMCs), have far reaching consequences for the scientific validity and clinical impact of a trial. Our aim was to evaluate the frequency and quality of the reporting on DMC composition and roles, interim analysis and early termination in pediatric trials. Methods We conducted a systematic review of randomized controlled clinical trials published from 2005 to 2007 in a sample of four general and four pediatric journals. We used full-text databases to identify trials which reported on DMCs, interim analysis or early termination, and included children or adolescents. Information was extracted on general trial characteristics, risk of bias, and a set of parameters regarding DMC composition and roles, interim analysis and early termination. Results 110 of the 648 pediatric trials in this sample (17%) reported on DMC or interim analysis or early stopping, and were included; 68 from general and 42 from pediatric journals. The presence of DMCs was reported in 89 of the 110 included trials (81%); 62 papers, including 46 of the 89 that reported on DMCs (52%), also presented information about interim analysis. No paper adequately reported all DMC parameters, and nine (15%) reported all interim analysis details. Of 32 trials which terminated early, 22 (69%) did not report predefined stopping guidelines and 15 (47%) did not provide information on statistical monitoring methods. Conclusions Reporting on DMC composition and roles, on interim analysis results and on early termination of pediatric trials is incomplete and heterogeneous. We propose a minimal set of reporting parameters that will allow the reader to assess the validity of trial results. PMID:20003383

TU-F-17A-08: The Relative Accuracy of 4D Dose Accumulation for Lung Radiotherapy Using Rigid Dose Projection Versus Dose Recalculation On Every Breathing Phase

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

Lamb, J; Lee, C; Tee, S

2014-06-15

Purpose: To investigate the accuracy of 4D dose accumulation using projection of dose calculated on the end-exhalation, mid-ventilation, or average intensity breathing phase CT scan, versus dose accumulation performed using full Monte Carlo dose recalculation on every breathing phase. Methods: Radiotherapy plans were analyzed for 10 patients with stage I-II lung cancer planned using 4D-CT. SBRT plans were optimized using the dose calculated by a commercially-available Monte Carlo algorithm on the end-exhalation 4D-CT phase. 4D dose accumulations using deformable registration were performed with a commercially available tool that projected the planned dose onto every breathing phase without recalculation, as wellmore » as with a Monte Carlo recalculation of the dose on all breathing phases. The 3D planned dose (3D-EX), the 3D dose calculated on the average intensity image (3D-AVE), and the 4D accumulations of the dose calculated on the end-exhalation phase CT (4D-PR-EX), the mid-ventilation phase CT (4D-PR-MID), and the average intensity image (4D-PR-AVE), respectively, were compared against the accumulation of the Monte Carlo dose recalculated on every phase. Plan evaluation metrics relating to target volumes and critical structures relevant for lung SBRT were analyzed. Results: Plan evaluation metrics tabulated using 4D-PR-EX, 4D-PR-MID, and 4D-PR-AVE differed from those tabulated using Monte Carlo recalculation on every phase by an average of 0.14±0.70 Gy, - 0.11±0.51 Gy, and 0.00±0.62 Gy, respectively. Deviations of between 8 and 13 Gy were observed between the 4D-MC calculations and both 3D methods for the proximal bronchial trees of 3 patients. Conclusions: 4D dose accumulation using projection without re-calculation may be sufficiently accurate compared to 4D dose accumulated from Monte Carlo recalculation on every phase, depending on institutional protocols. Use of 4D dose accumulation should be considered when evaluating normal tissue complication probabilities as well as in clinical situations where target volumes are directly inferior to mobile critical structures.« less

A New Method for Non-destructive Measurement of Biomass, Growth Rates, Vertical Biomass Distribution and Dry Matter Content Based on Digital Image Analysis

PubMed Central

Tackenberg, Oliver

2007-01-01

Background and Aims Biomass is an important trait in functional ecology and growth analysis. The typical methods for measuring biomass are destructive. Thus, they do not allow the development of individual plants to be followed and they require many individuals to be cultivated for repeated measurements. Non-destructive methods do not have these limitations. Here, a non-destructive method based on digital image analysis is presented, addressing not only above-ground fresh biomass (FBM) and oven-dried biomass (DBM), but also vertical biomass distribution as well as dry matter content (DMC) and growth rates. Methods Scaled digital images of the plants silhouettes were taken for 582 individuals of 27 grass species (Poaceae). Above-ground biomass and DMC were measured using destructive methods. With image analysis software Zeiss KS 300, the projected area and the proportion of greenish pixels were calculated, and generalized linear models (GLMs) were developed with destructively measured parameters as dependent variables and parameters derived from image analysis as independent variables. A bootstrap analysis was performed to assess the number of individuals required for re-calibration of the models. Key Results The results of the developed models showed no systematic errors compared with traditionally measured values and explained most of their variance (R2 ≥ 0·85 for all models). The presented models can be directly applied to herbaceous grasses without further calibration. Applying the models to other growth forms might require a re-calibration which can be based on only 10–20 individuals for FBM or DMC and on 40–50 individuals for DBM. Conclusions The methods presented are time and cost effective compared with traditional methods, especially if development or growth rates are to be measured repeatedly. Hence, they offer an alternative way of determining biomass, especially as they are non-destructive and address not only FBM and DBM, but also vertical biomass distribution and DMC. PMID:17353204

Mitomycin C and decarbamoyl mitomycin C induce p53-independent p21WAF1/CIP1 activation

PubMed Central

Cheng, Shu-Yuan; Seo, Jiwon; Huang, Bik Tzu; Napolitano, Tanya; Champeil, Elise

2016-01-01

Mitomycin C (MC), a commonly used anticancer drug, induces DNA damage via DNA alkylation. Decarbamoyl mitomycin C (DMC), another mitomycin lacking the carbamate at C10, generates similar lesions as MC. Interstrand cross-links (ICLs) are believed to be the lesions primarily responsible for the cytotoxicity of MC and DMC. The major ICL generated by MC (α-ICL) has a trans stereochemistry at the guanine-drug linkage whereas the major ICL from DMC (β-ICL) has the opposite, cis, stereochemistry. In addition, DMC can provoke strong p53-independent cell death. Our hypothesis is that the stereochemistry of the major unique β-ICL generated by DMC is responsible for this p53-independent cell death signaling. p53 gene is inactively mutated in more than half of human cancers. p21WAF1/CIP1 known as a major effector of p53 is involved in p53-dependent and -independent control of cell proliferation and death. This study revealed the role of p21WAF1/CIP1 on MC and DMC triggered cell damage. MCF-7 (p53-proficient) and K562 (p53-deficient) cells were used. Cell cycle distributions were shifted to the G1/S phase in MCF-7 treated with MC and DMC, but were shifted to the S phase in K562. p21WAF1/CIP1 activation was observed in both cells treated with MC and DMC, and DMC triggered more significant activation. Knocking down p53 in MCF-7 did not attenuate MC and DMC induced p21WAF1/CIP1 activation. The α-ICL itself was enough to cause p21WAF1/CIP1 activation. PMID:27666201

SSTL UK-DMC SLIM-6 data quality assessment

USGS Publications Warehouse

Chander, G.; Saunier, S.; Choate, M.J.; Scaramuzza, P.L.

2009-01-01

Satellite data from the Surrey Satellite Technology Limited (SSTL) United Kingdom (UK) Disaster Monitoring Constellation (DMC) were assessed for geometric and radiometric quality. The UK-DMC Surrey Linear Imager 6 (SLIM-6) sensor has a 32-m spatial resolution and a ground swath width of 640 km. The UK-DMC SLIM-6 design consists of a three-band imager with green, red, and near-infrared bands that are set to similar bandpass as Landsat bands 2, 3, and 4. The UK-DMC data consisted of imagery registered to Landsat orthorectified imagery produced from the GeoCover program. Relief displacements within the UK-DMC SLIM-6 imagery were accounted for by using global 1-km digital elevation models available through the Global Land One-km Base Elevation (GLOBE) Project. Positional accuracy and relative band-to-band accuracy were measured. Positional accuracy of the UK-DMC SLIM-6 imagery was assessed by measuring the imagery against digital orthophoto quadrangles (DOQs), which are designed to meet national map accuracy standards at 1 : 24 000 scales; this corresponds to a horizontal root-mean-square accuracy of about 6 m. The UK-DMC SLIM-6 images were typically registered to within 1.0-1.5 pixels to the DOQ mosaic images. Several radiometric artifacts like striping, coherent noise, and flat detector were discovered and studied. Indications are that the SSTL UK-DMC SLIM-6 data have few artifacts and calibration challenges, and these can be adjusted or corrected via calibration and processing algorithms. The cross-calibration of the UK-DMC SLIM-6 and Landsat 7 Enhanced Thematic Mapper Plus was performed using image statistics derived from large common areas observed by the two sensors.

Spectroscopic Analysis of Temporal Changes in Leaf Moisture and Dry Matter Content

NASA Astrophysics Data System (ADS)

Qi, Y.; Dennison, P. E.; Brewer, S.; Jolly, W. M.; Kropp, R.

2013-12-01

Live fuel moisture (LFM), the ratio of water content to dry matter content (DMC) in live fuel, is critical for determining fire danger and behavior. Remote sensing estimation of LFM often relies on an assumption of changing water content and stable DMC over time. In order to advance understanding of temporal variation in LFM and DMC, we collected field samples and spectroscopic data for two species, lodgepole pine (Pinus contorta) and big sagebrush (Artemisia tridentata), to explore seasonal trends and spectral expression of these trends. New and old needles were measured separately for lodgepole pine. All samples were measured using a visible/NIR/SWIR spectrometer, and coincident samples were processed to provide LFM, DMC, water content and chemical components including structural and non-structural carbohydrates. New needles initially exhibited higher LFM and a smaller proportion of DMC, but differences between new and old needles converged as the new needles hardened. DMC explained more variation in LFM than water content for new pine needles and sagebrush leaves. Old pine needles transported non-structural carbohydrates to new needles to accumulate DMC during the growth season, resulting decreasing LFM in new needles. DMC and water content co-varied with vegetation chemical components and physical structure. Spectral variation in response to changing DMC is difficulty to isolate from the spectral signatures of multiple chemical components. Partial least square regression combined with hyperspectral data may increase modeling performance in LFM estimation.

Boosting the value of biodiesel byproduct by the non-catalytic transesterification of dimethyl carbonate via a continuous flow system under ambient pressure.

PubMed

Kwon, Eilhann E; Yi, Haakrho; Jeon, Young Jae

2014-10-01

Transformation of coconut oil into biodiesel by using dimethyl carbonate (DMC) via a non-catalytic transesterification reaction under ambient pressure was investigated in this study. The non-catalytic transformation to biodiesel was achieved by means of a heterogeneous reaction between liquid triglycerides and gas phase DMC. The reaction was enhanced in the presence of porous material due to its intrinsic physical properties such as tortuosity and absorption/adsorption. The numerous pores in the material served as micro reaction chambers and ensured that there was enough contact time between the liquid triglycerides and the gaseous DMC, which enabled the completion of the transesterification. The highest fatty acid methyl esters (FAMEs) yield achieved was 98±0.5% within 1-2min at a temperature of 360-450°C under ambient pressure. The fast reaction rates made it possible to convert the lipid feedstock into biodiesel via a continuous flow system without the application of increased pressure. This suggested that the commonly used supercritical conditions could be avoided, resulting in huge cost benefits for biodiesel production. In addition, the high value of the byproduct from the transesterification of the lipid feedstock with DMC suggested that the production biodiesel using this method could be more economically competitive. Finally, the basic properties of biodiesel derived from the non-catalytic conversion of rapeseed oil with DMC were summarised. Copyright © 2014 Elsevier Ltd. All rights reserved.

Modified silicas with different structure of grafted methylphenylsiloxane layer

NASA Astrophysics Data System (ADS)

Bolbukh, Yuliia; Terpiłowski, Konrad; Kozakevych, Roman; Sternik, Dariusz; Deryło-Marczewska, Anna; Tertykh, Valentin

2016-06-01

The method of a chemical assembly of the surface polymeric layer with high contents of the modifying agent was developed. Powders of nanodispersed silica with chemisorbed polymethylphenylsiloxane (PMPS) were synthesized by solvent-free chemical assembly technique with a dimethyl carbonate (DMC) as scission agent. Samples were characterized using FTIR spectroscopy, transmission electron microscopy (TEM), atomic force microscopy (AFM), and elemental analysis (CHN analysis). Coating microstructure, morphology, and hydrophilic-hydrophobic properties of nanoparticles were estimated. The results indicate a significant effect of the PMPS/DMC ratio at each modification stage on hydrophobic properties of modified silicas. Modification with a similar composition of the PMPS/DMC mixture, even with different polymer amount at each stage, provides the worst hydrophobicity. Results suggest that the highest hydrophobicity (contact angle θ = 135°-140°) is achieved in the case when silica modified with the PMPS/DMC mixture using multistage approach that providing a formation of the monomolecular layer of polysiloxane at the first modification step. The characteristics of surface structure were interpreted in terms of density of polymer-silica bonds at the interfaces that, usually, are reduced for modified surfaces, in a coupling with conformation model that accented the shape of chains (arch- and console-like) adsorbed on solid surfaces.

Dmc1 catalyzes interhomolog joint molecule formation in meiosis with Rad51 and Mei5-Sae3 as accessory factors

PubMed Central

Cloud, Veronica; Chan, Yuen-Ling; Grubb, Jennifer; Budke, Brian; Bishop, Douglas K.

2014-01-01

Meiotic recombination in budding yeast requires two RecA-related proteins, Rad51 and Dmc1, both of which form filaments on DNA capable of directing homology search and catalyzing formation of homologous joint molecules (JMs) and strand exchange. Using a separation-of-function mutant form of Rad51, that retains filament-forming but not JM forming activity, we show that the JM activity of Rad51 is fully dispensable for meiotic recombination. The corresponding mutation in Dmc1 causes a profound recombination defect, demonstrating Dmc1’s JM activity alone is responsible for meiotic recombination. We further provide biochemical evidence that Rad51 acts with Mei5-Sae3 as a Dmc1 accessory factor. Thus, Rad51 is a multifunctional protein that catalyzes recombination directly in mitosis and indirectly, via Dmc1, during meiosis. PMID:22955832

Rad51 is an accessory factor for Dmc1-mediated joint molecule formation during meiosis.

PubMed

Cloud, Veronica; Chan, Yuen-Ling; Grubb, Jennifer; Budke, Brian; Bishop, Douglas K

2012-09-07

Meiotic recombination in budding yeast requires two RecA-related proteins, Rad51 and Dmc1, both of which form filaments on DNA capable of directing homology search and catalyzing formation of homologous joint molecules (JMs) and strand exchange. With use of a separation-of-function mutant form of Rad51 that retains filament-forming but not JM-forming activity, we show that the JM activity of Rad51 is fully dispensable for meiotic recombination. The corresponding mutation in Dmc1 causes a profound recombination defect, demonstrating Dmc1's JM activity alone is responsible for meiotic recombination. We further provide biochemical evidence that Rad51 acts with Mei5-Sae3 as a Dmc1 accessory factor. Thus, Rad51 is a multifunctional protein that catalyzes recombination directly in mitosis and indirectly, via Dmc1, during meiosis.

Tolerance of DNA Mismatches in Dmc1 Recombinase-mediated DNA Strand Exchange.

PubMed

Borgogno, María V; Monti, Mariela R; Zhao, Weixing; Sung, Patrick; Argaraña, Carlos E; Pezza, Roberto J

2016-03-04

Recombination between homologous chromosomes is required for the faithful meiotic segregation of chromosomes and leads to the generation of genetic diversity. The conserved meiosis-specific Dmc1 recombinase catalyzes homologous recombination triggered by DNA double strand breaks through the exchange of parental DNA sequences. Although providing an efficient rate of DNA strand exchange between polymorphic alleles, Dmc1 must also guard against recombination between divergent sequences. How DNA mismatches affect Dmc1-mediated DNA strand exchange is not understood. We have used fluorescence resonance energy transfer to study the mechanism of Dmc1-mediated strand exchange between DNA oligonucleotides with different degrees of heterology. The efficiency of strand exchange is highly sensitive to the location, type, and distribution of mismatches. Mismatches near the 3' end of the initiating DNA strand have a small effect, whereas most mismatches near the 5' end impede strand exchange dramatically. The Hop2-Mnd1 protein complex stimulates Dmc1-catalyzed strand exchange on homologous DNA or containing a single mismatch. We observed that Dmc1 can reject divergent DNA sequences while bypassing a few mismatches in the DNA sequence. Our findings have important implications in understanding meiotic recombination. First, Dmc1 acts as an initial barrier for heterologous recombination, with the mismatch repair system providing a second level of proofreading, to ensure that ectopic sequences are not recombined. Second, Dmc1 stepping over infrequent mismatches is likely critical for allowing recombination between the polymorphic sequences of homologous chromosomes, thus contributing to gene conversion and genetic diversity. © 2016 by The American Society for Biochemistry and Molecular Biology, Inc.

Tolerance of DNA Mismatches in Dmc1 Recombinase-mediated DNA Strand Exchange*

PubMed Central

Borgogno, María V.; Monti, Mariela R.; Zhao, Weixing; Sung, Patrick; Argaraña, Carlos E.; Pezza, Roberto J.

2016-01-01

Recombination between homologous chromosomes is required for the faithful meiotic segregation of chromosomes and leads to the generation of genetic diversity. The conserved meiosis-specific Dmc1 recombinase catalyzes homologous recombination triggered by DNA double strand breaks through the exchange of parental DNA sequences. Although providing an efficient rate of DNA strand exchange between polymorphic alleles, Dmc1 must also guard against recombination between divergent sequences. How DNA mismatches affect Dmc1-mediated DNA strand exchange is not understood. We have used fluorescence resonance energy transfer to study the mechanism of Dmc1-mediated strand exchange between DNA oligonucleotides with different degrees of heterology. The efficiency of strand exchange is highly sensitive to the location, type, and distribution of mismatches. Mismatches near the 3′ end of the initiating DNA strand have a small effect, whereas most mismatches near the 5′ end impede strand exchange dramatically. The Hop2-Mnd1 protein complex stimulates Dmc1-catalyzed strand exchange on homologous DNA or containing a single mismatch. We observed that Dmc1 can reject divergent DNA sequences while bypassing a few mismatches in the DNA sequence. Our findings have important implications in understanding meiotic recombination. First, Dmc1 acts as an initial barrier for heterologous recombination, with the mismatch repair system providing a second level of proofreading, to ensure that ectopic sequences are not recombined. Second, Dmc1 stepping over infrequent mismatches is likely critical for allowing recombination between the polymorphic sequences of homologous chromosomes, thus contributing to gene conversion and genetic diversity. PMID:26709229

Quantitative trait loci controlling cyanogenic glucoside and dry matter content in cassava (Manihot esculenta Crantz) roots.

PubMed

Balyejusa Kizito, Elizabeth; Rönnberg-Wästljung, Ann-Christin; Egwang, Thomas; Gullberg, Urban; Fregene, Martin; Westerbergh, Anna

2007-09-01

Cassava (Manihot esculenta Crantz) is a starchy root crop grown in the tropics mainly by small-scale farmers even though agro-industrial processing is rapidly increasing. For this processing market improved varieties with high dry matter root content (DMC) is required. Potentially toxic cyanogenic glucosides are synthesized in the leaves and translocated to the roots. Selection for varieties with low cyanogenic glucoside potential (CNP) and high DMC is among the principal objectives in cassava breeding programs. However, these traits are highly influenced by the environmental conditions and the genetic control of these traits is not well understood. An S(1) population derived from a cross between two bred cassava varieties (MCOL 1684 and Rayong 1) that differ in CNP and DMC was used to study the heritability and genetic basis of these traits. A broad-sense heritability of 0.43 and 0.42 was found for CNP and DMC, respectively. The moderate heritabilities for DMC and CNP indicate that the phenotypic variation of these traits is explained by a genetic component. We found two quantitative trait loci (QTL) on two different linkage groups controlling CNP and six QTL on four different linkage groups controlling DMC. One QTL for CNP and one QTL for DMC mapped near each other, suggesting pleiotrophy and/or linkage of QTL. The two QTL for CNP showed additive effects while the six QTL for DMC showed additive effect, dominance or overdominance. This study is a first step towards developing molecular marker tools for efficient breeding of CNP and DMC in cassava.

Dimethyl carbonate-mediated lipid extraction and lipase-catalyzed in situ transesterification for simultaneous preparation of fatty acid methyl esters and glycerol carbonate from Chlorella sp. KR-1 biomass.

PubMed

Jo, Yoon Ju; Lee, Ok Kyung; Lee, Eun Yeol

2014-04-01

Fatty acid methyl esters (FAMEs) and glycerol carbonate were simultaneously prepared from Chlorella sp. KR-1 containing 40.9% (w/w) lipid using a reactive extraction method with dimethyl carbonate (DMC). DMC was used as lipid extraction agent, acyl acceptor for transesterification of the extracted triglycerides, substrate for glycerol carbonate synthesis from glycerol, and reaction medium for the solvent-free reaction system. For 1g of biomass, 367.31 mg of FAMEs and 16.73 mg of glycerol carbonate were obtained under the optimized conditions: DMC to biomass ratio of 10:1 (v/w), water content of 0.5% (v/v), and Novozyme 435 to biomass ratio of 20% (w/w) at 70°C for 24h. The amount of residual glycerol was only in the range of 1-2.5mg. Compared to conventional method, the cost of FAME production with the proposed technique could be reduced by combining lipid extraction with transesterification and omitting the extraction solvent recovery process. Copyright © 2014 Elsevier Ltd. All rights reserved.

Selective effect of 2',6'-dihydroxy-4'-methoxychalcone isolated from Piper aduncum on Leishmania amazonensis.

PubMed

Torres-Santos, E C; Moreira, D L; Kaplan, M A; Meirelles, M N; Rossi-Bergmann, B

1999-05-01

2',6'-Dihydroxy-4'-methoxychalcone (DMC) was purified from the dichloromethane extract of Piper aduncum inflorescences. DMC showed significant activity in vitro against promastigotes and intracellular amastigotes of Leishmania amazonensis, with 50% effective doses of 0.5 and 24 micrograms/ml, respectively. Its inhibitory effect on amastigotes is apparently a direct effect on the parasites and is not due to activation of the nitrogen oxidative metabolism of macrophages, since the production of nitric oxide by both unstimulated and recombinant gamma interferon-stimulated macrophages was decreased rather than increased with DMC. The phagocytic activity of macrophages was functioning normally even with DMC concentrations as high as 80 micrograms/ml, as seen by electron microscopy and by the uptake of fluorescein isothiocyanate-labeled beads. Ultrastructural studies also showed that in the presence of DMC the mitochondria of promastigotes were enlarged and disorganized. Despite destruction of intracellular amastigotes, no disarrangement of macrophage organelles were observed, even at 80 micrograms of DMC/ml. These observations suggest that DMC is selectively toxic to the parasites. Its simple structure may well enable it to serve as a new lead compound for the synthesis of novel antileishmanial drugs.

Mapping DNA adducts of mitomycin C and decarbamoyl mitomycin C in cell lines using liquid chromatography/electrospray tandem mass spectrometry

PubMed Central

Paz, Manuel M.; Ladwa, Sweta; Champeil, Elise; Liu, Yanfeng; Rockwell, Sara; Boamah, Ernest K.; Bargonetti, Jill; Callahan, John; Roach, John; Tomasz, Maria

2009-01-01

The antitumor antibiotic and cancer chemotherapeutic agent mitomycin C (MC) alkylates and cross-links DNA, forming six major MC-deoxyguanosine adducts of known structures in vitro and in vivo. Two of these adducts are derived from 2,7-diaminomitosene (2,7-DAM), a non-toxic reductive metabolite of MC formed in cells in situ. Several methods have been used for analysis of MC-DNA adducts in the past; however, a need exists for a safer, more comprehensive and direct assay of the six-adduct complex. Development of an assay, based on mass spectrometry is described. DNA from EMT6 mouse mammary tumor cells, Fanconi Anemia –A fibroblasts, normal human fibroblasts, and MCF-7 human breast cancer cells was isolated after MC or DMC treatment of the cells, digested to nucleosides and submitted to liquid chromatography electrospray-tandem mass spectrometry. Two fragments of each parent ion were monitored (“multiple reaction monitoring”; MRM). Identification and quantitative analysis was based on a standard mixture of six adducts, the preparation of which is described here in detail. The lower limit of detection of adducts is estimated as 0.25 picomol. Three initial applications of this method are reported: (i) differential kinetics of adduct repair in EMT6 cells; (ii) analysis of adducts in MC- or DMC-treated Fanconi Anemia cells; and (iii) comparison of the adducts generated by treatment of MCF-7 breast cancer cells with MC and DMC. Notable results are the following: repair removal of the DNA interstrand cross-link and of the two adducts of 2,7-DAM is relatively slow; both MC and DMC generate DNA interstrand cross-links in human fibroblasts, Fanconi Anemia-A fibroblasts and MCF-7 cells as well as EMT6 cells; DMC shows a stereochemical preference of linkage to the guanine-2-amino group opposite from that of MC. PMID:19053323

Mapping DNA adducts of mitomycin C and decarbamoyl mitomycin C in cell lines using liquid chromatography/ electrospray tandem mass spectrometry.

PubMed

Paz, Manuel M; Ladwa, Sweta; Champeil, Elise; Liu, Yanfeng; Rockwell, Sara; Boamah, Ernest K; Bargonetti, Jill; Callahan, John; Roach, John; Tomasz, Maria

2008-12-01

The antitumor antibiotic and cancer chemotherapeutic agent mitomycin C (MC) alkylates and crosslinks DNA, forming six major MC-deoxyguanosine adducts of known structures in vitro and in vivo. Two of these adducts are derived from 2,7-diaminomitosene (2,7-DAM), a nontoxic reductive metabolite of MC formed in cells in situ. Several methods have been used for the analysis of MC-DNA adducts in the past; however, a need exists for a safer, more comprehensive and direct assay of the six-adduct complex. Development of an assay, based on mass spectrometry, is described. DNA from EMT6 mouse mammary tumor cells, Fanconi Anemia-A fibroblasts, normal human fibroblasts, and MCF-7 human breast cancer cells was isolated after MC or 10-decarbamoyl mitomycin C (DMC) treatment of the cells, digested to nucleosides, and submitted to liquid chromatography electrospray-tandem mass spectrometry. Two fragments of each parent ion were monitored ("multiple reaction monitoring"). Identification and quantitative analysis were based on a standard mixture of six adducts, the preparation of which is described here in detail. The lower limit of detection of adducts is estimated as 0.25 pmol. Three initial applications of this method are reported as follows: (i) differential kinetics of adduct repair in EMT6 cells, (ii) analysis of adducts in MC- or DMC-treated Fanconi Anemia cells, and (iii) comparison of the adducts generated by treatment of MCF-7 breast cancer cells with MC and DMC. Notable results are the following: Repair removal of the DNA interstrand cross-link and of the two adducts of 2,7-DAM is relatively slow; both MC and DMC generate DNA interstrand cross-links in human fibroblasts, Fanconi Anemia-A fibroblasts, and MCF-7 cells as well as EMT6 cells; and DMC shows a stereochemical preference of linkage to the guanine-2-amino group opposite from that of MC.

p53 Protein interacts specifically with the meiosis-specific mammalian RecA-like protein DMC1 in meiosis.

PubMed

Habu, Toshiyuki; Wakabayashi, Nobunao; Yoshida, Kayo; Yomogida, Kenntaro; Nishimune, Yoshitake; Morita, Takashi

2004-06-01

The tumor suppressor protein p53 is specifically expressed during meiosis in spermatocytes. Subsets of p53 knockout mice exhibit testicular giant cell degenerative syndrome, which suggests p53 may be associated with meiotic cell cycle and/or DNA metabolism. Here, we show that p53 binds to the mouse meiosis-specific RecA-like protein Mus musculus DMC1 (MmDMC1). The C-terminal domain (amino acid 234-340) of MmDMC1 binds to DNA-binding domain of p53 protein. p53 might be involved in homologous recombination and/or checkpoint function by directly binding to DMC1 protein to repress genomic instability in meiotic germ cells.

Communication: A new ab initio potential energy surface for HCl-H2O, diffusion Monte Carlo calculations of D0 and a delocalized zero-point wavefunction.

PubMed

Mancini, John S; Bowman, Joel M

2013-03-28

We report a global, full-dimensional, ab initio potential energy surface describing the HCl-H2O dimer. The potential is constructed from a permutationally invariant fit, using Morse-like variables, to over 44,000 CCSD(T)-F12b∕aug-cc-pVTZ energies. The surface describes the complex and dissociated monomers with a total RMS fitting error of 24 cm(-1). The normal modes of the minima, low-energy saddle point and separated monomers, the double minimum isomerization pathway and electronic dissociation energy are accurately described by the surface. Rigorous quantum mechanical diffusion Monte Carlo (DMC) calculations are performed to determine the zero-point energy and wavefunction of the complex and the separated fragments. The calculated zero-point energies together with a De value calculated from CCSD(T) with a complete basis set extrapolation gives a D0 value of 1348 ± 3 cm(-1), in good agreement with the recent experimentally reported value of 1334 ± 10 cm(-1) [B. E. Casterline, A. K. Mollner, L. C. Ch'ng, and H. Reisler, J. Phys. Chem. A 114, 9774 (2010)]. Examination of the DMC wavefunction allows for confident characterization of the zero-point geometry to be dominant at the C(2v) double-well saddle point and not the C(s) global minimum. Additional support for the delocalized zero-point geometry is given by numerical solutions to the 1D Schrödinger equation along the imaginary-frequency out-of-plane bending mode, where the zero-point energy is calculated to be 52 cm(-1) above the isomerization barrier. The D0 of the fully deuterated isotopologue is calculated to be 1476 ± 3 cm(-1), which we hope will stand as a benchmark for future experimental work.

Demographics.

PubMed

Gillis, Artha J; Bath, Eraka

2016-01-01

There is a large proportion of minority youth involved in the juvenile justice system. Disproportionate minority contact (DMC) occurs when the proportion of any ethnic group is higher at any given stage in the juvenile justice process than the proportion of this group in the general population. There are several theories explaining the presence and persistence of DMC. This article reviews the history of DMC and the theories and implications of this problem. It discusses several targets for interventions designed to reduce DMC and offer resources in this area. Copyright © 2016 Elsevier Inc. All rights reserved.

A Novel Battery Cathode Material Based on intercalation Chemistry: Redox Reactions of the 2,5-Dimercapto-1,3,4-Thiadiazole/V2O5 Xerogel System

DTIC Science & Technology

1998-06-29

of some interstitial water during intercalation of the disulfide polymer of DMcT. Elemental analysis gives a composition for the intercalation...the disulfide polymer of DMcT. Elemental analysis gives a composition for the intercalation material of [(polyDMcT)o25*V205𔃻.4H20]. The cyclic...13.5 A). This change is consistent with loss of some interstitial water during intercalation of the disulfide polymer of DMcT. Elemental analysis

Selective Effect of 2′,6′-Dihydroxy-4′-Methoxychalcone Isolated from Piper aduncum on Leishmania amazonensis

PubMed Central

Torres-Santos, Eduardo Caio; Moreira, Davyson Lima; Kaplan, Maria Auxiliadora C.; Meirelles, Maria Nazareth; Rossi-Bergmann, Bartira

1999-01-01

2′,6′-Dihydroxy-4′-methoxychalcone (DMC) was purified from the dichloromethane extract of Piper aduncum inflorescences. DMC showed significant activity in vitro against promastigotes and intracellular amastigotes of Leishmania amazonensis, with 50% effective doses of 0.5 and 24 μg/ml, respectively. Its inhibitory effect on amastigotes is apparently a direct effect on the parasites and is not due to activation of the nitrogen oxidative metabolism of macrophages, since the production of nitric oxide by both unstimulated and recombinant gamma interferon-stimulated macrophages was decreased rather than increased with DMC. The phagocytic activity of macrophages was functioning normally even with DMC concentrations as high as 80 μg/ml, as seen by electron microscopy and by the uptake of fluorescein isothiocyanate-labeled beads. Ultrastructural studies also showed that in the presence of DMC the mitochondria of promastigotes were enlarged and disorganized. Despite destruction of intracellular amastigotes, no disarrangement of macrophage organelles were observed, even at 80 μg of DMC/ml. These observations suggest that DMC is selectively toxic to the parasites. Its simple structure may well enable it to serve as a new lead compound for the synthesis of novel antileishmanial drugs. PMID:10223942

Protective effect of the daming capsule on impaired baroreflexes in STZ-induced diabetic rats with hyperlipoidemia.

PubMed

Ai, Jing; Wang, Li-Hong; Zhang, Rong; Qiao, Guo-Fen; Wang, Ning; Sun, Li-Hua; Lu, Guan-Yi; Sun, Chao; Yang, Bao-Feng

2010-12-22

The Daming capsule (DMC) is a traditional Chinese medicine used to treat hyperlipoidemia. Both clinic trials and studies on animal models have demonstrated that DMC is beneficial against diabetic symptoms. Impairment of the baroreflex can cause life-threatening arrhythmias and sudden cardiac death in patients with diabetes mellitus (DM). This study was designed to elucidate the effects of DMC on baroreflexes in streptozocin (STZ)-induced diabetic rats with hyperlipoidemia. Wistar rats were randomly divided into three groups: untreated controls, rats pretreated STZ and high lipids (a diabetes model or DM rats), and DM rats treated with DMC. The baroreflex sensitivity was examined during intravenous injection of phenylephrine (PE) or sodium nitroprusside (SNP) and quantified by the change in heart rate over the change in mean arterial blood pressure (ΔHR/ΔMABP). Morphological remodeling of baroreceptors was analyzed by transmission electron microscopy (TEM). The mRNA levels and expression of GluR2 and a GABAA receptor subunit were measured by quantitative RT-PCR and Western blotting. Compared to untreated DM rats, DMC significantly elevated the ratio of ΔHR/ΔMABP by enhancing the compensatory reduction in HR (-ΔHR) in response to PE-induced hypertension (+ΔMABP) (P < 0.05). In the presence of SNP, DMC increased the ΔMABP (P < 0.05). In addition, DMC markedly shortened the duration of blood pressure changes elicited by PE or SNP in DM rats compared to the untreated DM group (P < 0.05). Electron microscopy revealed disrupted myelin sheaths, swollen ER, and lysed mitochondria in the nucleus ambiguous (NAm) DM rats. These signs of neuropathology were largely prevented by treatment with DMC for 30 days. Treatment with DMC elevated both mRNA and protein level of GluR2 in the NAm of DM rats, but had no effect on GABAA receptor expression. The Daming capsule partially reversed the parasympathetic baroreflex impairment observed in STZ-induced diabetic rats with hyperlipoidemia. Treatment with DMC also prevented the degeneration of neurons and myelinated axons in the brain stem NAm and reversed the down-regulation of GluR2 mRNA. Rescue of NAm function may contribute to the medicinal properties of DMC in diabetic rats.

EPR studies of free radicals in A-2058 human melanoma cells treated by valproic acid and 5,7-dimethoxycoumarin.

PubMed

Zdybel, Magdalena; Chodurek, Ewa; Pilawa, Barbara

2014-01-01

Free radicals in A-2058 human melanoma cells were studied by the use of electron paramagnetic resonance (EPR) spectroscopy. The aim of this work was to determine the changes in relative free radical concentrations in tumor A-2058 cells after treatment by valproic acid (VPA) and 5,7-dimethoxycoumarin (DMC). The influences of VPA and DMC on free radicals in A-2058 cells were compared with those for human melanoma malignum A-375 and G-361 cells, which were tested by us earlier. Human malignant melanoma A-2058 cells were exposed to interactions with VPA, DMC, and both VPA and DMC. The tumor cells A-2058 were purchased from LGC Standards (Lomianki, Poland), and they were grown in the standard conditions: at 37°C and in an atmosphere containing 95% air and 5% CO2, in the Minimum Essential Medium Eagle (MEM, Sigma-Aldrich). The A-2058 cells were incubated with VPA (1 mM) and DMC (10 μM) for 4 days. The first-derivative EPR spectra of the control A-2058 cells, and the cells treated with VPA, DMC, and both VPA and DMC, were measured by the electron paramagnetic resonance spectrometer of Radiopan (Poznań, Poland) with microwaves from an X-band (9.3 GHz). The parameters of the EPR lines: amplitudes (A), integral intensities (I), line widths (ΔBpp), and g-factors, were analyzed. The changes of amplitudes and line widths with microwave power increasing from 2.2 to 70 mW were drawn evaluated, o-Semiquinone free radicals of melanin biopolymer are mainly responsible for the EPR lines of A-2058 melanoma malignum cells. The amounts of free radicals in A-2058 cells treated with VPA, and both VPA and DMC, were lower than in the untreated control cells. Application of the tested substances (VPA, and both VPA and DMC) as the antitumor compounds was discussed. DMC without VPA did not decrease free radicals concentration in A-2058 cells. The studies con-firmed that EPR spectroscopy may be used to examine interactions of free radicals with antitumor compounds.

Remarkable activity of nitrogen-doped hollow carbon spheres encapsulated Cu on synthesis of dimethyl carbonate: Role of effective nitrogen

NASA Astrophysics Data System (ADS)

Li, Haixia; Zhao, Jinxian; Shi, Ruina; Hao, Panpan; Liu, Shusen; Li, Zhong; Ren, Jun

2018-04-01

A critical aspect in the improvement of the catalytic performance of Cu-based catalysts for the synthesis of dimethyl carbonate (DMC) is the development of an appropriate support. In this work, nitrogen-doped hollow carbon spheres (NHCSs), with 240 nm average diameter, 17 nm shell thickness, uniform mesoporous structure and a specific surface area of 611 m2 g-1, were prepared via a two-step Stӧber method. By varying the quantity of nitrogen-containing phenols used in the preparation it has been possible to control the nitrogen content and, consequently, the sphericity of the NHCSs. It was found that perfect spheres were obtained for nitrogen contents below 5.4 wt.%. The catalysts (Cu@NHCSs) were prepared by the hydrothermal impregnation method. The catalytic activity towards DMC synthesis was notably enhanced due to the immobilization effect on Cu particles and the enhanced electron transfer effect exercised by the effective nitrogen species, including pyridinic-N and graphitic-N. When the average size of the copper nanoparticles was 7.4 nm and the nitrogen content was 4.0 wt.%, the values of space-time yield of DMC and of turnover frequency (TOF) reached 1528 mg/(g h) and 11.0 h-1, respectively. The TOF value of Cu@NHCSs was 6 times higher than non-doped Cu@Carbon (2.1 h-1). The present work introduces the potential application of nitrogen-doped carbon materials and presents a novel procedure for the preparation of catalysts for DMC synthesis.

Immunotoxicity and allergic potential induced by topical application of dimethyl carbonate (DMC) in a murine model

PubMed Central

Anderson, Stacey E.; Franko, Jennifer; Anderson, Katie L.; Munson, Albert E.; Lukomska, Ewa; Meade, B. Jean

2015-01-01

Dimethyl carbonate (DMC) is an industrial chemical, used as a paint and adhesive solvent, with the potential for significant increases in production. Using select immune function assays, the purpose of these studies was to evaluate the immunotoxicity of DMC following dermal exposure using a murine model. Following a 28-day exposure, DMC produced a significant decrease in thymus weight at concentrations of 75% and greater. No effects on body weight, hematological parameters (erythrocytes, leukocytes, and their differentials), or immune cell phenotyping (B-cells, T-cells, and T-cell sub-sets) were identified. The IgM antibody response to sheep red blood cell (SRBC) was significantly reduced in the spleen but not the serum. DMC was not identified to be an irritant and evaluation of the sensitization potential, conducted using the local lymph node assay (LLNA) at concentrations ranging from 50–100%, did not identify increases in lymphocyte proliferation. These results demonstrate that dermal exposure to DMC induces immune suppression in a murine model and raise concern about potential human exposure and the need for occupational exposure regulations. PMID:22953780

Enhanced Cognitive Effects of Demethoxycurcumin, a Natural Derivative of Curcumin on Scopolamine-Induced Memory Impairment in Mice.

PubMed

Lim, Dong Wook; Son, Hyun Jung; Um, Min Young; Kim, In-Ho; Han, Daeseok; Cho, Suengmok; Lee, Chang-Ho

2016-08-05

In the present study, we examined the ameliorating effects of demethoxycurcumin (DMC) on memory impairment induced by scopolamine using passive avoidance and Morris water maze tests in mice. Moreover, to determine the neurobiological effects underlying the ameliorating effects of the DMC, choline acetyltransferase (ChAT) immunoreactivity was evaluated in mice exposed to scopolamine. Our results demonstrated that chronic oral administration (28 days) of DMC (10 mg/kg) improved scopolamine-induced learning impairment in the passive avoidance task and memory impairment in the Morris water maze. Moreover, Choline acetyltransferase (ChAT) activity in the DMC-treated group was significantly increased to 33.03% compared with the control group. Our present finding suggests that DMC ameliorates memory impairments induced by scopolamine treatment through reversing the reduction of hippocampal ChAT expression in mice.

CMOS Imaging Sensor Technology for Aerial Mapping Cameras

NASA Astrophysics Data System (ADS)

Neumann, Klaus; Welzenbach, Martin; Timm, Martin

2016-06-01

In June 2015 Leica Geosystems launched the first large format aerial mapping camera using CMOS sensor technology, the Leica DMC III. This paper describes the motivation to change from CCD sensor technology to CMOS for the development of this new aerial mapping camera. In 2002 the DMC first generation was developed by Z/I Imaging. It was the first large format digital frame sensor designed for mapping applications. In 2009 Z/I Imaging designed the DMC II which was the first digital aerial mapping camera using a single ultra large CCD sensor to avoid stitching of smaller CCDs. The DMC III is now the third generation of large format frame sensor developed by Z/I Imaging and Leica Geosystems for the DMC camera family. It is an evolution of the DMC II using the same system design with one large monolithic PAN sensor and four multi spectral camera heads for R,G, B and NIR. For the first time a 391 Megapixel large CMOS sensor had been used as PAN chromatic sensor, which is an industry record. Along with CMOS technology goes a range of technical benefits. The dynamic range of the CMOS sensor is approx. twice the range of a comparable CCD sensor and the signal to noise ratio is significantly better than with CCDs. Finally results from the first DMC III customer installations and test flights will be presented and compared with other CCD based aerial sensors.

Neuroprotective effect of Demethoxycurcumin, a natural derivative of Curcumin on rotenone induced neurotoxicity in SH-SY 5Y Neuroblastoma cells.

PubMed

Ramkumar, Muthu; Rajasankar, Srinivasagam; Gobi, Veerappan Venkatesh; Dhanalakshmi, Chinnasamy; Manivasagam, Thamilarasan; Justin Thenmozhi, Arokiasamy; Essa, Musthafa Mohamed; Kalandar, Ameer; Chidambaram, Ranganathan

2017-04-18

Mitochondrial dysfunction and oxidative stress are the main toxic events leading to dopaminergic neuronal death in Parkinson's disease (PD) and identified as vital objective for therapeutic intercession. This study investigated the neuro-protective effects of the demethoxycurcumin (DMC), a derivative of curcumin against rotenone induced neurotoxicity. SH-SY5Y neuroblastoma cells are divided into four experimental groups: untreated cells, cells incubated with rotenone (100 nM), cells treated with DMC (50 nM) + rotenone (100 nM) and DMC alone treated. 24 h after treatment with rotenone and 28 h after treatment with DMC, cell viability was assessed using the MTT assay, and levels of ROS and MMP, plus expression of apoptotic protein were analysed. Rotenone induced cell death in SH-SY5Y cells was significantly reduced by DMC pretreatment in a dose-dependent manner, indicating the potent neuroprotective effects of DMC. Rotenone treatment significantly increases the levels of ROS, loss of MMP, release of Cyt-c and expression of pro-apoptotic markers and decreases the expression of anti-apoptotic markers. Even though the results of the present study indicated that the DMC may serve as a potent therapeutic agent particularly for the treatment of neurodegenerative diseases like PD, further pre-clinical and clinical studies are required.

In vitro additive antitumor effects of dimethoxycurcumin and 5-fluorouracil in colon cancer cells.

PubMed

Zhao, Huiying; Liu, Qingchun; Wang, Saisai; Dai, Fang; Cheng, Xiaofei; Cheng, Xiaobin; Chen, Wenbin; Zhang, Min; Chen, Dong

2017-07-01

Dimethoxycurcumin (DMC) is a lipophilic analog of curcumin, an effective treatment for colon cancer, which has greater chemical and metabolic stability. Chemotherapy treatments, such as 5-fluorouracil (5-Fu), play a key role in the current management of colon cancer. In this study, we investigated the antitumor efficacy of DMC in combination with 5-Fu in SW480 and SW620 colon cancer cells. CCK-8 assay was used to evaluate the inhibitory effect of DMC and 5-Fu on cancer cells proliferation, and the combination index was calculated. The influence of DMC and 5-Fu on cell cycle, apoptosis, reactive oxygen species (ROS) production, and mitochondrial membrane potential in SW480 and SW620 cells was determined using flow cytometry, and the related signaling pathways were detected by western blot. Transmission electron microscopy was used to observe endoplasmic reticulum expansion. DMC- and/or 5-Fu-induced apoptosis, stimulated G0/G1 phase arrest, increased ROS levels, decreased mitochondrial membrane potential, and enhanced endoplasmic reticulum expansion. The induction of apoptosis is involved in the increasing of Bax and cytochrome c and decreasing of Bcl2 expressions. Increased production of ROS was accompanied by upregulation of CHOP and Noxa. Combination therapy of DMC and 5-Fu had increased efficacy on the above pathways compared with either drug alone. Based on the calculated IC 50 , combination treatment with DMC and 5-Fu had an additive antitumor effect in both cell lines. Combined treatment with DMC and 5-Fu led to an additive antitumor effect in colon cancer cells that was related to apoptosis induction, G0/G1 phase arrest, increased ROS production, decreased mitochondrial membrane potential, and enhanced endoplasmic reticulum expansion. © 2017 The Authors. Cancer Medicine published by John Wiley & Sons Ltd.

Gas-Phase Synthesis of Dimethyl Carbonate from Methanol and Carbon Dioxide Over Co1.5pw12o40 Keggin-Type Heteropolyanion

PubMed Central

Aouissi, Ahmed; Al-Othman, Zeid Abdullah; Al-Amro, Amro

2010-01-01

The reactivity of Co1.5PW12O40 in the direct synthesis of dimethyl carbonate (DMC) from CO2 and CH3OH was investigated. The synthesized catalyst has been characterized by means of FTIR, XRD, TG, and DTA and tested in gas phase under atmospheric pressure. The effects of the reaction temperature, time on stream, and methanol weight hourly space velocity (MWHSV) on the conversion and DMC selectivity were investigated. The highest conversion (7.6%) and highest DMC selectivity (86.5%) were obtained at the lowest temperature used (200 °C). Increasing the space velocity MWHSV increased the selectivity of DMC, but decreased the conversion. A gain of 18.4% of DMC selectivity was obtained when the MWHSV was increased from 0.65 h−1 to 3.2 h−1. PMID:20480023

Search for Low-Mass Dark Matter wtih SuperCDMS Soudan and Study of Shorted Electric Field Configurations in CDMS Detectors

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

Schneck, Kristiana

The area of dark matter is one of the most interesting and exciting topics in physics today. Existing at the intersection of particle physics and astrophysics, the existence of a new dark matter particle can be used to explain many astrophysical and cosmological observations, as well as to reconcile outstanding issues in the standard model of particle physics. Experiments such as SuperCDMS are built to detect dark matter in the lab by looking for low-energy nuclear recoils produced by collisions between dark matter particles and atoms in terrestrial detectors. SuperCDMS Soudan is particularly well-suited to follow up on possible hintsmore » of low-mass dark matter seen by other recent experiments because of its low thresholds and excellent background discrimination. Analyzing SuperCDMS Soudan data to look for low-mass dark matter comes with particular challenges because of the low signal-to-noise very near threshold. However, with a detailed background model developed by scaling high-energy events down into the low-energy signal region, SuperCDMS Soudan produced worldleading limits on the existence of low-mass dark matter. In addition, a few SuperCDMS Soudan detectors experienced cold hardware problems that can affect the data collected. Of particular interest is one detector considered for the low-mass WIMP search that has one of its charge electrodes shorted to chassis ground. Three events were observed in this detector upon unblinding the SuperCDMS Soudan low-energy data, even though <1 event was expected based on pre-unblinding calulations. However, the data collected by the shorted detector may have been compromised since an electrode shorted to ground will modify the electric field in the detector. The SuperCDMS Detector Monte Carlo (DMC) provides an excellent way to model the effects of the modified electric field, so a new model of the expected backgrounds in the low-mass WIMP search is developed using the DMC to try to explain how the short may have affected the data collected. This thesis is organized as follows: Chapter 1 gives a broad introduction to dark matter, discussing the astrophysical and cosmological evidence for its existence, listing several possible particle physics candidates, and outlining several experimental strategies to look for dark matter. Chapter 2 is an overview of CDMS detector technology and the experimental setup at the Soudan Underground Laboratory, with a focus on how data coming out of Soudan is analyzed. Chapter 3 presents results from a search for low-mass dark matter at SuperCDMS Soudan and discusses the interpretation of the results. Chapter 4 contains follow-up work that uses the CDMS Detector Monte Carlo (DMC) to understand the possible systematics associated with a detector that had one of its charge electrodes shorted to ground. This chapter represents the first time the DMC has been used to inform ongoing CDMS analysis. Chapter 5 takes a brief detour into the world of effective field theory (EFT), examining the consequences of an expanded set of possible WIMP-nucleon interactions in the EFT framework. Finally, Chapter 6 wraps up the material of the previous chapters and discusses how the research presented in this thesis can be applied as CDMS moves toward SuperCDMS SNOLAB.« less

Operationa1 Logistics 2010.

DTIC Science & Technology

1997-04-02

movements control center (MCC) which is co-located with a material management center (MMC) forming a distribution management center (DMC). The MMC...missions by a section in Support Operations called the Distribution Management Center (DMC)29. The DMC executes the distribution management (also...restructured organizations are the formula for making theater distribution a reality and the locus of these changes is the Distribution Management Center

Real-time, autonomous precise satellite orbit determination using the global positioning system

NASA Astrophysics Data System (ADS)

Goldstein, David Ben

2000-10-01

The desire for autonomously generated, rapidly available, and highly accurate satellite ephemeris is growing with the proliferation of constellations of satellites and the cost and overhead of ground tracking resources. Autonomous Orbit Determination (OD) may be done on the ground in a post-processing mode or in real-time on board a satellite and may be accomplished days, hours or immediately after observations are processed. The Global Positioning System (GPS) is now widely used as an alternative to ground tracking resources to supply observation data for satellite positioning and navigation. GPS is accurate, inexpensive, provides continuous coverage, and is an excellent choice for autonomous systems. In an effort to estimate precise satellite ephemeris in real-time on board a satellite, the Goddard Space Flight Center (GSFC) created the GPS Enhanced OD Experiment (GEODE) flight navigation software. This dissertation offers alternative methods and improvements to GEODE to increase on board autonomy and real-time total position accuracy and precision without increasing computational burden. First, GEODE is modified to include a Gravity Acceleration Approximation Function (GAAF) to replace the traditional spherical harmonic representation of the gravity field. Next, an ionospheric correction method called Differenced Range Versus Integrated Doppler (DRVID) is applied to correct for ionospheric errors in the GPS measurements used in GEODE. Then, Dynamic Model Compensation (DMC) is added to estimate unmodeled and/or mismodeled forces in the dynamic model and to provide an alternative process noise variance-covariance formulation. Finally, a Genetic Algorithm (GA) is implemented in the form of Genetic Model Compensation (GMC) to optimize DMC forcing noise parameters. Application of GAAF, DRVID and DMC improved GEODE's position estimates by 28.3% when applied to GPS/MET data collected in the presence of Selective Availability (SA), 17.5% when SA is removed from the GPS/MET data and 10.8% on SA free TOPEX data. Position estimates with RSS errors below I meter are now achieved using SA free TOPEX data. DRVID causes an increase in computational burden while GAAF and DMC reduce computational burden. The net effect of applying GAAF, DRVID and DMC is an improvement in GEODE's accuracy/precision without an increase in computational burden.

The fission yeast meiosis-specific Dmc1 recombinase mediates formation and branch migration of Holliday junctions by preferentially promoting strand exchange in a direction opposite to that of Rad51

PubMed Central

Murayama, Yasuto; Tsutsui, Yasuhiro; Iwasaki, Hiroshi

2011-01-01

Homologous recombination proceeds via the formation of several intermediates including Holliday junctions (HJs), which are important for creating crossover products. DNA strand exchange is a core reaction that produces these intermediates that is directly catalyzed by RecA family recombinases, of which there are two types in eukaryotes: universal Rad51 and meiosis-specific Dmc1. We demonstrated previously that Rad51 promotes four-strand exchange, mimicking the formation and branch migration of HJs. Here we show that Dmc1 from fission yeast has a similar activity, which requires ATP hydrolysis and is independent of an absolute requirement for the Swi5–Sfr1 complex. These features are critically different from three-strand exchange mediated by Dmc1, but similar to those of four-strand exchange mediated by Rad51, suggesting that strand exchange reactions between duplex–duplex and single-duplex DNAs are mechanistically different. Interestingly, despite similarities in protein structure and in reaction features, the preferential polarities of Dmc1 and Rad51 strand exchange are different (Dmc1 promotes exchange in the 5′-to-3′ direction and Rad51 promotes exchange in the 3′-to-5′ direction relative to the ssDNA region of the DNA substrate). The significance of the Dmc1 polarity is discussed within the context of the necessity for crossover production. PMID:21363965

Effects of demethoxycurcumin on the viability and apoptosis of skin cancer cells.

PubMed

Wu, Yaoqun; Zhang, Pei; Yang, Hongyun; Ge, Yong; Xin, Yong

2017-07-01

The present study investigated the effects and mechanisms of demethoxycurcumin (DMC) on a human skin squamous cell carcinoma cell line, A431, and a human keratinocyte cell line, HaCaT. A431 and HaCaT cells were cultured in vitro. The effects of DMC treatment on cell viability were analyzed using the Cell Counting kit‑8 (CCK‑8) assay; cell cycle distribution was analyzed by flow cytometry; apoptosis was assessed by flow cytometry and Hoechst 33258 staining; and the protein expression levels of cytochrome c, B‑cell lymphoma 2 (Bcl‑2), Bcl‑2‑associated X protein (BAX), caspase‑9 and caspase‑3 were evaluated by western blotting. CCK‑8 assay results demonstrated that DMC treatment significantly inhibited viability of A431 and HaCaT cells in a dose‑dependent manner. Flow cytometric analysis confirmed that DMC treatment induced apoptosis in a dose‑dependent manner, and significantly increased the proportion of cells in G2/M phase. Western blot analysis indicated that the protein expression levels of Bcl‑2 were decreased, whereas the expression levels of BAX, caspase‑9, caspase‑3 and cytochrome c were increased following DMC treatment compared with in untreated cells. In conclusion, DMC treatment significantly inhibited viability of A431 and HaCaT cells, and induced cell cycle arrest in G2/M phase. The present study indicated that DMC may induce apoptosis of skin cancer cells through a caspase‑dependent pathway.

ASC Distribution Management Center (DMC) Provides Materiel Management Capability

DTIC Science & Technology

2008-09-01

Distribution Management Center (DMC) is the single interface for the synchronization and integration of logistical functions among active Army units in CONUS...with an integrated team of Soldiers, government service employees, and contractors assigned to Rock Island, as well as forward-positioned Distribution ... Management Teams (DMTs) at 15 major Army installations throughout CONUS, Alaska, and Hawaii. The current DMC structure provides the benefit of

Improvement of in vitro and in vivo antileishmanial activities of 2', 6'-dihydroxy-4'-methoxychalcone by entrapment in poly(D,L-lactide) nanoparticles.

PubMed

Torres-Santos, E C; Rodrigues, J M; Moreira, D L; Kaplan, M A; Rossi-Bergmann, B

1999-07-01

The inhibition of intracellular Leishmania amazonensis growth by 2', 6'-dihydroxy-4'-methoxychalcone (DMC) isolated from Piper aduncum was further enhanced after encapsulation of DMC in polymeric nanoparticles. Encapsulated DMC also showed increased antileishmanial activity in infected BALB/c mice, as evidenced by significantly smaller lesions and fewer parasites in the lesions.

Meiotic Crossover Control by Concerted Action of Rad51-Dmc1 in Homolog Template Bias and Robust Homeostatic Regulation

PubMed Central

Huang, Chu-Chun; Grubb, Jennifer; Thacker, Drew; Lee, Chih-Ying; Dresser, Michael E.; Hunter, Neil; Bishop, Douglas K.

2013-01-01

During meiosis, repair of programmed DNA double-strand breaks (DSBs) by recombination promotes pairing of homologous chromosomes and their connection by crossovers. Two DNA strand-exchange proteins, Rad51 and Dmc1, are required for meiotic recombination in many organisms. Studies in budding yeast imply that Rad51 acts to regulate Dmc1's strand exchange activity, while its own exchange activity is inhibited. However, in a dmc1 mutant, elimination of inhibitory factor, Hed1, activates Rad51's strand exchange activity and results in high levels of recombination without participation of Dmc1. Here we show that Rad51-mediated meiotic recombination is not subject to regulatory processes associated with high-fidelity chromosome segregation. These include homolog bias, a process that directs strand exchange between homologs rather than sister chromatids. Furthermore, activation of Rad51 does not effectively substitute for Dmc1's chromosome pairing activity, nor does it ensure formation of the obligate crossovers required for accurate homolog segregation. We further show that Dmc1's dominance in promoting strand exchange between homologs involves repression of Rad51's strand-exchange activity. This function of Dmc1 is independent of Hed1, but requires the meiotic kinase, Mek1. Hed1 makes a relatively minor contribution to homolog bias, but nonetheless this is important for normal morphogenesis of synaptonemal complexes and efficient crossing-over especially when DSB numbers are decreased. Super-resolution microscopy shows that Dmc1 also acts to organize discrete complexes of a Mek1 partner protein, Red1, into clusters along lateral elements of synaptonemal complexes; this activity may also contribute to homolog bias. Finally, we show that when interhomolog bias is defective, recombination is buffered by two feedback processes, one that increases the fraction of events that yields crossovers, and a second that we propose involves additional DSB formation in response to defective homolog interactions. Thus, robust crossover homeostasis is conferred by integrated regulation at initiation, strand-exchange and maturation steps of meiotic recombination. PMID:24367271

Tools for Integrating Data Access from the IRIS DMC into Research Workflows

NASA Astrophysics Data System (ADS)

Reyes, C. G.; Suleiman, Y. Y.; Trabant, C.; Karstens, R.; Weertman, B. R.

2012-12-01

Web service interfaces at the IRIS Data Management Center (DMC) provide access to a vast archive of seismological and related geophysical data. These interfaces are designed to easily incorporate data access into data processing workflows. Examples of data that may be accessed include: time series data, related metadata, and earthquake information. The DMC has developed command line scripts, MATLAB® interfaces and a Java library to support a wide variety of data access needs. Users of these interfaces do not need to concern themselves with web service details, networking, or even (in most cases) data conversion. Fetch scripts allow access to the DMC archive and are a comfortable fit for command line users. These scripts are written in Perl and are well suited for automation and integration into existing workflows on most operating systems. For metdata and event information, the Fetch scripts even parse the returned data into simple text summaries. The IRIS Java Web Services Library (IRIS-WS Library) allows Java developers the ability to create programs that access the DMC archives seamlessly. By returning the data and information as native Java objects the Library insulates the developer from data formats, network programming and web service details. The MATLAB interfaces leverage this library to allow users access to the DMC archive directly from within MATLAB (r2009b or newer), returning data into variables for immediate use. Data users and research groups are developing other toolkits that use the DMC's web services. Notably, the ObsPy framework developed at LMU Munich is a Python Toolbox that allows seamless access to data and information via the DMC services. Another example is the MATLAB-based GISMO and Waveform Suite developments that can now access data via web services. In summary, there now exist a host of ways that researchers can bring IRIS DMC data directly into their workflows. MATLAB users can use irisFetch.m, command line users can use the various Fetch scripts, Java users can use the IRIS-WS library, and Python users may request data through ObsPy. To learn more about any of these clients see http://www.iris.edu/ws/wsclients/.

Solvent dependent photophysical properties of dimethoxy curcumin

NASA Astrophysics Data System (ADS)

Barik, Atanu; Indira Priyadarsini, K.

2013-03-01

Dimethoxy curcumin (DMC) is a methylated derivative of curcumin. In order to know the effect of ring substitution on photophysical properties of curcumin, steady state absorption and fluorescence spectra of DMC were recorded in organic solvents with different polarity and compared with those of curcumin. The absorption and fluorescence spectra of DMC, like curcumin, are strongly dependent on solvent polarity and the maxima of DMC showed red shift with increase in solvent polarity function (Δf), but the above effect is prominently observed in case of fluorescence maxima. From the dependence of Stokes' shift on solvent polarity function the difference between the excited state and ground state dipole moment was estimated as 4.9 D. Fluorescence quantum yield (ϕf) and fluorescence lifetime (τf) of DMC were also measured in different solvents at room temperature. The results indicated that with increasing solvent polarity, ϕf increased linearly, which has been accounted for the decrease in non-radiative rate by intersystem crossing (ISC) processes.

Small Rad51 and Dmc1 Complexes Often Co-occupy Both Ends of a Meiotic DNA Double Strand Break

PubMed Central

Brown, M. Scott; Grubb, Jennifer; Zhang, Annie; Rust, Michael J.; Bishop, Douglas K.

2015-01-01

The Eukaryotic RecA-like proteins Rad51 and Dmc1 cooperate during meiosis to promote recombination between homologous chromosomes by repairing programmed DNA double strand breaks (DSBs). Previous studies showed that Rad51 and Dmc1 form partially overlapping co-foci. Here we show these Rad51-Dmc1 co-foci are often arranged in pairs separated by distances of up to 400 nm. Paired co-foci remain prevalent when DSBs are dramatically reduced or when strand exchange or synapsis is blocked. Super-resolution dSTORM microscopy reveals that individual foci observed by conventional light microscopy are often composed of two or more substructures. The data support a model in which the two tracts of ssDNA formed by a single DSB separate from one another by distances of up to 400 nm, with both tracts often bound by one or more short (about 100 nt) Rad51 filaments and also by one or more short Dmc1 filaments. PMID:26719980

Diabetes-related heart failure.

PubMed

Bando, Yasuko K; Murohara, Toyoaki

2014-01-01

As the link between heart failure (HF) and diabetes mellitus (DM) becomes unignorable, so the need is further increasing for pathological comprehension: What is "diabetic cardiomyopathy (DMC)?" In response to current concern, the most updated guidelines stated by the ACCF/AHA and by the ESC/EASD take one step further, including the definition of DMC, although it is a matter yet to be completed. For more than 40 years, coronary artery disease and hypertension have been considered as the main causes of diabetes-related cardiac dysfunction. HF was originally considered as a result of reduced left ventricular ejection fraction (HF-REF); however, it has been recognized that HF symptoms are often observed in patients with preserved EF (HF-PEF). DMC includes HF with both reduced and preserved entities independent of coronary stenosis and hypertension. Cardiologists are thus facing a sort of chaos without clear guidelines for the "deadly intersection" of DM and HF. Today, the increasing interest and concern have caused DMC to be revisited and the first step in controlling the chaos around DMC is to organize and analyze all of the available evidence from preclinical and clinical studies. This review aims to illustrate the current concepts of DMC by shedding light on the new molecular mechanisms.  (Circ J 2014; 78: 576-583).

Competitive lithium solvation of linear and cyclic carbonates from quantum chemistry

DOE PAGES

Kent, Paul R. C.; Ganesh, Panchapakesan; Borodin, Oleg; ...

2015-11-17

The composition of the lithium cation (Li+) solvation shell in mixed linear and cyclic carbonate-based electrolytes has been re-examined using Born–Oppenheimer molecular dynamics (BOMD) as a function of salt concentration and cluster calculations with ethylene carbonate:dimethyl carbonate (EC:DMC)–LiPF 6 as a model system. A coordination preference for EC over DMC to a Li+ was found at low salt concentrations, while a slightly higher preference for DMC over EC was found at high salt concentrations. Analysis of the relative binding energies of the (EC) n(DMC) m–Li+ and (EC) n(DMC) m–LiPF 6 solvates in the gas-phase and for an implicit solvent (asmore » a function of the solvent dielectric constant) indicated that the DMC-containing Li+ solvates were stabilized relative to (EC 4)–Li+ and (EC) 3–LiPF 6 by immersing them in the implicit solvent. Such stabilization was more pronounced in the implicit solvents with a high dielectric constant. Results from previous Raman and IR experiments were reanalyzed and reconciled by correcting them for changes of the Raman activities, IR intensities and band shifts for the solvents which occur upon Li+ coordination. After these correction factors were applied to the results of BOMD simulations, the composition of the Li+ solvation shell from the BOMD simulations was found to agree well with the solvation numbers extracted from Raman experiments. Finally, the mechanism of the Li+ diffusion in the dilute (EC:DMC)LiPF 6 mixed solvent electrolyte was studied using the BOMD simulations.« less

Influence of management regime and harvest date on the forage quality of rangelands plants: the importance of dry matter content

PubMed Central

Bumb, Iris; Garnier, Eric; Bastianelli, Denis; Richarte, Jean; Bonnal, Laurent; Kazakou, Elena

2016-01-01

In spite of their recognized ecological value, relatively little is known about the nutritional value of species-rich rangelands for herbivores. We investigated the sources of variation in dry matter digestibility (DMD), neutral detergent fibre content (NDF) and nitrogen concentration (NC) in plants from species-rich Mediterranean rangelands in southern France, and tested whether the dry matter content (DMC) was a good predictor of the forage quality of different plant parts. Sixteen plant species with contrasting growth forms (rosette, tussock, extensive and stemmed-herb) were studied, representative of two management regimes imposed in these rangelands: (i) fertilization and intensive grazing and (ii) non-fertilization and moderate grazing. Among the 16 plant species, four species were found in both treatments, allowing us to assess the intraspecific variability in forage quality and DMC across the treatments. The components of nutritional value (DMD, NDF and NC) as well as the DMC of leaves, stems and reproductive plant parts, were assessed at the beginning of the growing season and at peak standing biomass. All components of nutritional value and DMC were affected by species growth form: rosettes had higher DMD and NC than tussocks; the reverse being found for NDF and DMC. As the season progressed, DMD and NC of the different plant parts decreased while NDF and DMC increased for all species. DMC was negatively related to DMD and NC and positively to NDF, regardless of the source of variation (species, harvest date, management regime or plant part). Path analysis indicated that NDF was the main determinant of DMD. Better assessment of forage quality in species-rich systems requires consideration of their growth form composition. DMC of all plant parts, which is closely related to NDF, emerged as a good predictor and easily measured trait to estimate DMD in these species-rich systems. PMID:27339049

Extension of the NCAT phantom for the investigation of intra-fraction respiratory motion in IMRT using 4D Monte Carlo

NASA Astrophysics Data System (ADS)

McGurk, Ross; Seco, Joao; Riboldi, Marco; Wolfgang, John; Segars, Paul; Paganetti, Harald

2010-03-01

The purpose of this work was to create a computational platform for studying motion in intensity modulated radiotherapy (IMRT). Specifically, the non-uniform rational B-spline (NURB) cardiac and torso (NCAT) phantom was modified for use in a four-dimensional Monte Carlo (4D-MC) simulation system to investigate the effect of respiratory-induced intra-fraction organ motion on IMRT dose distributions as a function of diaphragm motion, lesion size and lung density. Treatment plans for four clinical scenarios were designed: diaphragm peak-to-peak amplitude of 1 cm and 3 cm, and two lesion sizes—2 cm and 4 cm diameter placed in the lower lobe of the right lung. Lung density was changed for each phase using a conservation of mass calculation. Further, a new heterogeneous lung model was implemented and tested. Each lesion had an internal target volume (ITV) subsequently expanded by 15 mm isotropically to give the planning target volume (PTV). The PTV was prescribed to receive 72 Gy in 40 fractions. The MLC leaf sequence defined by the planning system for each patient was exported and used as input into the MC system. MC simulations using the dose planning method (DPM) code together with deformable image registration based on the NCAT deformation field were used to find a composite dose distribution for each phantom. These composite distributions were subsequently analyzed using information from the dose volume histograms (DVH). Lesion motion amplitude has the largest effect on the dose distribution. Tumor size was found to have a smaller effect and can be mitigated by ensuring the planning constraints are optimized for the tumor size. The use of a dynamic or heterogeneous lung density model over a respiratory cycle does not appear to be an important factor with a <= 0.6% change in the mean dose received by the ITV, PTV and right lung. The heterogeneous model increases the realism of the NCAT phantom and may provide more accurate simulations in radiation therapy investigations that use the phantom. This work further evaluates the NCAT phantom for use as a tool in radiation therapy research in addition to its extensive use in diagnostic imaging and nuclear medicine research. Our results indicate that the NCAT phantom, combined with 4D-MC simulations, is a useful tool in radiation therapy investigations and may allow the study of relative effects in many clinically relevant situations.

Improvement of In Vitro and In Vivo Antileishmanial Activities of 2′,6′-Dihydroxy-4′-Methoxychalcone by Entrapment in Poly(d,l-Lactide) Nanoparticles

PubMed Central

Torres-Santos, Eduardo Caio; Rodrigues, José M.; Moreira, Davyson L.; Kaplan, Maria Auxiliadora C.; Rossi-Bergmann, Bartira

1999-01-01

The inhibition of intracellular Leishmania amazonensis growth by 2′,6′-dihydroxy-4′-methoxychalcone (DMC) isolated from Piper aduncum was further enhanced after encapsulation of DMC in polymeric nanoparticles. Encapsulated DMC also showed increased antileishmanial activity in infected BALB/c mice, as evidenced by significantly smaller lesions and fewer parasites in the lesions. PMID:10390243

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

Preece, D.S.; Knudsen, S.D.

The spherical element computer code DMC (Distinct Motion Code) used to model rock motion resulting from blasting has been enhanced to allow routine computer simulations of bench blasting. The enhancements required for bench blast simulation include: (1) modifying the gas flow portion of DMC, (2) adding a new explosive gas equation of state capability, (3) modifying the porosity calculation, and (4) accounting for blastwell spacing parallel to the face. A parametric study performed with DMC shows logical variation of the face velocity as burden, spacing, blastwell diameter and explosive type are varied. These additions represent a significant advance in themore » capability of DMC which will not only aid in understanding the physics involved in blasting but will also become a blast design tool. 8 refs., 7 figs., 1 tab.« less

Quantum dynamics of small H2 and D2 clusters in the large cage of structure II clathrate hydrate: Energetics, occupancy, and vibrationally averaged cluster structures

NASA Astrophysics Data System (ADS)

Sebastianelli, Francesco; Xu, Minzhong; Bačić, Zlatko

2008-12-01

We report diffusion Monte Carlo (DMC) calculations of the quantum translation-rotation (T-R) dynamics of one to five para-H2 (p-H2) and ortho-D2 (o-D2) molecules inside the large hexakaidecahedral (51264) cage of the structure II clathrate hydrate, which was taken to be rigid. These calculations provide a quantitative description of the size evolution of the ground-state properties, energetics, and the vibrationally averaged geometries, of small (p-H2)n and (o-D2)n clusters, n=1-5, in nanoconfinement. The zero-point energy (ZPE) of the T-R motions rises steeply with the cluster size, reaching 74% of the potential well depth for the caged (p-H2)4. At low temperatures, the rapid increase of the cluster ZPE as a function of n is the main factor that limits the occupancy of the large cage to at most four H2 or D2 molecules, in agreement with experiments. Our DMC results concerning the vibrationally averaged spatial distribution of four D2 molecules, their mean distance from the cage center, the D2-D2 separation, and the specific orientation and localization of the tetrahedral (D2)4 cluster relative to the framework of the large cage, agree very well with the low-temperature neutron diffraction experiments involving the large cage with the quadruple D2 occupancy.

Quantum dynamics of small H2 and D2 clusters in the large cage of structure II clathrate hydrate: energetics, occupancy, and vibrationally averaged cluster structures.

PubMed

Sebastianelli, Francesco; Xu, Minzhong; Bacić, Zlatko

2008-12-28

We report diffusion Monte Carlo (DMC) calculations of the quantum translation-rotation (T-R) dynamics of one to five para-H(2) (p-H(2)) and ortho-D(2) (o-D(2)) molecules inside the large hexakaidecahedral (5(12)6(4)) cage of the structure II clathrate hydrate, which was taken to be rigid. These calculations provide a quantitative description of the size evolution of the ground-state properties, energetics, and the vibrationally averaged geometries, of small (p-H(2))(n) and (o-D(2))(n) clusters, n=1-5, in nanoconfinement. The zero-point energy (ZPE) of the T-R motions rises steeply with the cluster size, reaching 74% of the potential well depth for the caged (p-H(2))(4). At low temperatures, the rapid increase of the cluster ZPE as a function of n is the main factor that limits the occupancy of the large cage to at most four H(2) or D(2) molecules, in agreement with experiments. Our DMC results concerning the vibrationally averaged spatial distribution of four D(2) molecules, their mean distance from the cage center, the D(2)-D(2) separation, and the specific orientation and localization of the tetrahedral (D(2))(4) cluster relative to the framework of the large cage, agree very well with the low-temperature neutron diffraction experiments involving the large cage with the quadruple D(2) occupancy.

Molecular Basis for Enhancement of the Meiotic DMCI Recombinase by RAD51AP1

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

Dray, Eloise; Dunlop, Myun Hwa; Kauppi, Liisa

Homologous recombination is needed for meiotic chromosome segregation, genome maintenance, and tumor suppression. RAD51AP1 (RAD51 Associated Protein 1) has been shown to interact with and enhance the recombinase activity of RAD51. Accordingly, genetic ablation of RAD51AP1 leads to enhanced sensitivity to and also chromosome aberrations upon DNA damage, demonstrating a role for RAD51AP1 in mitotic homologous recombination. Here we show physical association of RAD51AP1 with the meiosis-specific recombinase DMC1 and a stimulatory effect of RAD51AP1 on the DMC1-mediated D-loop reaction. Mechanistic studies have revealed that RAD51AP1 enhances the ability of the DMC1 presynaptic filament to capture the duplex DNA partnermore » and to assemble the synaptic complex, in which the recombining DNA strands are homologously aligned. We also provide evidence that functional co-operation is dependent on complex formation between DMC1 and RAD51AP1, and that distinct epitopes in RAD51AP1 mediate interactions with RAD51 and DMC1. Finally, we show that RAD51AP1 is expressed in mouse testes, and that RAD51AP1 foci co-localize with a subset of DMC1 foci in spermatocytes. These results suggest that RAD51AP1 also serves an important role in meiotic homologous recombination.« less

Determinants of psychogeriatric inpatient length of stay and direct medical costs: a 6-year longitudinal study using a national database in Taiwan.

PubMed

Liu, Chin-Ming; Li, Chu-Shiu; Liu, Chwen-Chi; Tu, Chu-Chin

2012-08-01

This research examined factors related to the average length of hospital stay (LOS) and average direct medical costs (DMC) for 2291 psychogeriatric inpatients (aged 65 and over) admitted for the first time to a psychiatric ward in 2002. Hospitalization claim data of these inpatients were traced for the subsequent 6 years (2002-2007) from the dataset of Taiwan's National Health Insurance program. Analysis was carried out using the t-test, χ(2) -test and zero truncated Tobit regression. Mean LOS and mean DMC were significantly different according to sex, psychiatric diagnosis, institution type, ownership type, and number of hospitalizations, but age was the exception. Both LOS and DMC exhibited downward U-shape for the number of hospitalizations. Factors significantly associated with longer LOS and higher DMC were: male sex; schizophrenic and delusional disorders (compared with dementia); and public institution (compared with private hospital). Compared with dementia, organic mental and anxiety disorders had significantly shorter LOS, and affective disorders had shorter LOS but higher DMC. Community and psychiatric hospitals (compared with general hospital) significantly influenced LOS but not DMC. Our results can be used as a reference for providers and policymakers to improve psychiatric care efficiency and carry out National Health Insurance financial reform for psychogeriatric inpatients. © 2012 The Authors. Psychiatry and Clinical Neurosciences © 2012 Japanese Society of Psychiatry and Neurology.

Lipase-catalyzed simultaneous biosynthesis of biodiesel and glycerol carbonate from corn oil in dimethyl carbonate.

PubMed

Min, Ji Young; Lee, Eun Yeol

2011-09-01

Biodiesel [fatty acid methyl esters (FAMEs)] and glycerol carbonate were synthesized from corn oil and dimethyl carbonate (DMC) via transesterification using lipase (Novozyme 435) in solvent-free reaction in which excess DMC was used as the substrate and reaction medium. Glycerol carbonate was also simultaneously formed from DMC and glycerol. Conversions of FAMEs and glycerol carbonate were examined in batch reactions. The FAMEs and glycerol carbonate reached 94 and 62.5% from oil and DMC (molar ratio of 1:10) with 0.2% (v/v) water and 10% (w/w) Novozyme 435 (based on oil weight) at 60 °C. When Novozyme 435 was washed with acetone after each reaction, more than 80% activity still remained after seven recycling. © Springer Science+Business Media B.V. 2011

Recruitment of RecA homologs Dmc1p and Rad51p to the double-strand break repair site initiated by meiosis-specific endonuclease VDE (PI-SceI).

PubMed

Fukuda, Tomoyuki; Ohya, Yoshikazu

2006-02-01

During meiosis, VDE (PI-SceI), a homing endonuclease in Saccharomyces cerevisiae, introduces a double-strand break (DSB) at its recognition sequence and induces homologous recombinational repair, called homing. Meiosis-specific RecA homolog Dmc1p, as well as mitotic RecA homolog Rad51p, acts in the process of meiotic recombination, being required for strand invasion and exchange. In this study, recruitment of Dmc1p and Rad51p to the VDE-induced DSB repair site is investigated by chromatin immunoprecipitation assay. It is revealed that Dmc1p and Rad51p are loaded to the repair site in an independent manner. Association of Rad51p requires other DSB repair proteins of Rad52p, Rad55p, and Rad57p, while loading of Dmc1p is facilitated by the different protein, Sae3p. Absence of Tid1p, which can bind both RecA homologs, appears specifically to cause an abnormal distribution of Dmc1p. Lack of Hop2, Mnd1p, and Sae1p does not impair recruitment of both RecA homologs. These findings reveal the discrete functions of each strand invasion protein in VDE-initiated homing, confirm the similarity between VDE-initiated homing and Spo11p-initiated meiotic recombination, and demonstrate the availability of VDE-initiated homing for the study of meiotic recombination.

Cyberinfrastructure at IRIS: Challenges and Solutions Providing Integrated Data Access to EarthScope and Other Earth Science Data

NASA Astrophysics Data System (ADS)

Ahern, T. K.; Barga, R.; Casey, R.; Kamb, L.; Parastatidis, S.; Stromme, S.; Weertman, B. T.

2008-12-01

While mature methods of accessing seismic data from the IRIS DMC have existed for decades, the demands for improved interdisciplinary data integration call for new approaches. Talented software teams at the IRIS DMC, UNAVCO and the ICDP in Germany, have been developing web services for all EarthScope data including data from USArray, PBO and SAFOD. These web services are based upon SOAP and WSDL. The EarthScope Data Portal was the first external system to access data holdings from the IRIS DMC using Web Services. EarthScope will also draw more heavily upon products to aid in cross-disciplinary data reuse. A Product Management System called SPADE allows archive of and access to heterogeneous data products, presented as XML documents, at the IRIS DMC. Searchable metadata are extracted from the XML and enable powerful searches for products from EarthScope and other data sources. IRIS is teaming with the External Research Group at Microsoft Research to leverage a powerful Scientific Workflow Engine (Trident) and interact with the web services developed at centers such as IRIS to enable access to data services as well as computational services. We believe that this approach will allow web- based control of workflows and the invocation of computational services that transform data. This capability will greatly improve access to data across scientific disciplines. This presentation will review some of the traditional access tools as well as many of the newer approaches that use web services, scientific workflow to improve interdisciplinary data access.

Moving Toward Real Time Data Handling: Data Management at the IRIS DMC

NASA Astrophysics Data System (ADS)

Ahern, T. K.; Benson, R. B.

2001-12-01

The IRIS Data Management Center at the University of Washington has become a major archive and distribution center for a wide variety of seismological data. With a mass storage system with a 360-terabyte capacity, the center is well positioned to manage the data flow, both inbound and outbound, from all anticipated seismic sources for the foreseeable future. As data flow in and out of the IRIS DMC at an increasing rate, new methods to deal with data using purely automated techniques are being developed. The on-line and self-service data repositories of SPYDERr and FARM are collections of seismograms for all larger events. The WWW tool WILBER and the client application WEED are examples of tools that provide convenient access to the 1/2 terabyte of SPYDERr and FARM data. The Buffer of Uniform Data (BUD) system provides access to continuous data available in real time from GSN, FDSN, US regional networks, and other globally distributed stations. Continuous data that have received quality control are always available from the archive of continuous data. This presentation will review current and future data access techniques supported at IRIS. One of the most difficult tasks at the DMC is the management of the metadata that describes all the stations, sensors, and data holdings. Demonstrations of tools that provide access to the metadata will be presented. This presentation will focus on the new techniques of data management now being developed at the IRIS DMC. We believe that these techniques are generally applicable to other types of geophysical data management as well.

Programmatic access to data and information at the IRIS DMC via web services

NASA Astrophysics Data System (ADS)

Weertman, B. R.; Trabant, C.; Karstens, R.; Suleiman, Y. Y.; Ahern, T. K.; Casey, R.; Benson, R. B.

2011-12-01

The IRIS Data Management Center (DMC) has developed a suite of web services that provide access to the DMC's time series holdings, their related metadata and earthquake catalogs. In addition, services are available to perform simple, on-demand time series processing at the DMC prior to being shipped to the user. The primary goal is to provide programmatic access to data and processing services in a manner usable by and useful to the research community. The web services are relatively simple to understand and use and will form the foundation on which future DMC access tools will be built. Based on standard Web technologies they can be accessed programmatically with a wide range of programming languages (e.g. Perl, Python, Java), command line utilities such as wget and curl or with any web browser. We anticipate these services being used for everything from simple command line access, used in shell scripts and higher programming languages to being integrated within complex data processing software. In addition to improving access to our data by the seismological community the web services will also make our data more accessible to other disciplines. The web services available from the DMC include ws-bulkdataselect for the retrieval of large volumes of miniSEED data, ws-timeseries for the retrieval of individual segments of time series data in a variety of formats (miniSEED, SAC, ASCII, audio WAVE, and PNG plots) with optional signal processing, ws-station for station metadata in StationXML format, ws-resp for the retrieval of instrument response in RESP format, ws-sacpz for the retrieval of sensor response in the SAC poles and zeros convention and ws-event for the retrieval of earthquake catalogs. To make the services even easier to use, the DMC is developing a library that allows Java programmers to seamlessly retrieve and integrate DMC information into their own programs. The library will handle all aspects of dealing with the services and will parse the returned data. By using this library a developer will not need to learn the details of the service interfaces or understand the data formats returned. This library will be used to build the software bridge needed to request data and information from within MATLAB°. We also provide several client scripts written in Perl for the retrieval of waveform data, metadata and earthquake catalogs using command line programs. For more information on the DMC's web services please visit http://www.iris.edu/ws/

Diffusion Monte Carlo method for evaluating Hamaker constants

NASA Astrophysics Data System (ADS)

Maezono, Ryo; Hongo, Kenta

We evaluated Hamaker's constants for Si6H12 (CHS) to investigate its wettability, which is industrially useful but no references available. The constant is fundamental for wettability, but not directly accessible by experiments. Ab initio estimations are therefore in demand, and surely give an impact for broader fields such as tribology where the wettability plays an important role. The evaluation of binding curves itself could be a big challenge if it is applied to a practical molecule such as CHS, because highly accurate descriptions of electron correlations in vdW bindings get tough for such larger sizes with anisotropy. We applied DMC to overcome this difficulty, showing a new direction for wettability issues. Since ab intio estimations rely on simple assumptions such as additivity (and hence we denote it as Aadd), it would include biases. Taking a benzene as a benchmark, we compared Aadd evaluated from several available binding curves with other reported AL (estimations based on Lifshitz theory). By the comparison, we get trends of biases in Aa dd due to non-additivity and anisotropy because AL is expected to capture these effects to some extent in macroscopic manner. The expected trends here surprisingly well explain the series of results for CHS.

Impact of MPEG-4 3D mesh coding on watermarking algorithms for polygonal 3D meshes

NASA Astrophysics Data System (ADS)

Funk, Wolfgang

2004-06-01

The MPEG-4 multimedia standard addresses the scene-based composition of audiovisual objects. Natural and synthetic multimedia content can be mixed and transmitted over narrow and broadband communication channels. Synthetic natural hybrid coding (SNHC) within MPEG-4 provides tools for 3D mesh coding (3DMC). We investigate the robustness of two different 3D watermarking algorithms for polygonal meshes with respect to 3DMC. The first algorithm is a blind detection scheme designed for labelling applications that require high bandwidth and low robustness. The second algorithm is a robust non-blind one-bit watermarking scheme intended for copyright protection applications. Both algorithms have been proposed by Benedens. We expect 3DMC to have an impact on the watermarked 3D meshes, as the algorithms used for our simulations work on vertex coordinates to encode the watermark. We use the 3DMC implementation provided with the MPEG-4 reference software and the Princeton Shape Benchmark model database for our simulations. The watermarked models are sent through the 3DMC encoder and decoder, and the watermark decoding process is performed. For each algorithm under consideration we examine the detection properties as a function of the quantization of the vertex coordinates.

Excess single-stranded DNA inhibits meiotic double-strand break repair.

PubMed

Johnson, Rebecca; Borde, Valérie; Neale, Matthew J; Bishop-Bailey, Anna; North, Matthew; Harris, Sheila; Nicolas, Alain; Goldman, Alastair S H

2007-11-01

During meiosis, self-inflicted DNA double-strand breaks (DSBs) are created by the protein Spo11 and repaired by homologous recombination leading to gene conversions and crossovers. Crossover formation is vital for the segregation of homologous chromosomes during the first meiotic division and requires the RecA orthologue, Dmc1. We analyzed repair during meiosis of site-specific DSBs created by another nuclease, VMA1-derived endonuclease (VDE), in cells lacking Dmc1 strand-exchange protein. Turnover and resection of the VDE-DSBs was assessed in two different reporter cassettes that can repair using flanking direct repeat sequences, thereby obviating the need for a Dmc1-dependent DNA strand invasion step. Access of the single-strand binding complex replication protein A, which is normally used in all modes of DSB repair, was checked in chromatin immunoprecipitation experiments, using antibody against Rfa1. Repair of the VDE-DSBs was severely inhibited in dmc1Delta cells, a defect that was associated with a reduction in the long tract resection required to initiate single-strand annealing between the flanking repeat sequences. Mutants that either reduce Spo11-DSB formation or abolish resection at Spo11-DSBs rescued the repair block. We also found that a replication protein A component, Rfa1, does not accumulate to expected levels at unrepaired single-stranded DNA (ssDNA) in dmc1Delta cells. The requirement of Dmc1 for VDE-DSB repair using flanking repeats appears to be caused by the accumulation of large quantities of ssDNA that accumulate at Spo11-DSBs when Dmc1 is absent. We propose that these resected DSBs sequester both resection machinery and ssDNA binding proteins, which in wild-type cells would normally be recycled as Spo11-DSBs repair. The implication is that repair proteins are in limited supply, and this could reflect an underlying mechanism for regulating DSB repair in wild-type cells, providing protection from potentially harmful effects of overabundant repair proteins.

Excess Single-Stranded DNA Inhibits Meiotic Double-Strand Break Repair

PubMed Central

Bishop-Bailey, Anna; North, Matthew; Harris, Sheila; Nicolas, Alain; Goldman, Alastair S. H

2007-01-01

During meiosis, self-inflicted DNA double-strand breaks (DSBs) are created by the protein Spo11 and repaired by homologous recombination leading to gene conversions and crossovers. Crossover formation is vital for the segregation of homologous chromosomes during the first meiotic division and requires the RecA orthologue, Dmc1.We analyzed repair during meiosis of site-specific DSBs created by another nuclease, VMA1-derived endonuclease (VDE), in cells lacking Dmc1 strand-exchange protein. Turnover and resection of the VDE-DSBs was assessed in two different reporter cassettes that can repair using flanking direct repeat sequences, thereby obviating the need for a Dmc1-dependent DNA strand invasion step. Access of the single-strand binding complex replication protein A, which is normally used in all modes of DSB repair, was checked in chromatin immunoprecipitation experiments, using antibody against Rfa1. Repair of the VDE-DSBs was severely inhibited in dmc1Δ cells, a defect that was associated with a reduction in the long tract resection required to initiate single-strand annealing between the flanking repeat sequences. Mutants that either reduce Spo11-DSB formation or abolish resection at Spo11-DSBs rescued the repair block. We also found that a replication protein A component, Rfa1, does not accumulate to expected levels at unrepaired single-stranded DNA (ssDNA) in dmc1Δ cells. The requirement of Dmc1 for VDE-DSB repair using flanking repeats appears to be caused by the accumulation of large quantities of ssDNA that accumulate at Spo11-DSBs when Dmc1 is absent. We propose that these resected DSBs sequester both resection machinery and ssDNA binding proteins, which in wild-type cells would normally be recycled as Spo11-DSBs repair. The implication is that repair proteins are in limited supply, and this could reflect an underlying mechanism for regulating DSB repair in wild-type cells, providing protection from potentially harmful effects of overabundant repair proteins. PMID:18081428

Comparison of antioxidant, anticholinesterase, and antidiabetic activities of three curcuminoids isolated from Curcuma longa L.

PubMed

Kalaycıoğlu, Zeynep; Gazioğlu, Işıl; Erim, F Bedia

2017-12-01

Antioxidant, anticholinesterase and antidiabetic activities of three curcuminoids isolated from the Curcuma longa were simultaneously tested and compared in this study. The highest antioxidant power was detected for curcumin with the applied methods. The drug potentials of curcuminoids for Alzheimer's disease were controlled. Bisdemethoxycurcumin (BDMC) showed substantial inhibitory activity. The activity of demethoxycurcumin (DMC) followed BDMC, whereas curcumin showed very little acetylcholinesterase inhibition activity. Antidiabetic activity of curcuminoids was evaluated by their α-glucosidase inhibitory activities. All curcuminoids show activities with decreasing order as BDMC > curcumin > DMC. The significant activities of BDMC compared to its isomers and examination of chemical structures of isomers might be a starting point in designing new drugs for Alzheimer's and Diabetes Mellitus.

Mental illness, violence risk, and race in juvenile detention: implications for disproportionate minority contact.

PubMed

Desai, Rani A; Falzer, Paul R; Chapman, John; Borum, Randy

2012-01-01

Disproportionate minority contact (DMC) is a pervasive problem throughout the juvenile justice system. This article explored whether mental illness may be an explanatory factor in DMC. Data such as measures of violence risk and symptoms of mental illness were taken from intake interviews with 482 detained youth in Connecticut. Results indicated that racial minorities in detention have significantly lower violence risk than Caucasians but are disproportionately represented among detention populations relative to their proportions in the general population. In addition, DMC in these data was not explained by mental illness, seriousness of charges, violence risk, age, or gender. We suggest that mandated efforts to reduce DMC will need to address more than improving behavior or reducing symptoms of mental illness among detained minority youth. Instead, efforts should be focused on reducing the racial disparity evident in decisions made within the juvenile justice system. © 2012 American Orthopsychiatric Association.

Rapid orthophoto development system.

DOT National Transportation Integrated Search

2013-06-01

The DMC system procured in the project represented state-of-the-art, large-format digital aerial camera systems at the start of : project. DMC is based on the frame camera model, and to achieve large ground coverage with high spatial resolution, the ...

Analysis of multi-year near-surface ozone observations at the WMO/GAW "Concordia" station (75°06‧S, 123°20‧E, 3280 m a.s.l. - Antarctica)

NASA Astrophysics Data System (ADS)

Cristofanelli, Paolo; Putero, Davide; Bonasoni, Paolo; Busetto, Maurizio; Calzolari, Francescopiero; Camporeale, Giuseppe; Grigioni, Paolo; Lupi, Angelo; Petkov, Boyan; Traversi, Rita; Udisti, Roberto; Vitale, Vito

2018-03-01

This work focuses on the near-surface O3 variability over the eastern Antarctic Plateau. In particular, eight years (2006-2013) of continuous observations at the WMO/GAW contributing station "Concordia" (Dome C-DMC: 75°06‧S, 123°20‧E, 3280 m) are presented, in the framework of the Italian Antarctic Research Programme (PNRA). First, the characterization of seasonal and diurnal O3 variability at DMC is provided. Then, for the period of highest data coverage (2008-2013), we investigated the role of specific atmospheric processes in affecting near-surface summer O3 variability, when O3 enhancement events (OEEs) are systematically observed at DMC (average monthly frequency peaking up to 60% in December). As deduced by a statistical selection methodology, these OEEs are affected by a significant interannual variability, both in their average O3 values and in their frequency. To explain part of this variability, we analyzed OEEs as a function of specific atmospheric variables and processes: (i) total column of O3 (TCO) and UV-A irradiance, (ii) long-range transport of air masses over the Antarctic Plateau (by Lagrangian back-trajectory analysis - LAGRANTO), (iii) occurrence of "deep" stratospheric intrusion events (by using the Lagrangian tool STLEFLUX). The overall near-surface O3 variability at DMC is controlled by a day-to-day pattern, which strongly points towards a dominating influence of processes occurring at "synoptic" scales rather than "local" processes. Even if previous studies suggested an inverse relationship between OEEs and TCO, we found a slight tendency for the annual frequency of OEEs to be higher when TCO values are higher over DMC. The annual occurrence of OEEs at DMC seems related to the total time spent by air masses over the Antarctic plateau before their arrival to DMC, suggesting the accumulation of photochemically-produced O3 during the transport, rather than a more efficient local production. Moreover, the identification of recent (i.e., 4-day old) stratospheric intrusion events by STEFLUX suggested only a minor influence (up to 3% of the period, in November) of "deep" events on the variability of near-surface summer O3 at DMC.

Sequence-Dependent Diastereospecific and Diastereodivergent Crosslinking of DNA by Decarbamoylmitomycin C.

PubMed

Aguilar, William; Paz, Manuel M; Vargas, Anayatzinc; Clement, Cristina C; Cheng, Shu-Yuan; Champeil, Elise

2018-04-20

Mitomycin C (MC), a potent antitumor drug, and decarbamoylmitomycin C (DMC), a derivative lacking the carbamoyl group, form highly cytotoxic DNA interstrand crosslinks. The major interstrand crosslink formed by DMC is the C1'' epimer of the major crosslink formed by MC. The molecular basis for the stereochemical configuration exhibited by DMC was investigated using biomimetic synthesis. The formation of DNA-DNA crosslinks by DMC is diastereospecific and diastereodivergent: Only the 1''S-diastereomer of the initially formed monoadduct can form crosslinks at GpC sequences, and only the 1''R-diastereomer of the monoadduct can form crosslinks at CpG sequences. We also show that CpG and GpC sequences react with divergent diastereoselectivity in the first alkylation step: 1"S stereochemistry is favored at GpC sequences and 1''R stereochemistry is favored at CpG sequences. Therefore, the first alkylation step results, at each sequence, in the selective formation of the diastereomer able to generate an interstrand DNA-DNA crosslink after the "second arm" alkylation. Examination of the known DNA adduct pattern obtained after treatment of cancer cell cultures with DMC indicates that the GpC sequence is the major target for the formation of DNA-DNA crosslinks in vivo by this drug. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Distributed Motor Controller (DMC) for Operation in Extreme Environments

NASA Technical Reports Server (NTRS)

McKinney, Colin M.; Yager, Jeremy A.; Mojarradi, Mohammad M.; Some, Rafi; Sirota, Allen; Kopf, Ted; Stern, Ryan; Hunter, Don

2012-01-01

This paper presents an extreme environment capable Distributed Motor Controller (DMC) module suitable for operation with a distributed architecture of future spacecraft systems. This motor controller is designed to be a bus-based electronics module capable of operating a single Brushless DC motor in extreme space environments: temperature (-120 C to +85 C required, -180 C to +100 C stretch goal); radiation (>;20K required, >;100KRad stretch goal); >;360 cycles of operation. Achieving this objective will result in a scalable modular configuration for motor control with enhanced reliability that will greatly lower cost during the design, fabrication and ATLO phases of future missions. Within the heart of the DMC lies a pair of cold-capable Application Specific Integrated Circuits (ASICs) and a Field Programmable Gate Array (FPGA) that enable its miniaturization and operation in extreme environments. The ASICs are fabricated in the IBM 0.5 micron Silicon Germanium (SiGe) BiCMOS process and are comprised of Analog circuitry to provide telemetry information, sensor interface, and health and status of DMC. The FPGA contains logic to provide motor control, status monitoring and spacecraft interface. The testing and characterization of these ASICs have yielded excellent functionality in cold temperatures (-135 C). The DMC module has demonstrated successful operation of a motor at temperature.

Cognitive function and advanced kidney disease: longitudinal trends and impact on decision-making.

PubMed

Iyasere, Osasuyi; Okai, David; Brown, Edwina

2017-02-01

Background: Cognitive impairment commonly affects renal patients. But little is known about the influence of dialysis modality on cognitive trends or the influence of cognitive impairment on decision-making in renal patients. This study evaluated cognitive trends amongst chronic kidney disease (CKD), haemodialysis (HD) and peritoneal dialysis (PD) patients. The relationship between cognitive impairment and decision-making capacity (DMC) was also assessed. Methods: Patients were recruited from three outpatient clinics. Cognitive function was assessed 4-monthly for up to 2 years, using the Montreal Cognitive Assessment (MoCA) tool. Cognitive trends were assessed using mixed model analysis. DMC was assessed using the Macarthur Competency Assessment tool (MacCAT-T). MacCAT-T scores were compared between patients with cognitive impairment (MoCA <26) and those without. Results: In total, 102 (41 HD, 25 PD and 36 CKD) patients were recruited into the prospective study. After multivariate analysis, the total MoCA scores declined faster in dialysis compared with CKD patients [coefficient = -0.03, 95% confidence interval (95% CI) = -0.056 to - 0.004; P = 0.025]. The MoCA executive scores declined faster in the HD compared with PD patients (coefficient = -0.12, 95% CI = -0.233 to - 0.007; P = 0.037). DMC was assessed in 10 patients. Those with cognitive impairment had lower MacCAT-T compared with those without [median (interquartile range) 19 (17.9-19.6) versus 17.4 (16.3-18.4); P = 0.049]. Conclusions: Cognition declines faster in dialysis patients compared with CKD patients and in HD patients compared with PD patients. Cognitive impairment affects DMC in patients with advanced kidney disease.

Genetic parameters and prediction of genotypic values for root quality traits in cassava using REML/BLUP.

PubMed

Oliveira, E J; Santana, F A; Oliveira, L A; Santos, V S

2014-08-28

The aim of this study was to estimate the genetic parameters and predict the genotypic values of root quality traits in cassava (Manihot esculenta Crantz) using restricted maximum likelihood (REML) and best linear unbiased prediction (BLUP). A total of 471 cassava accessions were evaluated over two years of cultivation. The evaluated traits included amylose content (AML), root dry matter (DMC), cyanogenic compounds (CyC), and starch yield (StYi). Estimates of the individual broad-sense heritability of AML were low (hg(2) = 0.07 ± 0.02), medium for StYi and DMC, and high for CyC. The heritability of AML was substantially improved based on mean of accessions (hm(2) = 0.28), indicating that some strategies such as increasing the number of repetitions can be used to increase the selective efficiency. In general, the observed genotypic values were very close to the predicted average of the improved population, most likely due to the high accuracy (>0.90), especially for DMC, CyC, and StYi. Gains via selection of the 30 best genotypes for each trait were 4.8 and 3.2% for an increase and decrease for AML, respectively, an increase of 10.75 and 74.62% for DMC for StYi, respectively, and a decrease of 89.60% for CyC in relation to the overall mean of the genotypic values. Genotypic correlations between the quality traits of the cassava roots collected were generally favorable, although they were low in magnitude. The REML/BLUP method was adequate for estimating genetic parameters and predicting the genotypic values, making it useful for cassava breeding.

Effect of oxygen compounds addition on the hydrocracking of coal derived liquid

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

Sato, Yoshiki; Kodera, Yoichi; Kamo, Tohru

1998-12-31

Coal derived liquid from liquefaction, coking and low temperature pyrolysis contains considerable amounts of alkylphenols with alkylbenzenes and alkylnaphthalenes. To produce and purify useful chemicals from coal-derived liquid, hydrocracking and hydrotreating of alkylphenol mixture is a very important process. In this study the effects of oxygen compounds such as dimethylcarbonate (DMC) addition on the hydrocracking of alkylphenols and coal-derived liquid were investigated to decrease hydrogen consumption due to the production of water from the removal of OH group. From the hydrocracking of 3,5-dimethylphenol (3,5-DMP) without DMC at 700 C, residence time of 3--10 sec under hydrogen-to-reactant molar ratio of moremore » than 10 using atmospheric flow apparatus with quartz reactor, m-xylene and m-cresol were produced with the production ratio of 1:1.8. However the dehydroxylation to produce m-xylene was decreased by the addition of 10% DMC with the 50% increased production ratio of 1:2.7. These are considered due to the strong interaction between OH group and DMC. Similar reaction behavior was observed in the hydrocracking of 2,5-DMP and the production ratio of (o-cresol + m-cresol)/p-xylene slightly increased from 3.0 to 3.5 by the addition of DMC. On the other hand, the products distribution did not change with and without DMC in the case of 2,6-DMP. This indicates the interaction is hindered by steric effect by the neighboring CH{sub 3} group. The effect of other oxygen compounds on the hydrocracking and the products distribution from the hydrocracking of coal-derived liquids is also discussed.« less

Clinical assessment of decision-making capacity in acquired brain injury with personality change.

PubMed

Owen, Gareth S; Freyenhagen, Fabian; Martin, Wayne; David, Anthony S

2017-01-01

Assessment of decision-making capacity (DMC) can be difficult in acquired brain injury (ABI) particularly with the syndrome of organic personality disorder (OPD) (the "frontal lobe syndrome"). Clinical neuroscience may help but there are challenges translating its constructs to the decision-making abilities considered relevant by law and ethics. An in-depth interview study of DMC in OPD was undertaken. Six patients were purposefully sampled and rich interview data were acquired for scrutiny using interpretative phenomenological analysis. Interview data revealed that awareness of deficit and thinking about psychological states can be present. However, the awareness of deficit may not be "online" and effectively integrated into decision-making. Without this online awareness of deficit the ability to appreciate or use and weigh information in the process of deciding some matters appeared absent. We argue that the decision-making abilities discussed are: (1) necessary for DMC, (2) threatened by ABI , and (3) assessable at interview. Some advice for practically incorporating these abilities within assessments of DMC in patients with OPD is outlined.

Novel choline-based ionic liquids as safe electrolytes for high-voltage lithium-ion batteries

NASA Astrophysics Data System (ADS)

Yong, Tianqiao; Zhang, Lingzhi; Wang, Jinglun; Mai, Yongjin; Yan, Xiaodan; Zhao, Xinyue

2016-10-01

Three choline-based ionic liquids functionalized with trimethylsilyl, allyl, and cynoethyl groups are synthesized in an inexpensive route as safe electrolytes for high-voltage lithium-ion batteries. The thermal stabilities, viscosities, conductivities, and electrochemical windows of these ILs are reported. Hybrid electrolytes were formulated by doping with 0.6 M LiPF6/0.4 M lithium oxalydifluoroborate (LiODFB) as salts and dimethyl carbonate (DMC) as co-solvent. By using 0.6 M LiPF6/0.4 M LiODFB trimethylsilylated choline-based IL (SN1IL-TFSI)/DMC as electrolyte, LiCoO2/graphite full cell showed excellent cycling performance with a capacity of 152 mAh g-1 and 99% capacity retention over 90 cycles at a cut-off voltage of 4.4 V. The propagation rate of SN1IL-TFSI)/DMC electrolyte is only one quarter of the commercial electrolyte (1 M LiPF6 EC/DEC/DMC, v/v/v = 1/1/1), suggesting a better safety feature.

Clinician perspectives on decision-making capacity after acquired brain injury.

PubMed

Mukherjee, Debjani; McDonough, Carol

2006-01-01

Acquired brain injury frequently alters an individual's ability to make health care decisions based on a clear understanding of the situation and options. This exploratory study investigated the ways health care providers address issues of decisionmaking capacity (DMC) on a daily, functional basis. 33 clinicians providing rehabilitation services to persons with acquired brain injury participated in 1 of 5 semi-structured focus groups. All 33 participants, representing 8 different occupations, agreed that DMC determinations affected their practice every day. Participants underscored a multidimensional rather than a unitary definition of DMC, with an emphasis on fluctuating capacities due to the injury. Important concerns were for the safety of the person with brain injury, the health care provider, and community members. Other themes included rehabilitation team involvement, family context, and professional socialization. Clinical determinations of DMC are context dependent and are affected by the abilities of the individual and the substance and consequences of the decision being made and include the concepts of regaining trust and reclaiming capacity.

One-Pot Preparation of Dimethyl Isosorbide from d-Sorbitol via Dimethyl Carbonate Chemistry.

PubMed

Aricò, F; Aldoshin, A S; Tundo, P

2017-01-10

Direct synthesis of dimethyl isosorbide (DMI) from d-sorbitol via dimethyl carbonate (DMC) chemistry is herein first reported. High yield of DMI was achieved using the nitrogen superbase 1,5,7-triazabicyclo[4.4.0]dec-5-ene (TBD) as catalyst and performing the reaction in a stainless steel autoclave by increasing the temperature from 90 to 200 °C. In this procedure, DMC features its full capacity acting in the different steps of the process as carboxymethylating, leaving-group (cyclization), and methylating agent; DMC is also employed as the reaction media. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Psychopathology, psychopharmacological properties, decision-making capacity to consent to clinical research and the willingness to participate among long-term hospitalized patients with schizophrenia.

PubMed

Wu, Bo-Jian; Liao, Hsun-Yi; Chen, Hsing-Kang; Lan, Tsuo-Hung

2016-03-30

Many studies discuss factors related to the decision-making capacity to consent to clinical research (DMC) of patients with schizophrenia. However, these studies rarely approached willingness to participate and the association between psychopharmacological properties (e.g., antipsychotic-induced side effects) and DMC. This study aimed to explore factors related to DMC and willingness to participate in patients with schizophrenia. All 139 patients with schizophrenia were assessed with the MacArthur Competence Assessment Tool for Clinical Research (MacCAT-CR) and other measures. A linear regression model was used to find the predictors of MacCAT-CR scores. A logistic regression model was used for exploring the predictors of willingness to participate. Patients with more severe negative symptoms performed poorly in DMC outcomes. In addition, females, those with fewer years of education and reduced cognitive function are more likely to experience difficulties in decision-making. Forty-three subjects (30.4%) chose to participate. Patients with higher level of positive symptoms, longer length of stay, higher burden of anticholinergics and users of atypical antipsychotics were more likely to participate in a clinical study which aimed to "enhance cognition". These finding suggest that research investigators should consider many variables for patients who require more intensive screening for impaired DMC. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

Graft-transmissible movement of inverted-repeat-induced siRNA signals into flowers.

PubMed

Zhang, Wenna; Kollwig, Gregor; Stecyk, Ewelina; Apelt, Federico; Dirks, Rob; Kragler, Friedrich

2014-10-01

In plants, small interfering RNAs (siRNA) and microRNAs move to distant tissues where they control numerous developmental and physiological processes such as morphogenesis and stress responses. Grafting techniques and transient expression systems have been employed to show that sequence-specific siRNAs with a size of 21-24 nucleotides traffic to distant organs. We used inverted-repeat constructs producing siRNA targeting the meiosis factor DISRUPTED MEIOTIC cDNA 1 (DMC1) and GFP to test whether silencing signals move into meiotically active tissues. In grafted Nicotiana tabacum, a transgenic DMC1 siRNA signal made in source tissues preferably entered the anthers formed in the first flowers. Here, the DMC1 siRNA interfered with meiotic progression and, consequently, the flowers were at least partially sterile. In agro-infiltrated N. benthamiana plants, a GFP siRNA signal produced in leaves was allocated and active in most flower tissues including anthers. In hypocotyl-grafted Arabidopsis thaliana plants, the DMC1 silencing signal consistently appeared in leaves, petioles, and stem, and only a small number of plants displayed DMC1 siRNA signals in flowers. In all three tested plant species the systemic silencing signal penetrated male sporogenic tissues suggesting that plants harbour an endogenous long-distance small RNA transport pathway facilitating siRNA signalling into meiotically active cells. © 2014 The Authors The Plant Journal © 2014 John Wiley & Sons Ltd.

Diallel analysis of provitamin A carotenoid and dry matter content in cassava (Manihot esculenta Crantz)

PubMed Central

Esuma, Williams; Kawuki, Robert S.; Herselman, Liezel; Labuschagne, Maryke Tine

2016-01-01

Global efforts are underway to biofortify cassava (Manihot esculenta Crantz) with provitamin A carotenoids to help combat dietary vitamin A deficiency afflicting the health of more than 500 million resource-poor people in Sub-Saharan Africa. To further the biofortification initiative in Uganda, a 6×6 diallel analysis was conducted to estimate combining ability of six provitamin A clones and gene actions controlling total carotenoid content (TCC), dry matter content (DMC) in cassava roots and other relevant traits. Fifteen F1 families generated from the diallel crosses were evaluated in two environments using a randomized complete block design. General combining ability (GCA) effects were significant for TCC and DMC, suggesting the relative importance of additive gene effects in controlling these traits in cassava. On the other hand, non-additive effects were predominant for root and shoot weight. MH02-073HS, with the highest level of TCC, was the best general combiner for TCC while NASE 3, a popular white-fleshed variety grown by farmers in Uganda, was the best general combiner for DMC. Such progenitors with superior GCA effects could form the genetic source for future programs targeting cassava breeding for TCC and DMC. A negative correlation was observed between TCC and DMC, which will require breeding strategies to combine both traits for increased adoption of provitamin A cassava varieties. PMID:27795688

Using Spacecraft in Climate and Natural Disasters Registration

NASA Astrophysics Data System (ADS)

Sokol, Galyna; Kotlov, Vladyslav; Khorischenko, Oleksandr; Davydova, Angelica; Heti, Kristina

2017-04-01

Since the beginning of the space age it become possible the global monitoring of the planet Earth's state. Since the second half of the 20th century there are observations of the atmosphere's state and the Earth's climate have been held by a spacecraft. Also become possible large-scale monitoring of climate change. An attempt was made to define the role of infrasound in the interaction between a space weather, climate and biosphere of the Earth using spacecraft sensors recording. Many countries are involving in the detection of earthquakes, predicting volcanic eruptions and floods and also the monitoring of irregular solar activity. Understanding this leads to the conclusion that international cooperation for the protection of humanity is not only a political priority in the international arena, but also a question of the quality of living standards of any state. Commonly known following monitoring systems: Disaster Monitoring Constellation (DMC), FUEGO program (Spain), Sentinel-Asia program (Japan) and International aerospace system for monitoring of global phenomena (MAKCM, Russia). The Disaster Monitoring Constellation for International Imaging (DMCii) consists of a number of remote sensing satellites constructed by Surrey Satellite Technology Ltd (SSTL) and operated for the Algerian, Nigerian, Turkish, British and Chinese governments by DMC International Imaging. The DMC has monitored the effects and aftermath of the Indian Ocean Tsunami (December 2004), Hurricane Katrina (August 2005), and many other floods, fires and disasters. The individual DMC satellites are: 1. First generation satellites (AlSAT-1 - Algeria, BilSAT - Turkey, NigeriaSAT-1 - Nigeria, UK-DMC - United Kingdom); 2. Second generation satellites (Beijing - China, UK-DMC 2 - United Kingdom, Deimos-1 - Spanish commercial, NigeriaSAT-2 and NigeriaSAT-X). The sun-synchronous orbits of these satellites are coordinated so that the satellites follow each other around an orbital plane, ascending north over the Equator at 10:15 am local time (and 10:30 am local time for Beijing-1). Some of these satellites also include other imaging payloads and experimental payloads: onboard hardware-based image compression (on BilSAT), a GPS reflectometry experiment and onboard Internet router (on the UK-DMC satellite). The DMC satellites are notable for communicating with their ground stations using the Internet Protocol for payload data transfer and command and control, so extending the Internet into space, and allowing experiments with the Interplanetary Internet to be carried out. Many of the technologies used in the design of the DMC satellites, including Internet Protocol use, were tested in space beforehand on SSTL's earlier UoSAT-12 satellite. Currently, there is a great need to establish combining space and ground-based observation systems that will accurately capture key climate variables on a scale from regional to global and stable functioning for decades to determine climate variability and trends. With the help of modern computer systems were calculated moving of infrasonic waves in the atmosphere. This data can be used to predict the weather.

Fixation of carbon dioxide into dimethyl carbonate over titanium-based zeolitic thiophene-benzimidazolate framework

EPA Science Inventory

A titanium-based zeolitic thiophene-benzimidazolate framework has been designed for the direct synthesis of dimethyl carbonate (DMC) from methanol and carbon dioxide. The developed catalyst activates carbon dioxide and delivers over 16% yield of DMC without the use of any dehydra...

Unravelling abiotic and biotic controls on the seasonal water balance using data-driven dimensionless diagnostics

NASA Astrophysics Data System (ADS)

Seibert, Simon Paul; Jackisch, Conrad; Ehret, Uwe; Pfister, Laurent; Zehe, Erwin

2017-06-01

The baffling diversity of runoff generation processes, alongside our sketchy understanding of how physiographic characteristics control fundamental hydrological functions of water collection, storage, and release, continue to pose major research challenges in catchment hydrology. Here, we propose innovative data-driven diagnostic signatures for overcoming the prevailing status quo in catchment inter-comparison. More specifically, we present dimensionless double mass curves (dDMC) which allow inference of information on runoff generation and the water balance at the seasonal and annual timescales. By separating the vegetation and winter periods, dDMC furthermore provide information on the role of biotic and abiotic controls in seasonal runoff formation. A key aspect we address in this paper is the derivation of dimensionless expressions of fluxes which ensure the comparability of the signatures in space and time. We achieve this by using the limiting factors of a hydrological process as a scaling reference. We show that different references result in different diagnostics. As such we define two kinds of dDMC which allow us to derive seasonal runoff coefficients and to characterize dimensionless streamflow release as a function of the potential renewal rate of the soil storage. We expect these signatures for storage controlled seasonal runoff formation to remain invariant, as long as the ratios of release over supply and supply over storage capacity develop similarly in different catchments. We test the proposed methods by applying them to an operational data set comprising 22 catchments (12-166 km2) from different environments in southern Germany and hydrometeorological data from 4 hydrological years. The diagnostics are used to compare the sites and to reveal the dominant controls on runoff formation. The key findings are that dDMC are meaningful signatures for catchment runoff formation at the seasonal to annual scale and that the type of scaling strongly influences the diagnostic potential of the dDMC. Adding discrimination between growing season and winter period was of fundamental importance and easy to implement by means of a temperature-index model. More specifically, temperature aggregates explain over 70 % of the variability of the seasonal summer runoff coefficients. The results also show that the soil topographic index, i.e. the product of topographic gradient and saturated hydraulic conductivity, is significantly correlated with winter runoff coefficients, whereas the topographic gradient and the hydraulic conductivity alone are not. We conclude that proxies for gradients and resistances should be interpreted as a pair. Lastly, the dDMC concept reveals memory effects between summer and winter runoff regimes that are not relevant in spring between the transition from winter to summer.

Orbital Architectures of Dynamically Complex Exoplanet Systems

NASA Astrophysics Data System (ADS)

Nelson, Benjamin E.

2015-01-01

The most powerful constraints on planet formation will come from characterizing the dynamical state of complex multi-planet systems. Unfortunately, with that complexity comes a number of factors that make analyzing these systems a computationally challenging endeavor: the sheer number of model parameters, a wonky shaped posterior distribution, and hundreds to thousands of time series measurements. We develop a differential evolution Markov chain Monte Carlo (RUN DMC) to tackle these difficult aspects of data analysis. We apply RUN DMC to two classic multi-planet systems from radial velocity surveys, 55 Cancri and GJ 876. For 55 Cancri, we find the inner-most planet "e" must be coplanar to within 40 degrees of the outer planets, otherwise Kozai-like perturbations will cause the planet's orbit to cross the stellar surface. We find the orbits of planets "b" and "c" are apsidally aligned and librating with low to median amplitude (50±610 degrees), but they are not orbiting in a mean-motion resonance. For GJ 876, we can meaningfully constrain the three-dimensional orbital architecture of all the planets based on the radial velocity data alone. By demanding orbital stability, we find the resonant planets have low mutual inclinations (Φ) so they must be roughly coplanar (Φcb = 1.41±0.620.57 degrees and Φbe = 3.87±1.991.86 degrees). The three-dimensional Laplace argument librates with an amplitude of 50.5±7.910.0 degrees, indicating significant past disk migration and ensuring long-term stability. These empirically derived models will provide new challenges for planet formation models and motivate the need for more sophisticated algorithms to analyze exoplanet data.

Establishing a green platform for biodiesel synthesis via strategic utilization of biochar and dimethyl carbonate.

PubMed

Lee, Jechan; Jung, Jong-Min; Oh, Jeong-Ik; Sik Ok, Yong; Kwon, Eilhann E

2017-10-01

To establish a green platform for biodiesel production, this study mainly investigates pseudo-catalytic (non-catalytic) transesterification of olive oil. To this end, biochar from agricultural waste (maize residue) and dimethyl carbonate (DMC) as an acyl acceptor were used for pseudo-catalytic transesterification reaction. Reaction parameters (temperature and molar ratio of DMC to olive oil) were also optimized. The biodiesel yield reached up to 95.4% under the optimal operational conditions (380°C and molar ratio of DMC to olive oil (36:1)). The new sustainable environmentally benign biodiesel production introduced in this study is greener and faster than conventional transesterification reactions. Copyright © 2017 Elsevier Ltd. All rights reserved.

Fixation of carbon dioxide into dimethyl carbonate over ...

EPA Pesticide Factsheets

A titanium-based zeolitic thiophene-benzimidazolate framework has been designed for the direct synthesis of dimethyl carbonate (DMC) from methanol and carbon dioxide. The developed catalyst activates carbon dioxide and delivers over 16% yield of DMC without the use of any dehydrating agent or requirement for azeotropic distillation. Prepared for submission to Nature Scientific reports.

The Career Decision-Making Competence: A New Construct for the Career Realm

ERIC Educational Resources Information Center

Ceschi, Andrea; Costantini, Arianna; Phillips, Susan D.; Sartori, Riccardo

2017-01-01

Purpose: This paper aims to link findings from laboratory-based decision-making research and decision-making competence (DMC) aspects that may be central for career-related decision-making processes. Past research has identified individual differences in rational responses in decision situations, which the authors refer to as DMC. Although there…

Active control of methanol carbonylation selectivity over Au/carbon anode by electrochemical potential.

PubMed

Funakawa, Akiyasu; Yamanaka, Ichiro; Otsuka, Kiyoshi

2005-05-12

Electrochemical oxidative carbonylation of methanol was studied over Au supported carbon anode in CO. The major carbonylation products were dimethyl oxalate (DMO) and dimethyl carbonate (DMC). The minor oxidation products were dimethoxy methane (DMM) and methyl formate (MF) from methanol and CO(2). Influences of various reaction conditions were studied on carbonylation activities and selectivities. The selectivities to DMO and DMC can be controlled by the electrochemical potential. Electrocatalysis of Au/carbon anode was studied by cyclic voltammetry (CV), stoichiometric reactions among Au(3+), methanol, and CO, and UV-vis spectra. The Au/carbon anode was characterized by XRD, SEM, and BE images before and after the carbonylation. These experimental facts strongly suggest that transition of oxidation states of Au affects changing of the carbonylation selectivities to DMO and DMC. Au(0) is the active species for the selective DMO formation by direct electrochemical carbonylation at low potentials (<+1.2 V (Ag/AgCl)). On the other hand, Au(3+) is the active spices for the selective DMC formation by indirect electrochemical carbonylation through Au(3+)/Au(+) redox at high potentials (>+1.3 V).

Is 3-methyl-2-oxazolidinone a suitable solvent for lithium-ion batteries?

NASA Astrophysics Data System (ADS)

Gzara, L.; Chagnes, A.; Carré, B.; Dhahbi, M.; Lemordant, D.

3-Methyl-2-oxazolidinone (MeOx) has been mixed to ethylene carbonate (EC) or dimethyl carbonate (DMC) in presence of lithium tetrafluoroborate (LiBF 4) or lithium hexafluorophosphate (LiPF 6) for use as electrolyte in lithium batteries. The optimized electrolytes in term of conductivity and viscosity are MeOx:EC, x(MeOx) = 0.5 and MeOx:DMC, x(MeOx) = 0.4 in presence of LiBF 4 (1 M) or LiPF 6 (1 M). MeOx:EC electrolytes have a better thermal stability than MeOx:DMC electrolytes but the low wettability of the Celgard separator by MeOx:EC prevents its use in lithium batteries. No lithium insertion-deinsertion occurs when LiPF 6 is used as salt in MeOx-based electrolytes. MeOx:DMC, x(MeOx) = 0.4 + LiBF 4 (1 M) exhibits a good cycling ability at a graphite electrode but all the investigated electrolytes containing MeOx have a low stability in oxidation at a lithium cobalt oxide electrode (Li xCoO 2).

Greater decision-making competence is associated with greater expected-value sensitivity, but not overall risk taking: an examination of concurrent validity.

PubMed

Parker, Andrew M; Weller, Joshua A

2015-01-01

Decision-making competence reflects individual differences in the susceptibility to committing decision-making errors, measured using tasks common from behavioral decision research (e.g., framing effects, under/overconfidence, following decision rules). Prior research demonstrates that those with higher decision-making competence report lower incidence of health-risking and antisocial behaviors, but there has been less focus on intermediate processes that may impact real-world decisions, and, in particular, those implicated by normative models. Here we test the associations between measures of youth decision-making competence (Y-DMC) and one such process, the degree to which individuals make choices consistent with maximizing expected value (EV). Using a task involving hypothetical gambles, we find that greater EV sensitivity is associated with greater Y-DMC. Higher Y-DMC scores are associated with (a) choosing risky options when EV favors those options and (b) avoiding risky options when EV favors a certain option. This relationship is stronger for gambles that involved potential losses. The results suggest that Y-DMC captures decision processes consistent with standard normative evaluations of risky decisions.

Novel application of thermally expanded graphite as the support of catalysts for direct synthesis of DMC from CH3OH and CO2.

PubMed

Bian, J; Xiao, M; Wang, S J; Lu, Y X; Meng, Y Z

2009-06-01

Novel Cu-Ni bimetallic catalysts supported on thermally expanded graphite (TEG) were prepared as an example to show the particular characteristics of TEG as a carbon support material. The structures of TEG and the synthesized Cu-Ni/TEG catalysts were characterized using BET, FTIR, TG, SEM, TEM, XRD and TPR techniques. The catalytic activities of the prepared catalysts were investigated by performing micro-reaction in the direct synthesis of dimethyl carbonate (DMC) from CH3OH and CO2. The experimental results indicated that the prepared Cu-Ni/TEG catalysts exhibited highly catalytic activity. Under the optimal catalytic conditions at 100 degrees C and under 1.2 MPa, the highest conversion of CH3OH of 4.97% and high selectivity of DMC of 89.3% can be achieved. The highly catalytic activity of Cu-Ni/TEG in DMC synthesis can be attributed to the synergetic effects of metal Cu, Ni and Cu-Ni alloy in the activation of CH3OH and CO2 and the particular characteristics of TEG as a carbon support material.

Linking Theoretical Decision-making Mechanisms in the Simon Task with Electrophysiological Data: A Model-based Neuroscience Study in Humans.

PubMed

Servant, Mathieu; White, Corey; Montagnini, Anna; Burle, Borís

2016-10-01

A current challenge for decision-making research is in extending models of simple decisions to more complex and ecological choice situations. Conflict tasks (e.g., Simon, Stroop, Eriksen flanker) have been the focus of much interest, because they provide a decision-making context representative of everyday life experiences. Modeling efforts have led to an elaborated drift diffusion model for conflict tasks (DMC), which implements a superimposition of automatic and controlled decision activations. The DMC has proven to capture the diversity of behavioral conflict effects across various task contexts. This study combined DMC predictions with EEG and EMG measurements to test a set of linking propositions that specify the relationship between theoretical decision-making mechanisms involved in the Simon task and brain activity. Our results are consistent with a representation of the superimposed decision variable in the primary motor cortices. The decision variable was also observed in the EMG activity of response agonist muscles. These findings provide new insight into the neurophysiology of human decision-making. In return, they provide support for the DMC model framework.

From Revolution to Evolution: 21 Years of the IRIS Data Management Facility

NASA Astrophysics Data System (ADS)

Benson, R. B.; Ahern, T. K.; Trabant, C. M.; Casey, R.

2009-12-01

A revolution is defined as a "drastic and far-reaching change in the way of thinking and behaving", and this describes the effect that the IRIS Data Management System (DMS) has had in the framework of seismological research. The IRIS Data Management Center (DMC) prototype began operation at theUniversity of Texas at Austin in 1988 and has evolved to to a fully functioning facility at the University of Washington in Seattle. The focus of this submission is to share an historical timeline of events related to the DMC, a bit of scrap-booking perhaps, centered around the business of waveform data management conducted by IRIS and it's partners. We hope to illustrate how the successful philosophy of sharing unrestricted data, openly collaborating with a global network of networks, and partnering with computer and software industry vendors that have supported our community's academic research, has enabled generations of seismologists to both curate and continually "mine" the ever-growing 45 years of digital data currently stored in the perpetual archive located in Seattle, WA. At the time that the Loma Prieta Earthquake shook and burned San Francisco on October 17, 1989, there were only 3 stations which had dial-up modems enabling what then was considered "fast access" to waveform data delivery from them back to the DMC. This was considered the first test of the DMC, since waveform data were collected and distributed within days of this event. But this was only a foretelling of things to come, since the rates of archiving and distribution have continually grown to a current 1900+ stations and a 17,000+ channel count of real-time data streaming in and out of the DMC daily, totaling 50 Terabytes of data shipped in 2009 alone. We will attempt to summarize the important technological challenges, solutions, and growth of the DMC with the goal of illustrating that "if you build it, they will come", and how this could be useful to other organizations.

Decision Making in Adults with ADHD

ERIC Educational Resources Information Center

Montyla, Timo; Still, Johanna; Gullberg, Stina; Del Missier, Fabio

2012-01-01

Objectives: This study examined decision-making competence in ADHD by using multiple decision tasks with varying demands on analytic versus affective processes. Methods: Adults with ADHD and healthy controls completed two tasks of analytic decision making, as measured by the Adult Decision-Making Competence (A-DMC) battery, and two affective…

Preparation and properties of dough-modeling compound/fly ash/reclaim powder composites

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

Wu, W.L.

A novel composite was prepared with reclaim powder (RP) matrix, dough-modeling compound (DMC) reinforcement and fly ash (FA) filler in this article. The compatibility and crosslinking construction of the FA/RP composites were respectively, studied by the polarizing microscope and IR, the optimal formulation and experimental process were determined by measuring the mechanical properties such as shore A hardness, tensile strength, elongation at break, wear resistance and the thermal stability. The results showed that DMC/FA/RP composites exhibited extremely high mechanical and thermal properties when the mass ratio of the DMC/FA/RP composites was 45/25/100, and the cure condition is at 145 {supmore » o}C for 30 min under 9 MPa.« less

The IRIS Data Management Center: Enabling Access to Observational Time Series Spanning Decades

NASA Astrophysics Data System (ADS)

Ahern, T.; Benson, R.; Trabant, C.

2009-04-01

The Incorporated Research Institutions for Seismology (IRIS) is funded by the National Science Foundation (NSF) to operate the facilities to generate, archive, and distribute seismological data to research communities in the United States and internationally. The IRIS Data Management System (DMS) is responsible for the ingestion, archiving, curation and distribution of these data. The IRIS Data Management Center (DMC) manages data from more than 100 permanent seismic networks, hundreds of temporary seismic deployments as well as data from other geophysical observing networks such as magnetotelluric sensors, ocean bottom sensors, superconducting gravimeters, strainmeters, surface meteorological measurements, and in-situ atmospheric pressure measurements. The IRIS DMC has data from more than 20 different types of sensors. The IRIS DMC manages approximately 100 terabytes of primary observational data. These data are archived in multiple distributed storage systems that insure data availability independent of any single catastrophic failure. Storage systems include both RAID systems of greater than 100 terabytes as well as robotic tape robots of petabyte capacity. IRIS performs routine transcription of the data to new media and storage systems to insure the long-term viability of the scientific data. IRIS adheres to the OAIS Data Preservation Model in most cases. The IRIS data model requires the availability of metadata describing the characteristics and geographic location of sensors before data can be fully archived. IRIS works with the International Federation of Digital Seismographic Networks (FDSN) in the definition and evolution of the metadata. The metadata insures that the data remain useful to both current and future generations of earth scientists. Curation of the metadata and time series is one of the most important activities at the IRIS DMC. Data analysts and an automated quality assurance system monitor the quality of the incoming data. This insures data are of acceptably high quality. The formats and data structures used by the seismological community are esoteric. IRIS and its FDSN partners are developing web services that can transform the data holdings to structures that are more easily used by broader scientific communities. For instance, atmospheric scientists are interested in using global observations of microbarograph data but that community does not understand the methods of applying instrument corrections to the observations. Web processing services under development at IRIS will transform these data in a manner that allows direct use within such analysis tools as MATLAB® already in use by that community. By continuing to develop web-service based methods of data discovery and access, IRIS is enabling broader access to its data holdings. We currently support data discovery using many of the Open Geospatial Consortium (OGC) web mapping services. We are involved in portal technologies to support data discovery and distribution for all data from the EarthScope project. We are working with computer scientists at several universities including the University of Washington as part of a DataNet proposal and we intend to enhance metadata, further develop ontologies, develop a Registry Service to aid in the discovery of data sets and services, and in general improve the semantic interoperability of the data managed at the IRIS DMC. Finally IRIS has been identified as one of four scientific organizations that the External Research Division of Microsoft wants to work with in the development of web services and specifically with the development of a scientific workflow engine. More specific details of current and future developments at the IRIS DMC will be included in this presentation.

Metal chelate process to remove pollutants from fluids

DOEpatents

Chang, Shih-Ger T.

1994-01-01

The present invention relates to improved methods using an organic iron chelate to remove pollutants from fluids, such as flue gas. Specifically, the present invention relates to a process to remove NO.sub.x and optionally SO.sub.2 from a fluid using a metal ion (Fe.sup.2+) chelate wherein the ligand is a dimercapto compound wherein the --SH groups are attached to adjacent carbon atoms (HS--C--C--SH) or (SH--C--CCSH) and contain a polar functional group so that the ligand of DMC chelate is water soluble. Alternatively, the DMC' is covalently attached to a water insoluble substrate such as a polymer or resin, e.g., polystyrene. The chelate is regenerated using electroreduction or a chemical additive. The dimercapto compound bonded to a water insoluble substrate is also useful to lower the concentration or remove hazardous metal ions from an aqueous solution.

Metal chelate process to remove pollutants from fluids

DOEpatents

Chang, S.G.T.

1994-12-06

The present invention relates to improved methods using an organic iron chelate to remove pollutants from fluids, such as flue gas. Specifically, the present invention relates to a process to remove NO[sub x] and optionally SO[sub 2] from a fluid using a metal ion (Fe[sup 2+]) chelate wherein the ligand is a dimercapto compound wherein the --SH groups are attached to adjacent carbon atoms (HS--C--C--SH) or (SH--C--CCSH) and contain a polar functional group so that the ligand of DMC chelate is water soluble. Alternatively, the DMC is covalently attached to a water insoluble substrate such as a polymer or resin, e.g., polystyrene. The chelate is regenerated using electroreduction or a chemical additive. The dimercapto compound bonded to a water insoluble substrate is also useful to lower the concentration or remove hazardous metal ions from an aqueous solution. 26 figures.

Ultra Low-Cost Radar

NASA Astrophysics Data System (ADS)

Davies, P.; da Silva Curiel, A.; Eves, S.; Sweeting, M.; Thompson, A.; Hall, D.

From early 2003, Surrey Satellite Technology Limited (SSTL), together with its partners from Algeria, Nigeria and Turkey, has operated the Disaster Monitoring Constellation (DMC). During this period we have demonstrated the utility of a low-cost satellite system that uses optical sensors and is capable of providing daily imaging globally. For example, DMC data has been used operationally in the relief work in Darfur and following the Asian Tsunami. In addition to the use of the DMC to support disasters, the DMC has also been extensively used by the consortium members in support of national imaging needs and some residual system capacity has been provided to commercial customers. In the same timeframe, EADS Astrium Ltd has developed the technologies needed to implement the low-cost radar satellites of the MicroSAR range of synthetic aperture radar (SAR) satellites. EADS Astrium Ltd and SSTL are now looking to combine their expertises in low cost space technology and extend the capability of the DMC constellation by including a complementary small satellite radar sensor. The product of this activity is a satellite design that strikes an appropriate balance between revisit frequency and resolution. Hence, by comparison with other small satellite SAR concepts, the satellite described in this paper will provide broader area coverage at spatial resolutions in the region of 10 - 15m. Most significantly, perhaps, as a result of the specific cost targets imposed at the beginning of the design process, the satellite can provide this level of performance at a lower cost than other comparable space-based radar systems and significantly lower than larger, more performant, space-based radar systems.

Sufficient Amounts of Functional HOP2/MND1 Complex Promote Interhomolog DNA Repair but Are Dispensable for Intersister DNA Repair during Meiosis in Arabidopsis[W

PubMed Central

Uanschou, Clemens; Ronceret, Arnaud; Von Harder, Mona; De Muyt, Arnaud; Vezon, Daniel; Pereira, Lucie; Chelysheva, Liudmila; Kobayashi, Wataru; Kurumizaka, Hitoshi; Schlögelhofer, Peter; Grelon, Mathilde

2013-01-01

During meiosis, homologous recombination (HR) is essential to repair programmed DNA double-strand breaks (DSBs), and a dedicated protein machinery ensures that the homologous chromosome is favored over the nearby sister chromatid as a repair template. The HOMOLOGOUS-PAIRING PROTEIN2/MEIOTIC NUCLEAR DIVISION PROTEIN1 (HOP2/MND1) protein complex has been identified as a crucial factor of meiotic HR in Arabidopsis thaliana, since loss of either MND1 or HOP2 results in failure of DNA repair. We isolated two mutant alleles of HOP2 (hop2-2 and hop2-3) that retained the capacity to repair meiotic DSBs via the sister chromatid but failed to use the homologous chromosome. We show that in these alleles, the recombinases RADIATION SENSITIVE51 (RAD51) and DISRUPTED MEIOTIC cDNA1 (DMC1) are loaded, but only the intersister DNA repair pathway is activated. The hop2-2 phenotype is correlated with a decrease in HOP2/MND1 complex abundance. In hop2-3, a truncated HOP2 protein is produced that retains its ability to bind to DMC1 and DNA but forms less stable complexes with MND1 and fails to efficiently stimulate DMC1-driven D-loop formation. Genetic analyses demonstrated that in the absence of DMC1, HOP2/MND1 is dispensable for RAD51-mediated intersister DNA repair, while in the presence of DMC1, a minimal amount of functional HOP2/MND1 is essential to drive intersister DNA repair. PMID:24363313

Relationship between dry matter content at harvest and maturity index and post-harvest quality of "Fuji" apples

USDA-ARS?s Scientific Manuscript database

Two experiments were carried out to evaluate the relationship between dry matter content (DMC) and maturity index of ‘Fuji’ apple fruit sports (‘Mishima’, ‘Fuji Select’ and ‘Fuji Suprema’) during the final stage of fruit growth, and the relationship between DMC at harvest and the post-harvest fruit ...

Methylation of Brazilein on Secang (Caesalpinia sappan Linn) Wood Extract for Maintain Color Stability to the Changes of pH

NASA Astrophysics Data System (ADS)

Ulma, Zeni; Rahayuningsih, Edia; Dwi Wahyuningsih, Tutik

2018-01-01

The stability of natural dyes to the changes of pH is really necessary when the natural dyes are applied either on fabric or food. This research aimed to increase the stability of brazilein, a compound contained within the secang wood extract, to the changes of pH. The methylation process was done by reacting Dimethyl Carbonate (DMC) with the brazilein on the secang wood extract. DMC acts as a substance that substitute hydroxyl group on brazilein. The methylation reaction of brazilein on secang wood extract was operated on a three-necked round-bottomed flask fitted with mercury-sealed stirrer and reflux condenser under 80°C temperature and 250 rpm stirring speed. There were two variables observed in this research; the DMC amount ratio to the amount of secang wood extract and the time of the methylation process. The research showed that at the 1:10 the DMC amount ratio to the amount of wood extract and 8 hours of the methylation process give the better stability of color of the secang wood extract than the variation of the other variables.

Investigation on the gaseous and particulate emissions of a compression ignition engine fueled with diesel-dimethyl carbonate blends.

PubMed

Cheung, C S; Zhu, Ruijun; Huang, Zuohua

2011-01-01

The effect of dimethyl carbonate (DMC) on the gaseous and particulate emissions of a diesel engine was investigated using Euro V diesel fuel blended with different proportions of DMC. Combustion analysis shows that, with the blended fuel, the ignition delay and the heat release rate in the premixed combustion phase increase, while the total combustion duration and the fuel consumed in the diffusion combustion phase decrease. Compared with diesel fuel, with an increase of DMC in the blended fuel, the brake thermal efficiency is slightly improved but the brake specific fuel consumption increases. On the emission side, CO increases significantly at low engine load but decreases at high engine load while HC decreases slightly. NO(x) reduces slightly but the reduction is not statistically significant, while NO(2) increases slightly. Particulate mass and number concentrations decrease upon using the blended fuel while the geometric mean diameter of the particles shifts towards smaller size. Overall speaking, diesel-DMC blends lead to significant improvement in particulate emissions while the impact on CO, HC and NO(x) emissions is small. Copyright © 2010 Elsevier B.V. All rights reserved.

Natural derivatives of curcumin attenuate the Wnt/{beta}-catenin pathway through down-regulation of the transcriptional coactivator p300

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

Ryu, Min-Jung; Cho, Munju; Song, Jie-Young

2008-12-26

Curcumin, a component of turmeric (Curcuma longa), has been reported to suppress {beta}-catenin response transcription (CRT), which is aberrantly activated in colorectal cancer. However, the effects of its natural analogs (demethoxycurcumin [DMC] and bisdemethoxycurcumin [BDMC]) and metabolite (tetrahydrocurcumin [THC]) on the Wnt/{beta}-catenin pathway have not been investigated. Here, we show that DMC and BDMC suppressed CRT that was activated by Wnt3a conditioned-medium (Wnt3a-CM) without altering the level of intracellular {beta}-catenin, and inhibited the growth of various colon cancer cells, with comparable potency to curcumin. Additionally, DMC and BDMC down-regulated p300, which is a positive regulator of the Wnt/{beta}-catenin pathway. Notably,more » THC also inhibited CRT and cell proliferation, but to a much lesser degree than curcumin, DMC, or BDMC, indicating that the conjugated bonds in the central seven-carbon chain of curcuminoids are essential for the inhibition of Wnt/{beta}-catenin pathway and the anti-proliferative activity of curcuminoids. Thus, our findings suggest that curcumin derivatives inhibit the Wnt/{beta}-catenin pathway by decreasing the amount of the transcriptional coactivator p300.« less

Study of curcumin on microvasculature characteristic in diabetic rat's liver as revealed by vascular corrosion cast/scanning electron microscope (SEM) technique.

PubMed

Khimmaktong, Wipapan; Petpiboolthai, Hattaya; Panyarachun, Busaba; Anupunpisit, Vipavee

2012-05-01

To investigate the effect of curcumin on the structural change ofmicrovasculature in STZ-induced diabetic rat' liver. Diabetic rats were induced by streptozotocin (60 mg/kg BW). Male rats were divided into thre groups, control (C), diabetic (DM) and diabetic rats treated with curcumin (DMC) (200 mg/kg BW). After 8 weeks o experiments, blood vessels of rat's liver were studied under conventional light microscope (LM) and vascular corrosion cas technique with scanning electron microscope (SEM). LM observation demonstrated that there were pathology and destruction of liver tissues and microvasculature in diabetic animals. The sinusoids around central veins were dilated and filled with red blood cells. There was an accumulation of lipid droplets in the cytoplasm of hepatocytes and hepatocyte nuclei showed pathological sign of pyknosis. Moreover, the inflammation change of liver tissues revealed the infiltration of lymphocytes and increasing of collagen deposition in the area of portal triad. In curcumin-treated rats, the distinguished recovery of liver tissues showed regained normal pattern of central veins, sinusoids, hepatocytes and portal triad, when compared with liver tissues of control group. By using vascular corrosion casting with SEM, the liver blood vessels of DM group revealed higher and expanded sizes, compared with control group; proximal parts of portal veins (C = 577.75 +/- 126.23, DM = 892 +/- 35.79, DMC = 469.5 +/- 8553 microm), distal parts of portal veins (C = 76.72 +/- 1.48, DM = 200 +/- 31.05, DMC = 76.38 +/- 2.98 microm) and venules (C = 27.03 +/- 0.55, DM = 45.15 +/- 5.03, DMC = 28.38 +/- 3.67 microm) and corresponding to increased blood volumes compared with control group; proximal parts of portal veins (C = 20.8 +/- 1.28, DM = 62.2 +/- 3.39, DMC = 14.9 +/- 0.67 microm3), distal parts of portal veins (C = 0.46 +/- 0.03, DM = 3.81 +/- 0.18, DMC = 0.41 +/- 0.05 microm3) and venules (C = 0.05 +/- 0.05, DM = 0.24 +/- 0.013, DMC = 0.05 +/- 0.05 microm3) respectively. Fascinatingly, liver microvasculature in curcumin treated group developed into regenerate and repair into healthy and normal characteristics. Efficiency of curcumin treatment beneficially repaired and regenerated liver tissues of diabetic groups and also redeveloped the liver's microvascular complications. These results optimistically demonstrated the potential use of curcumin as a novel therapeutic agent in liver pathology of diabetic rats.

When psychiatry and bioethics disagree about patient decision making capacity (DMC)

PubMed Central

Schneider, P L; Bramstedt, K A

2006-01-01

The terms “competency” and “decision making capacity” (DMC) are often used interchangeably in the medical setting. Although competency is a legal determination made by judges, “competency” assessments are frequently requested of psychiatrists who are called to consult on hospitalised patients who refuse medical treatment. In these situations, the bioethicist is called to consult frequently as well, sometimes as a second opinion or “tie breaker”. The psychiatric determination of competence, while a clinical phenomenon, is based primarily in legalism and can be quite different from the bioethics approach. This discrepancy highlights the difficulties that arise when a patient is found to be “competent” by psychiatry but lacking in DMC by bioethics. Using a case, this dilemma is explored and guidance for reconciling the opinions of two distinct clinical specialties is offered. PMID:16446413

Electrolytes for Li-Ion Cells in Low Temperature Applications

NASA Technical Reports Server (NTRS)

Smart, M. C.; Ratnakumar, B. V.; Surampudi, S.

2000-01-01

Prototype AA-size lithium-ion cells have been demonstrated to operate effectively at temperatures as low as -30 to -40 C. These improvements in low temperature cell performance have been realized by the incorporation of ethylene carbonate-based electrolytes which possess low melting, low viscosity cosolvents, such as methyl acetate, ethyl acetate, gamma-butyrolactone, and ethyl methyl carbonate. The cells containing a 0.75M LiPF6 EC+DEC+DMC+EMC (1:1:1:1) electrolyte displayed the best performance at -30 C (> 90% of the room temperature capacity at approximately C/15 rate), whereas, at -40 C the cells with the 0.75M LiPF6 EC+DEC+DMC+MA (1:1:1:1) and 0.75M LiPF6 EC+DEC+DMC+EA (1:1:1:1) electrolytes showed superior performance.

Secure Autonomous Automated Scheduling (SAAS). Rev. 1.1

NASA Technical Reports Server (NTRS)

Walke, Jon G.; Dikeman, Larry; Sage, Stephen P.; Miller, Eric M.

2010-01-01

This report describes network-centric operations, where a virtual mission operations center autonomously receives sensor triggers, and schedules space and ground assets using Internet-based technologies and service-oriented architectures. For proof-of-concept purposes, sensor triggers are received from the United States Geological Survey (USGS) to determine targets for space-based sensors. The Surrey Satellite Technology Limited (SSTL) Disaster Monitoring Constellation satellite, the UK-DMC, is used as the space-based sensor. The UK-DMC's availability is determined via machine-to-machine communications using SSTL's mission planning system. Access to/from the UK-DMC for tasking and sensor data is via SSTL's and Universal Space Network's (USN) ground assets. The availability and scheduling of USN's assets can also be performed autonomously via machine-to-machine communications. All communication, both on the ground and between ground and space, uses open Internet standards

Selectivity control of carbonylation of methanol to dimethyl oxalate and dimethyl carbonate over gold anode by electrochemical potential.

PubMed

Funakawa, Akiyasu; Yamanaka, Ichiro; Takenaka, Sakae; Otsuka, Kiyoshi

2004-05-05

New and unique electrocatalysis of gold for the carbonylation of methanol to dimethyl oxalate (DMO) and dimethyl carbonate (DMC) was found. The selectivity to DMO and DMC could be controlled over gold anode by electrochemical potential, as you like. Drastic changes of gold electrocatalysis was due to changes of the oxidation state of gold, Au0 or Au3+.

Outcomes of dual mobility cups in a young Middle Eastern population and its influence on life style.

PubMed

Assi, Chahine; El-Najjar, Elie; Samaha, Camille; Yammine, Kaissar

2017-03-01

Dual mobility cups (DMC) in total hip arthroplasty (THA) are becoming popular among orthopaedic surgeons. Substantial benefit of their use has been reported among high risk patients, particularly in reducing post-operative hip instability (dislocation). Many reports stated some concern when implanted in young and active people where complications such as polyethylene wear and mechanical loosening could potentially be higher. This Middle Eastern study analyses a retrospective series of THA for any aetiology other than infection, using DMC for the acetabular component in 75 patients (85 implants) less than 70 years old. No instability, intra-prosthetic dislocation or mechanical failure was reported during a mean follow-up of five years. The only major complication was a post-operative infection. The mean post- operative modified Harris hip score was 97.1 out of 100. All patients resumed their daily activities and all religious practicing patients were able to accomplish their prayer positions without pain. DMC is found to be an interesting option in reducing dislocation events in young patients. Those excellent short-term results would encourage surgeons to use DMC in an active and highly demanding population. Further research is necessary to confirm maintenance of such results at long term follow-up.

SU-G-TeP1-06: Fast GPU Framework for Four-Dimensional Monte Carlo in Adaptive Intensity Modulated Proton Therapy (IMPT) for Mobile Tumors

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

Botas, P; Heidelberg University, Heidelberg; Grassberger, C

Purpose: To demonstrate the feasibility of fast Monte Carlo (MC) treatment planning and verification using four-dimensional CT (4DCT) for adaptive IMPT for lung cancer patients. Methods: A validated GPU MC code, gPMC, has been linked to the patient database at our institution and employed to compute the dose-influence matrices (Dij) on the planning CT (pCT). The pCT is an average of the respiratory motion of the patient. The Dijs and patient structures were fed to the optimizer to calculate a treatment plan. To validate the plan against motion, a 4D dose distribution averaged over the possible starting phases is calculatedmore » using the 4DCT and a model of the time structure of the delivered spot map. The dose is accumulated using vector maps created by a GPU-accelerated deformable image registration program (DIR) from each phase of the 4DCT to the reference phase using the B-spline method. Calculation of the Dij matrices and the DIR are performed on a cluster, with each field and vector map calculated in parallel. Results: The Dij production takes ∼3.5s per beamlet for 10e6 protons, depending on the energy and the CT size. Generating a plan with 4D simulation of 1000 spots in 4 fields takes approximately 1h. To test the framework, IMPT plans for 10 lung cancer patients were generated for validation. Differences between the planned and the delivered dose of 19% in dose to some organs at risk and 1.4/21.1% in target mean dose/homogeneity with respect to the plan were observed, suggesting potential for improvement if adaptation is considered. Conclusion: A fast MC treatment planning framework has been developed that allows reliable plan design and verification for mobile targets and adaptation of treatment plans. This will significantly impact treatments for lung tumors, as 4D-MC dose calculations can now become part of planning strategies.« less

Tactical Operations Analysis Support Facility.

DTIC Science & Technology

1981-05-01

Punch/Reader 2 DMC-11AR DDCMP Micro Processor 2 DMC-11DA Network Link Line Unit 2 DL-11E Async Serial Line Interface 4 Intel IN-1670 448K Words MOS Memory...86 5.3 VIRTUAL PROCESSORS - VAX-11/750 ........................... 89 5.4 A RELATIONAL DATA MANAGEMENT SYSTEM - ORACLE...Central Processing Unit (CPU) is a 16 bit processor for high-speed, real time applications, and for large multi-user, multi- task, time shared

Optimization of physicochemical characteristics of a lithium anode interface for high-efficiency cycling: an effect of electrolyte temperature

NASA Astrophysics Data System (ADS)

Ishikawa, Masashi; Tasaka, Yuko; Yoshimoto, Nobuko; Morita, Masayuki

Precycling of lithium (Li) metal on a nickel substrate at a low-temperature (-20°C) in propylene carbonate (PC) mixed with dimethyl carbonate (DMC) and Li hexafluorophosphate (LiPF 6) (LiPF 6-PC/DMC) enhanced Li cycleability in the subsequent cycles at a room temperature (25°C). In LiPF 6-PC/DMC, not only the low-temperature precycling in the initial 10 cycles was effective in the improvement of Li cycle life but also the first low-temperature Li deposition followed by room temperature cycling enhanced the Li cycle life. Such a precycling effect was observed with various current densities at the initial Li deposition and the subsequent cycling. When the current density of the cycling was high, improved cycling efficiency was observed and the efficiency of the Li electrode undergoing the precycling was close to that at a constant temperature of -20°C.

Blasting, graphical interfaces and Unix

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

Knudsen, S.; Preece, D.S.

1993-11-01

A discrete element computer program, DMC (Distinct Motion Code) was developed to simulate blast-induced rock motion. To simplify the complex task of entering material and explosive design parameters as well as bench configuration, a full-featured graphical interface has been developed. DMC is currently executed on both Sun SPARCstation 2 and Sun SPARCstation 10 platforms and routinely used to model bench and crater blasting problems. This paper will document the design and development of the full-featured interface to DMC. The development of the interface will be tracked through the various stages, highlighting the adjustments made to allow the necessary parameters tomore » be entered in terms and units that field blasters understand. The paper also discusses a novel way of entering non-integer numbers and the techniques necessary to display blasting parameters in an understandable visual manner. A video presentation will demonstrate the graphics interface and explains its use.« less

Blasting, graphical interfaces and Unix

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

Knudsen, S.; Preece, D.S.

1994-12-31

A discrete element computer program, DMC (Distinct Motion Code) was developed to simulate blast-induced rock motion. To simplify the complex task of entering material and explosive design parameters as well as bench configuration, a full-featured graphical interface has been developed. DMC is currently executed on both Sun SPARCstation 2 and Sun SPARCstation 10 platforms and routinely used to model bench and crater blasting problems. This paper will document the design and development of the full-featured interface to DMC. The development of the interface will be tracked through the various stages, highlighting the adjustments made to allow the necessary parameters tomore » be entered in terms and units that field blasters understand. The paper also discusses a novel way of entering non-integer numbers and the techniques necessary to display blasting parameters in an understandable visual manner. A video presentation will demonstrate the graphics interface and explains its use.« less

[Study on three kinds of gasoline oxygenates-induced DNA damage in mice fibroblasts].

PubMed

Song, Chonglin; Zhang, Zhifu; Chen, Xue; Zhang, Yanfeng; Wang, Chunhua; Liu, Keming

2002-10-01

To study DNA damage of three kinds of gasoline oxygenates. Single cell gel electrophoresis assay(Comet assay) was used to detect the damage effects of three gasoline oxygenates[methyl tertiary butyl ether(MTBE), ethanol anhydrous(EA) and dimethyl carbonate(DMC)] on DNA in L-929 mice fibroblasts. In certain concentation(37.500-150.000 mg/ml), MTBE could directly cause DNA damage of L-929 mice fibroblasts. There was obvious dose-effect relationship, i.e. when the concentration of MTBE was increased from 9.375 to 150.000 mg/ml, the comet rate also increased from 4% to 85%, and the length of comet tail changed correspondingly. The results of EA and DMC were negative. Under the condition of this experiment(150.000 mg/ml), MTBE could directly cause DNA damage while the effect of EA and DMC on DNA damage was not found.

Virtual Mission Operations of Remote Sensors With Rapid Access To and From Space

NASA Technical Reports Server (NTRS)

Ivancic, William D.; Stewart, Dave; Walke, Jon; Dikeman, Larry; Sage, Steven; Miller, Eric; Northam, James; Jackson, Chris; Taylor, John; Lynch, Scott;

Economy of Standards: European Association of Urology Guideline Changes Influence Treatment Costs in Stage I Testicular Cancer Patients.

PubMed

John, Axel; Baumgart, André; Worst, Thomas; Heinzelbecker, Julia

2018-01-01

The study aimed to calculate direct medical costs (DMC) during the first year of diagnosis and to evaluate the impact of guideline changes on treatment costs in clinical stage (CS) I testicular germ cell tumor (TGCT) patients in a German healthcare system. Healthcare expenditures as DMC during the first year of diagnosis for 307 TGCT patients in CS I treated at our institution from 1987 to 2013 were calculated from the statutory health insurance perspective using patient level data. Three periods were defined referring to the first European Association of Urology (EAU) guideline in 2001 as well as to subsequent major guideline changes in 2005 and 2010. Data source for cost calculations were the German Diagnosis Related Groups system for inpatient stays (version 2014) and the German system for reimbursement of outpatient care (EBM - Einheitlicher Bewertungsmaßstab, edition 2014). During our 25 years of study period, mean DMC in the first year after diagnosis for the entire cohort of TGCT patients in CS I almost halved from EUR 13.000 to EUR 6.900 (p < 0.001). From 1987 to 2001, DMC for CS I seminomatous germ cell tumor (SGCT) patients were EUR 13.790 ± 4.700. From 2002 to 2010, mean costs were EUR 10.900 ± 5.990, and from 2011 to 2013, mean costs were EUR 5.190 ± 3.700. For CS I non-seminomatous germ cell tumor (NSGCT) patients, from 1987 to 2001, mean DMC were EUR 11.650 ± 5.690. From 2002 to 2010, mean costs were EUR 11.230 ± 5.990, and from 2011 to 2013, mean costs were EUR 11.170 ± 7.390. Follow-up examinations became less frequent over time, which caused a significant cost reduction for NSGCT (p = 0.042) while costs remained stable for SGCT. When adding costs of relapse treatment, active surveillance (AS) was the most cost-effective adjuvant treatment option in CS I NSGCT whereas one course carboplatin or AS caused similar expenditures in SGCT patients. The introduction of the EAU guidelines in 2001 caused a decrease in DMC in CS I seminoma patients. This cost reduction mainly took place due to the declining importance of radiation therapy. No substantial changes were seen in patients with CS I NSGCT. Costs for follow-up care also diminished, but to a lesser degree. Even when considering expenditures for relapse treatment, AS remained cost-effective in CS I TCGT patients. Our data show that evidence-based medicine in TGCT can reduce DMC in the first year after diagnosis. © 2018 S. Karger AG, Basel.

Independent academic Data Monitoring Committees for clinical trials in cardiovascular and cardiometabolic diseases.

PubMed

Filippatos, Gerasimos S; de Graeff, Pieter; Bax, Jeroen J; Borg, John-Joseph; Cleland, John G F; Dargie, Henry J; Flather, Marcus; Ford, Ian; Friede, Tim; Greenberg, Barry; Henon-Goburdhun, Cécile; Holcomb, Richard; Horst, Bradley; Lekakis, John; Mueller-Velten, Guenther; Papavassiliou, Athanasios G; Prasad, Krishna; Rosano, Giuseppe M C; Severin, Thomas; Sherman, Warren; Stough, Wendy Gattis; Swedberg, Karl; Tavazzi, Luigi; Tousoulis, Dimitris; Vardas, Panagiotis; Ruschitzka, Frank; Anker, Stefan D

2017-04-01

Data Monitoring Committees (DMCs) play a crucial role in the conducting of clinical trials to ensure the safety of study participants and to maintain a trial's scientific integrity. Generally accepted standards exist for DMC composition and operational conduct. However, some relevant issues are not specifically addressed in current guidance documents, resulting in uncertainties regarding optimal approaches for communication between the DMC, steering committee, and sponsors, release of information, and liability protection for DMC members. The Heart Failure Association (HFA) of the European Society of Cardiology (ESC), in collaboration with the Clinical Trials Unit of the European Heart Agency (EHA) of the ESC convened a meeting of international experts in DMCs for cardiovascular and cardiometabolic clinical trials to identify specific issues and develop steps to resolve challenges faced by DMCs.The main recommendations from the meeting relate to methodological consistency, independence, managing conflicts of interest, liability protection, and training of future DMC members. This paper summarizes the key outcomes from this expert meeting, and describes the core set of activities that might be further developed and ultimately implemented by the ESC, HFA, and other interested ESC constituent bodies. The HFA will continue to work with stakeholders in cardiovascular and cardiometabolic clinical research to promote these goals. © 2017 The Authors. European Journal of Heart Failure © 2017 European Society of Cardiology.

Statistical method evaluation for differentially methylated CpGs in base resolution next-generation DNA sequencing data.

PubMed

Zhang, Yun; Baheti, Saurabh; Sun, Zhifu

2018-05-01

High-throughput bisulfite methylation sequencing such as reduced representation bisulfite sequencing (RRBS), Agilent SureSelect Human Methyl-Seq (Methyl-seq) or whole-genome bisulfite sequencing is commonly used for base resolution methylome research. These data are represented either by the ratio of methylated cytosine versus total coverage at a CpG site or numbers of methylated and unmethylated cytosines. Multiple statistical methods can be used to detect differentially methylated CpGs (DMCs) between conditions, and these methods are often the base for the next step of differentially methylated region identification. The ratio data have a flexibility of fitting to many linear models, but the raw count data take consideration of coverage information. There is an array of options in each datatype for DMC detection; however, it is not clear which is an optimal statistical method. In this study, we systematically evaluated four statistic methods on methylation ratio data and four methods on count-based data and compared their performances with regard to type I error control, sensitivity and specificity of DMC detection and computational resource demands using real RRBS data along with simulation. Our results show that the ratio-based tests are generally more conservative (less sensitive) than the count-based tests. However, some count-based methods have high false-positive rates and should be avoided. The beta-binomial model gives a good balance between sensitivity and specificity and is preferred method. Selection of methods in different settings, signal versus noise and sample size estimation are also discussed.

Experience with Delay-Tolerant Networking from Orbit

NASA Technical Reports Server (NTRS)

Ivancic, W.; Eddy, W. M.; Stewart, D.; Wood, L.; Northam, J.; Jackson, C.

2010-01-01

We describe the first use from space of the Bundle Protocol for Delay-Tolerant Networking (DTN) and lessons learned from experiments made and experience gained with this protocol. The Disaster Monitoring Constellation (DMC), constructed by Surrey Satellite Technology Ltd (SSTL), is a multiple-satellite Earth-imaging low-Earth-orbit sensor network in which recorded image swaths are stored onboard each satellite and later downloaded from the satellite payloads to a ground station. Store-and-forward of images with capture and later download gives each satellite the characteristics of a node in a disruption-tolerant network. Originally developed for the Interplanetary Internet, DTNs are now under investigation in an Internet Research Task Force (IRTF) DTN research group (RG), which has developed a bundle architecture and protocol. The DMC is technically advanced in its adoption of the Internet Protocol (IP) for its imaging payloads and for satellite command and control, based around reuse of commercial networking and link protocols. These satellites use of IP has enabled earlier experiments with the Cisco router in Low Earth Orbit (CLEO) onboard the constellation s UK-DMC satellite. Earth images are downloaded from the satellites using a custom IP-based high-speed transfer protocol developed by SSTL, Saratoga, which tolerates unusual link environments. Saratoga has been documented in the Internet Engineering Task Force (IETF) for wider adoption. We experiment with the use of DTNRG bundle concepts onboard the UK-DMC satellite, by examining how Saratoga can be used as a DTN convergence layer to carry the DTNRG Bundle Protocol, so that sensor images can be delivered to ground stations and beyond as bundles. Our practical experience with the first successful use of the DTNRG Bundle Protocol in a space environment gives us insights into the design of the Bundle Protocol and enables us to identify issues that must be addressed before wider deployment of the Bundle Protocol. Published in 2010 by John Wiley & Sons, Ltd. KEY WORDS: Internet; UK-DMC; satellite; Delay-Tolerant Networking (DTN); Bundle Protocol

Advancements in Data Access at the IRIS Data Management Center to Broaden Data Use

NASA Astrophysics Data System (ADS)

Benson, R. B.; Trabant, C. M.; Ahern, T. K.

2013-12-01

The IRIS Data Management Center (DMC) has been serving digital seismic data for more than 20 years and has offered a variety of access mechanisms that have stood the test of time. However, beginning in 2010, and in response to multiple needs being requested from the IRIS DMC, we have developed web service interfaces to access our primary data repository. These new interfaces have rapidly grown in popularity. In 2013, the third full year of their operation, these services were responsible for half of all the data shipped from the DMC. In the same time period, the amount of data shipped from the other data access mechanisms has also increased. This non-linear growth of data shipments reflects the increased data usage by the research community. We believe that our new web service interfaces are well suited to fit future data access needs and signify a significant evolution in integrating different scientific data sets. Based on standardized web technologies, support for writing access software is ubiquitous. As fundamentally programmatic interfaces, the services are well suited for integration into data processing systems, in particular large-scale data processing systems. Their programmatic nature also makes then well suited for use with brokering systems where, for example, data from multiple disciplines can be integrated. In addition to providing access to raw data, the DMC created web services that apply simple, on-the-fly processing and format conversion. Processing the data (e.g. converting to Earth units) and formatting the result into something generally usable (e.g. ASCII) removes important barriers for users working in other disciplines. The end result is that we are shipping a much larger amount of data in a manner more directly usable by users. Many of these principles will be applied to the DMC's future work in the NSF's EarthCube Web Service Building Blocks project.

The local environment of Cu+ in Cu-Y zeolite and its relationship to the synthesis of dimethyl carbonate.

PubMed

Drake, Ian J; Zhang, Yihua; Briggs, Daniel; Lim, Bomyi; Chau, Tanguy; Bell, Alexis T

2006-06-22

Cu-exchanged Y zeolite was investigated in order to determine the location of the copper cations relative to the zeolite framework and to determine which Cu cations are active for the oxidative carbonylation of methanol to dimethyl carbonate (DMC). Cu-Y zeolite was prepared by vapor-phase exchange of H-Y with CuCl. The oxidation state, local coordination, and bond distances of Al and Cu were determined using Al K-edge and Cu K-edge X-ray absorption spectroscopy (XAS). Complimentary information was obtained by H2 temperature-programmed reduction and by in-situ infrared spectroscopy. Cu-Y has a Cu/Al ratio of unity and very little occluded CuCl. The average Al-O and Al-Cu bond distances are 1.67 angstroms and 2.79 angstroms, respectively, and the average Cu-O and Cu-Si(Al) bond distances are 1.99 angstroms and 3.13 angstroms, respectively. All of the Cu exchanged is present as Cu+ in sites I', II, and III'. Cu-Y is active for the oxidative carbonylation of methanol, and at low reactant contact time produces DMC as the primary product. With increasing reactant contact time, DMC formation decreases in preference to the formation of dimethoxy methane (DMM) and methylformate (MF). The formation of DMM and MF is attributed to the hydrogenation of DMC and the hydrogenolysis of DMM, respectively. Observation of the catalyst under reaction conditions reveals that most of the copper cations remain as Cu+, but some oxidation of Cu+ to Cu2+ does occur. It is also concluded that only those copper cations present in site II and III' positions are accessible to the reactants, and hence are catalytically active. The dominant adsorbed species on the surface are methoxy groups, and adsorbed CO is present as a minority species. The relationship of these observations to the kinetics of DMC synthesis is discussed.

Effects of Type 2 Diabetes Mellitus in Patients on Treatment With Glibenclamide and Metformin on Carvedilol Enantiomers Metabolism.

PubMed

Nardotto, Glauco H B; Coelho, Eduardo B; Paiva, Carlos E; Lanchote, Vera L

2017-06-01

Carvedilol is available in clinical practice as a racemate in which (S)-(-)-carvedilol is a β- and α 1 -adrenergic antagonist and (R)-(+)-carvedilol is only an α 1 -adrenergic antagonist. Carvedilol is mainly metabolized by glucuronidation, by CYP2D6 to hydroxyphenylcarvedilol (OHC), and by CYP2C9 to O-desmethylcarvedilol (DMC). This study evaluated the pharmacokinetics of carvedilol enantiomers and their metabolites OHC and DMC in healthy volunteers (n = 13) and in type 2 diabetes mellitus patients with good glycemic control (n = 13). The healthy subjects were enrolled to receive either a 25-mg oral single dose of carvedilol alone (no DDI) or carvedilol simultaneously with 5 mg glibenclamide and 500 mg metformin (DDI), whereas type 2 diabetes mellitus patients who were on long-term treatment with glibenclamide (5 mg/8 h) and metformin (500 mg/8 h) were enrolled to receive only a single oral dose of 25 mg carvedilol. The plasma concentrations of the (R)-(+)-carvedilol, (R)-(+)-DMC, and (R)-(+)-OHC were higher than those of (S)-(-)-carvedilol, (S)-(-)-DMC, and (S)-(-)-OHC in all investigated groups. The pharmacokinetics of the carvedilol enantiomers did not differ between the groups. However, the AUC values of the DMC enantiomers were lower in the type 2 diabetes mellitus patients than in the healthy volunteers (DDI and no DDI) [(R)-(+), 6.9, 10.4, 11.9 ng·h/mL; and (S)-(-), 2.4, 4.3, 4.0 ng·h/mL, respectively]. In contrast, the AUC values of the OHC enantiomers were higher in the type 2 diabetes mellitus patients [(R)-(+), 13.9, 6.6, 4.9 ng·h/mL; and (S)-(-), 7.2, 1.5, 1.5 ng·h/mL], which explains the fact that the carvedilol pharmacokinetics was unchanged. © 2017, The American College of Clinical Pharmacology.

Effects of ammonia load on glucose metabolism by isolated ovine duodenal mucosa.

PubMed

Regmi, P R; Dixon, W T; Oba, M

2008-09-01

To determine the effects of ammonia load on glucose metabolism in ruminant small intestinal tissues, duodenal mucosal cells (DMC) were isolated from growing female sheep (n = 10; 46. 0 +/- 0. 8 kg of BW) fed diets differing in CP content: high (19. 4%) vs. low (13. 1%). Ammonia concentration in the duodenal digesta fluid was greater for sheep fed a high CP diet compared with those fed a low CP diet (16. 4 +/- 1. 0 vs. 9. 1 +/- 1. 8 mM). The isolated primary mucosal cells were incubated for 90 min with [2-(13)C] glucose (3 mM) and ammonium chloride (0, 0. 1, 1, 5, 10, 20, or 50 mM) in Krebs-Ringer HEPES buffer. It was hypothesized that DMC would increase glucose carbon utilization for the synthesis of nonessential AA when the ammonia concentration in the incubation media increased. However, utilization of glucose carbon for alanine synthesis decreased linearly (P = 0. 03) as the ammonia concentration in the incubation media increased. Furthermore, glucose disappearance and utilization of glucose carbon for aspartate synthesis were not affected (P > 0. 47) by the ammonia concentration. Contrarily, in vitro glucose disappearance was greater (P = 0. 03) for DMC isolated from sheep fed a low CP diet vs. a high CP diet [14. 6 +/- 1. 6 vs. 8. 6 +/- 1. 3 nmol.(10(6) cells)(-1).(90 min) (-1)], and hexokinase activity was greater (P = 0. 01) in the mucosa of sheep fed a low CP diet compared with a high CP diet (1. 22 +/- 0. 05 vs. 1. 04 +/- 0. 02 mUnit/mg of protein). These observations indicate that ammonia load does not affect the extent of glucose utilization by DMC, and that glucose carbon may not play a significant role for the synthesis of alanine, aspartate, or glutamate when DMC are exposed to increased concentrations of ammonia.

Results from Preliminary Checks on AmBe Neutron Source Number 71

DTIC Science & Technology

2011-02-01

radiation and additional lead shielding was used to shield against gamma radiation emissions. Electronic dosimeters , the MGP DMC2000GN and Thermo EPD...DMC2000GN (S/N: 007395) and EPD-N2 (S/N: 07106323) electronic dosimeters were employed as these both are able to measure and record gamma and neutron...the AN/VDR-2 gamma radiation meter and Meridian Model 5085 neutron meter to confirm this and electronic dosimeters would be worn by personnel to

ASC Addresses Unit Commanders’ Concerns through LBE and Reset Programs

DTIC Science & Technology

2008-09-01

Distribution Management Center (DMC). The DMC, based at ASC Headquarters on Rock Island Arsenal, Ilinois, has become the single ASC integrator for LBE and field-level reset in support of ARFORGEN. The reset of units returning from OEF/OIF consists of a series of actions to restore the units to a desired level of combat capability commensurate with future mission requirements. These actions include the repair of equipment, replacement of equipment lost during operations, and recapitalization of equipment where feasible and

Relocation of the Deep Space Network Maintenance Center

NASA Technical Reports Server (NTRS)

Beutler, K. F.

1981-01-01

The Jet Propulsion Laboratory maintains a Deep Space Network (DSN) maintenance center (DMC), whose task is to engineer and manage the repair and calibration program for the electronic and mechanical equipment used in the tracking stations located at Madrid, Spain, and Canberra, Australia. The DMC also manages the Goldstone complex maintenance facility (GCMF), whose task is to repair and calibrate the Goldstone electronic and mechanical equipment. The rationale for moving the facility to Barstow, California, and the benefits derived from the move are discussed.

On the Probability of Error and Stochastic Resonance in Discrete Memoryless Channels

DTIC Science & Technology

2013-12-01

Information - Driven Doppler Shift Estimation and Compensation Methods for Underwater Wireless Sensor Networks ”, which is to analyze and develop... underwater wireless sensor networks . We formulated an analytic relationship that relates the average probability of error to the systems parameters, the...thesis, we studied the performance of Discrete Memoryless Channels (DMC), arising in the context of cooperative underwater wireless sensor networks

Reactivity of Heteropolytungstate and Heteropolymolybdate Metal Transition Salts in the Synthesis of Dimethyl Carbonate from Methanol and CO2

PubMed Central

Aouissi, Ahmed; Al-Deyab, Salem S.; Al-Owais, Ahmad; Al-Amro, Amro

2010-01-01

A series of Keggin-type heteropoly compounds (HPC) having different countercations (Co, Fe) and different addenda atoms (W, Mo) were synthesized and characterized by means of Fourier-Transform Infrared Spectrometer (FT-IR) and X-ray powder diffraction (XRD). The catalytic properties of the prepared catalysts for the dimethyl carbonate (DMC) synthesis from CO2 and CH3OH were investigated. The experimental results showed that the catalytic activity is significantly influenced by the type of the countercation and addenda atoms transition metal. Among the catalysts examined, Co1.5PW12O40 is the most active for the DMC synthesis, owing to the synergetic effect between Co and W. Investigating the effect of the support showed that the least acidic one (Al2O3) enhanced the conversion but decreased the DMC selectivity in favor of that of methyl formate (MF), while that of dimethoxy methane remained stable. PMID:20717536

Lipase-catalyzed in-situ biosynthesis of glycerol-free biodiesel from heterotrophic microalgae, Aurantiochytrium sp. KRS101 biomass.

PubMed

Kim, Keon Hee; Lee, Ok Kyung; Kim, Chul Ho; Seo, Jeong-Woo; Oh, Baek-Rock; Lee, Eun Yeol

2016-07-01

Heterotrophic microalgae, Aurantiochytrium sp. KRS101 had a large amount of lipid (56.8% total lipids). The cells in the culture medium were easily ruptured due to thin cell wall of Aurantiochytrium sp., which facilitated in-situ fatty acid methyl esters (FAMEs) production directly from biomass. The harvested biomass had a high content of free fatty acids (FFAs), which was advantageous for glycerol-free FAMEs production. FAMEs were directly produced from Aurantiochytrium sp. KRS101 biomass (48.4% saponifiable lipids) using Novozyme 435-catalyzed in-situ esterification in dimethyl carbonate (DMC). DMC was used as a lipid extraction reagent, acyl acceptor and reaction medium. A 433.09mg FAMEs/g biomass was obtained with 89.5% conversion under the optimal condition: DMC to biomass ratio of 5:1 (v/w) and enzyme to biomass ratio of 30% (w/w) at 50°C for 12h. Glycerol could not be detected in the produced FAMEs. Copyright © 2016 Elsevier Ltd. All rights reserved.

In-situ pyrogenic production of biodiesel from swine fat.

PubMed

Lee, Jechan; Tsang, Yiu Fai; Jung, Jong-Min; Oh, Jeong-Ik; Kim, Hyung-Wook; Kwon, Eilhann E

2016-11-01

In-situ production of fatty acid methyl esters from swine fat via thermally induced pseudo-catalytic transesterification on silica was investigated in this study. Instead of methanol, dimethyl carbonate (DMC) was used as acyl acceptor to achieve environmental benefits and economic viability. Thermo-gravimetric analysis of swine fat reveals that swine fat contains 19.57wt.% of water and impurities. Moreover, the fatty acid profiles obtained under various conditions (extracted swine oil+methanol+NaOH, extracted swine oil+DMC+pseudo-catalytic, and swine fat+DMC+pseudo-catalytic) were compared. These profiles were identical, showing that the introduced in-situ transesterification is technically feasible. This also suggests that in-situ pseudo-catalytic transesterification has a high tolerance against impurities. This study also shows that FAME yield via in-situ pseudo-catalytic transesterification of swine fat reached up to 97.2% at 380°C. Therefore, in-situ pseudo-catalytic transesterification can be applicable to biodiesel production of other oil-bearing biomass feedstocks. Copyright © 2016 Elsevier Ltd. All rights reserved.

Computing by robust transience: How the fronto-parietal network performs sequential category-based decisions

PubMed Central

Chaisangmongkon, Warasinee; Swaminathan, Sruthi K.; Freedman, David J.; Wang, Xiao-Jing

2017-01-01

Summary Decision making involves dynamic interplay between internal judgements and external perception, which has been investigated in delayed match-to-category (DMC) experiments. Our analysis of neural recordings shows that, during DMC tasks, LIP and PFC neurons demonstrate mixed, time-varying, and heterogeneous selectivity, but previous theoretical work has not established the link between these neural characteristics and population-level computations. We trained a recurrent network model to perform DMC tasks and found that the model can remarkably reproduce key features of neuronal selectivity at the single-neuron and population levels. Analysis of the trained networks elucidates that robust transient trajectories of the neural population are the key driver of sequential categorical decisions. The directions of trajectories are governed by network self-organized connectivity, defining a ‘neural landscape’, consisting of a task-tailored arrangement of slow states and dynamical tunnels. With this model, we can identify functionally-relevant circuit motifs and generalize the framework to solve other categorization tasks. PMID:28334612

Highly crosslinked polyethylene: a safe alternative to conventional polyethylene for dual mobility cup mobile component. A biomechanical validation.

PubMed

Malatray, Matthieu; Roux, Jean-Paul; Gunst, Stanislas; Pibarot, Vincent; Wegrzyn, Julien

2017-03-01

Dual mobility cup (DMC) consists of a cobalt-chromium (CoCr) alloy cup articulated with a polyethylene (PE) mobile component capturing the femoral head in force using a snap-fit technique. This biomechanical study was the first to evaluate and compare the generation of cracks in the retentive area of DMC mobile components made of highly crosslinked PE (XLPE) or conventional ultra-high molecular weight PE (UHMWPE). Eighty mobile components designed for a 52-mm diameter Symbol® DMC (Dedienne Santé, Mauguio, France) and a 28-mm diameter femoral head were analyzed. Four groups of 20 mobile components were constituted according to the PE material: raw UHMWPE, sterilized UHMWPE, annealed XLPE and remelted XLPE. Ten mobile components in each group were impacted with a 28-mm diameter CoCr femoral head using a snap-fit technique. The occurrence, location and area of the cracks in the retentive area were investigated using micro-CT (Skyscan 1176®, Bruker, Aarsellar, Belgium) with a 35 μm nominal isotropic voxel size by two observers blinded to the PE material and impaction or not of the mobile components. Compared to conventional UHMWPE, the femoral head snap-fit did not generate more or wider cracks in the retentive area of annealed or remelted XLPE mobile components. This biomechanical study suggests that XLPE in DMC could be a safe alternative to conventional UHMWPE regarding the generation of cracks in the retentive area related to the femoral head snap-fit.

Differing Requirements for RAD51 and DMC1 in Meiotic Pairing of Centromeres and Chromosome Arms in Arabidopsis thaliana

PubMed Central

Da Ines, Olivier; Abe, Kiyomi; Goubely, Chantal; Gallego, Maria Eugenia; White, Charles I.

2012-01-01

During meiosis homologous chromosomes pair, recombine, and synapse, thus ensuring accurate chromosome segregation and the halving of ploidy necessary for gametogenesis. The processes permitting a chromosome to pair only with its homologue are not fully understood, but successful pairing of homologous chromosomes is tightly linked to recombination. In Arabidopsis thaliana, meiotic prophase of rad51, xrcc3, and rad51C mutants appears normal up to the zygotene/pachytene stage, after which the genome fragments, leading to sterility. To better understand the relationship between recombination and chromosome pairing, we have analysed meiotic chromosome pairing in these and in dmc1 mutant lines. Our data show a differing requirement for these proteins in pairing of centromeric regions and chromosome arms. No homologous pairing of mid-arm or distal regions was observed in rad51, xrcc3, and rad51C mutants. However, homologous centromeres do pair in these mutants and we show that this does depend upon recombination, principally on DMC1. This centromere pairing extends well beyond the heterochromatic centromere region and, surprisingly, does not require XRCC3 and RAD51C. In addition to clarifying and bringing the roles of centromeres in meiotic synapsis to the fore, this analysis thus separates the roles in meiotic synapsis of DMC1 and RAD51 and the meiotic RAD51 paralogs, XRCC3 and RAD51C, with respect to different chromosome domains. PMID:22532804

Navigation strategy and filter design for solar electric missions

NASA Technical Reports Server (NTRS)

Tapley, B. D.; Hagar, H., Jr.

1972-01-01

Methods which have been proposed to improve the navigation accuracy for the low-thrust space vehicle include modifications to the standard Sequential- and Batch-type orbit determination procedures and the use of inertial measuring units (IMU) which measures directly the acceleration applied to the vehicle. The navigation accuracy obtained using one of the more promising modifications to the orbit determination procedures is compared with a combined IMU-Standard. The unknown accelerations are approximated as both first-order and second-order Gauss-Markov processes. The comparison is based on numerical results obtained in a study of the navigation requirements of a numerically simulated 152-day low-thrust mission to the asteroid Eros. The results obtained in the simulation indicate that the DMC algorithm will yield a significant improvement over the navigation accuracies achieved with previous estimation algorithms. In addition, the DMC algorithms will yield better navigation accuracies than the IMU-Standard Orbit Determination algorithm, except for extremely precise IMU measurements, i.e., gyroplatform alignment .01 deg and accelerometer signal-to-noise ratio .07. Unless these accuracies are achieved, the IMU navigation accuracies are generally unacceptable.

Rapid determination of global moment-tensor solutions

USGS Publications Warehouse

Sipkin, S.A.

1994-01-01

In an effort to improve data services, the National Earthquake Information Center has begun a program, in cooperation with the Incorporated Research Institutions for Seismology Data Management Center (IRIS DMC), to produce rapid estimates of the seismic moment tensor for most earthquakes with a bodywave magnitude of 5.8 or greater. An estimate of the moment tensor can usually be produced within 20 minutes of the arrival of the broadband P-waveform data from the IRIS DMC. The solutions do not vary significantly from the final solutions determined using the entire network. -from Author

Web service activities at the IRIS DMC to support federated and multidisciplinary access

NASA Astrophysics Data System (ADS)

Trabant, Chad; Ahern, Timothy K.

2013-04-01

At the IRIS Data Management Center (DMC) we have developed a suite of web service interfaces to access our large archive of, primarily seismological, time series data and related metadata. The goals of these web services include providing: a) next-generation and easily used access interfaces for our current users, b) access to data holdings in a form usable for non-seismologists, c) programmatic access to facilitate integration into data processing workflows and d) a foundation for participation in federated data discovery and access systems. To support our current users, our services provide access to the raw time series data and metadata or conversions of the raw data to commonly used formats. Our services also support simple, on-the-fly signal processing options that are common first steps in many workflows. Additionally, high-level data products derived from raw data are available via service interfaces. To support data access by researchers unfamiliar with seismic data we offer conversion of the data to broadly usable formats (e.g. ASCII text) and data processing to convert the data to Earth units. By their very nature, web services are programmatic interfaces. Combined with ubiquitous support for web technologies in programming & scripting languages and support in many computing environments, web services are very well suited for integrating data access into data processing workflows. As programmatic interfaces that can return data in both discipline-specific and broadly usable formats, our services are also well suited for participation in federated and brokered systems either specific to seismology or multidisciplinary. Working within the International Federation of Digital Seismograph Networks, the DMC collaborated on the specification of standardized web service interfaces for use at any seismological data center. These data access interfaces, when supported by multiple data centers, will form a foundation on which to build discovery and access mechanisms for data sets spanning multiple centers. To promote the adoption of these standardized services the DMC has developed portable implementations of the software needed to host these interfaces, minimizing the work required at each data center. Within the COOPEUS project framework, the DMC is working with EU partners to install web services implementations at multiple data centers in Europe.

Integrated health management and control of complex dynamical systems

NASA Astrophysics Data System (ADS)

Tolani, Devendra K.

2005-11-01

A comprehensive control and health management strategy for human-engineered complex dynamical systems is formulated for achieving high performance and reliability over a wide range of operation. Results from diverse research areas such as Probabilistic Robust Control (PRC), Damage Mitigating/Life Extending Control (DMC), Discrete Event Supervisory (DES) Control, Symbolic Time Series Analysis (STSA) and Health and Usage Monitoring System (HUMS) have been employed to achieve this goal. Continuous-domain control modules at the lower level are synthesized by PRC and DMC theories, whereas the upper-level supervision is based on DES control theory. In the PRC approach, by allowing different levels of risk under different flight conditions, the control system can achieve the desired trade off between stability robustness and nominal performance. In the DMC approach, component damage is incorporated in the control law to reduce the damage rate for enhanced structural durability. The DES controller monitors the system performance and, based on the mission requirements (e.g., performance metrics and level of damage mitigation), switches among various lower-level controllers. The core idea is to design a framework where the DES controller at the upper-level, mimics human intelligence and makes appropriate decisions to satisfy mission requirements, enhance system performance and structural durability. Recently developed tools in STSA have been used for anomaly detection and failure prognosis. The DMC deals with the usage monitoring or operational control part of health management, where as the issue of health monitoring is addressed by the anomaly detection tools. The proposed decision and control architecture has been validated on two test-beds, simulating the operations of rotorcraft dynamics and aircraft propulsion.

GKI chloride in water, analysis method. GKI boron in water, analysis method

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

Morriss, L.L.

1979-05-01

Procedures for the chemical analysis of chlorides and boron in water are presented. Chlorides can be titrated with mercuric nitrate to form mercuric chloride. At pH 2.3 to 2.8, diphenylcarbazone indicates the end point of this titration by formation of a purple complex with mercury ions. When a sample of water containing boron is acidified and evaporated in the presence of curcumin, a red colored product called rosocyanine is formed. This is dissolved and can be measured photometrically or visually. (DMC)

Thiol-ene chemistry guided preparation of thiolated polymeric nanocomposite for anodic stripping voltammetric analysis of Cd2+ and Pb2+.

PubMed

Su, Zhaohong; Liu, Ying; Zhang, Yi; Xie, Qingji; Chen, Li; Huang, Yi; Fu, Yingchun; Meng, Yue; Li, Xuejiao; Ma, Ming; Yao, Shouzhuo

2013-02-21

We report on the thiol-ene chemistry guided preparation of a novel thiolated polymeric nanocomposite involving polyaniline (PANI), a functionalized thiol, e.g., sulfur-rich 2,5-dimercapto-1,3,4-thiadiazole (DMcT), and multiwalled carbon nanotubes (MWCNTs) for the sensitive differential pulse anodic stripping voltammetric determination of Cd(2+) and Pb(2+) on a glassy carbon electrode (GCE). Briefly, the thiol-ene reaction of a thiol with oxidized PANI that was chemically synthesized in the presence of solution-dispersed acidified MWCNTs yielded a thiolated polymeric nanocomposite of thiol-PANI/MWCNTs. The thiols examined include DMcT, 1,6-hexanedithiol and β-mercaptoethanol. Quartz crystal microbalance, cyclic voltammetry, scanning electron microscopy, Fourier transform infrared spectroscopy and ultraviolet-visible spectroscopy were used for film characterization and process monitoring. Under the optimized conditions, the obtained Bi/Nafion/DMcT-PANI/MWCNTs/GCE can sensitively sense Cd(2+) and Pb(2+) with limits of detection of 0.01 and 0.04 μg L(-1), respectively.

An experimental and kinetic modeling study on dimethyl carbonate (DMC) pyrolysis and combustion

DOE PAGES

Sun, Wenyu; Yang, Bin; Hansen, Nils; ...

2015-12-08

Because of the absence of C–C bonds and the large oxygen content in its molecular structure, dimethyl carbonate (DMC) is a promising oxygenated additive or substitute for hydrocarbon fuels. In order to understand its chemical oxidation and combustion kinetics, flow reactor pyrolysis at different pressures (40, 200 and 1040 mbar) and low-pressure laminar premixed flames with different equivalence ratios (1.0 and 1.5) were investigated. Mole fraction profiles of many reaction intermediates and products were obtained within estimated experimental uncertainties. From theoretical calculations and estimations, a detailed kinetic model for DMC pyrolysis and high-temperature combustion consisting of 257 species and 1563more » reactions was developed. The performance of the kinetic model was then analyzed using detailed chemical composition information, primarily from the present measurements. In addition, it was examined against the chemical structure of an opposed-flow diffusion flame, relying on global combustion properties such as the ignition delay times and laminar burning velocities. Furthermore, these extended comparisons yielded overall satisfactory agreement, demonstrating the applicability of the present model over a wide range of high-temperature conditions.« less

Negative decision outcomes are more common among people with lower decision-making competence: an item-level analysis of the Decision Outcome Inventory (DOI).

PubMed

Parker, Andrew M; Bruine de Bruin, Wändi; Fischhoff, Baruch

2015-01-01

Most behavioral decision research takes place in carefully controlled laboratory settings, and examination of relationships between performance and specific real-world decision outcomes is rare. One prior study shows that people who perform better on hypothetical decision tasks, assessed using the Adult Decision-Making Competence (A-DMC) measure, also tend to experience better real-world decision outcomes, as reported on the Decision Outcomes Inventory (DOI). The DOI score reflects avoidance of outcomes that could result from poor decisions, ranging from serious (e.g., bankruptcy) to minor (e.g., blisters from sunburn). The present analyses go beyond the initial work, which focused on the overall DOI score, by analyzing the relationships between specific decision outcomes and A-DMC performance. Most outcomes are significantly more likely among people with lower A-DMC scores, even after taking into account two variables expected to produce worse real-world decision outcomes: younger age and lower socio-economic status. We discuss the usefulness of DOI as a measure of successful real-world decision-making.

The combination of dimethoxycurcumin with DNA methylation inhibitor enhances gene re-expression of promoter-methylated genes and antagonizes their cytotoxic effect

PubMed Central

Hassan, Hazem E.; Keita, Jean-Arnaud; Narayan, Lawrence; Brady, Sean M.; Frederick, Richard; Carlson, Samuel; C. Glass, Karen; Natesan, Senthil; Buttolph, Thomm; Fandy, Tamer E.

2016-01-01

ABSTRACT Curcumin and its analogs exhibited antileukemic activity either as single agent or in combination therapy. Dimethoxycurcumin (DMC) is a more metabolically stable curcumin analog that was shown to induce the expression of promoter-methylated genes without reversing DNA methylation. Accordingly, co-treatment with DMC and DNA methyltransferase (DNMT) inhibitors could hypothetically enhance the re-expression of promoter-methylated tumor suppressor genes. In this study, we investigated the cytotoxic effects and epigenetic changes associated with the combination of DMC and the DNMT inhibitor decitabine (DAC) in primary leukemia samples and cell lines. The combination demonstrated antagonistic cytotoxic effects and was minimally cytotoxic to primary leukemia cells. The combination did not affect the metabolic stability of DMC. Although the combination enhanced the downregulation of nuclear DNMT proteins, the hypomethylating activity of the combination was not increased significantly compared to DAC alone. On the other hand, the combination significantly increased H3K27 acetylation (H3K27Ac) compared to the single agents near the promoter region of promoter-methylated genes. Furthermore, sequential chromatin immunoprecipitation (ChIP) and DNA pyrosequencing of the chromatin-enriched H3K27Ac did not show any significant decrease in DNA methylation compared to other regions. Consequently, the enhanced induction of promoter-methylated genes by the combination compared to DAC alone is mediated by a mechanism that involves increased histone acetylation and not through potentiation of the DNA hypomethylating activity of DAC. Collectively, our results provide the mechanistic basis for further characterization of this combination in leukemia animal models and early phase clinical trials. PMID:27588609

Mek1 Down Regulates Rad51 Activity during Yeast Meiosis by Phosphorylation of Hed1.

PubMed

Callender, Tracy L; Laureau, Raphaelle; Wan, Lihong; Chen, Xiangyu; Sandhu, Rima; Laljee, Saif; Zhou, Sai; Suhandynata, Ray T; Prugar, Evelyn; Gaines, William A; Kwon, YoungHo; Börner, G Valentin; Nicolas, Alain; Neiman, Aaron M; Hollingsworth, Nancy M

2016-08-01

During meiosis, programmed double strand breaks (DSBs) are repaired preferentially between homologs to generate crossovers that promote proper chromosome segregation at Meiosis I. In many organisms, there are two strand exchange proteins, Rad51 and the meiosis-specific Dmc1, required for interhomolog (IH) bias. This bias requires the presence, but not the strand exchange activity of Rad51, while Dmc1 is responsible for the bulk of meiotic recombination. How these activities are regulated is less well established. In dmc1Δ mutants, Rad51 is actively inhibited, thereby resulting in prophase arrest due to unrepaired DSBs triggering the meiotic recombination checkpoint. This inhibition is dependent upon the meiosis-specific kinase Mek1 and occurs through two different mechanisms that prevent complex formation with the Rad51 accessory factor Rad54: (i) phosphorylation of Rad54 by Mek1 and (ii) binding of Rad51 by the meiosis-specific protein Hed1. An open question has been why inhibition of Mek1 affects Hed1 repression of Rad51. This work shows that Hed1 is a direct substrate of Mek1. Phosphorylation of Hed1 at threonine 40 helps suppress Rad51 activity in dmc1Δ mutants by promoting Hed1 protein stability. Rad51-mediated recombination occurring in the absence of Hed1 phosphorylation results in a significant increase in non-exchange chromosomes despite wild-type levels of crossovers, confirming previous results indicating a defect in crossover assurance. We propose that Rad51 function in meiosis is regulated in part by the coordinated phosphorylation of Rad54 and Hed1 by Mek1.

The comprehensive electrophysiological study of curcuminoids on delayed-rectifier K+ currents in insulin-secreting cells.

PubMed

Kuo, Ping-Chung; Yang, Chia-Jung; Lee, Yu-Chi; Chen, Pei-Chun; Liu, Yen-Chin; Wu, Sheng-Nan

2018-01-15

Curcumin (CUR) has been demonstrated to induce insulin release from pancreatic β-cells; however, how curcuminoids (including demethoxycurcumin (DMC) and bisdemethoxycurcumin (BDMC)) exert any possible effects on membrane ion currents inherently in insulin-secreting cells remains largely unclear. The effects of CUR and other structurally similar curcuminoids on ion currents in rat insulin-secreting (INS-1) insulinoma cells were therefore investigated in this study. The effects of these compounds on ionic currents and membrane potential were studied by patch-clamp technique. CUR suppressed the amplitude of delayed-rectifier K + current (I K(DR) ) in a time-, state- and concentration-dependent manner in these cells and the inhibition was not reversed by diazoxide, nicorandil or chlorotoxin. The value of dissociation constant for CUR-induced suppression of I K(DR) in INS-1 cells was 1.26μM. Despite the inability of CUR to alter the activation rate of I K(DR) , it accelerated current inactivation elicited by membrane depolarization. Increasing CUR concentrations shifted the inactivation curve of I K(DR) to hyperpolarized potential and slowed the recovery of I K(DR) inactivation. CUR, DMC, and BDMC all exerted depressant actions on I K(DR) amplitude to a similar magnitude, although DMC and BDMC did not increase current inactivation clearly. CUR slightly suppressed the peak amplitude of voltage-gated Na + current. CUR, DMC and BDMC depolarized the resting potential and increased firing frequency of action potentials. The CUR-mediated decrease of I K(DR) and the increase of current inactivation also occurred in βTC-6 INS-1 cells. Taken these results together, these effects may be one of the possible mechanisms contributing their insulin-releasing effect. Copyright © 2017 Elsevier B.V. All rights reserved.

In-pore exchange and diffusion of carbonate solvent mixtures in nanoporous carbon

DOE PAGES

Alam, Todd M.; Osborn Popp, Thomas M.

2016-06-04

High resolution magic angle spinning (HRMAS) 1H NMR spectroscopy has been used to resolve different surface and in-pore solvent environments of ethylene carbonate (EC) and dimethyl carbonate (DMC) mixtures absorbed within nanoporous carbon (NPC). Two dimensional (2D) 1H HRMAS NMR exchange measurements revealed that the inhomogeneous broadened in-pore resonances have pore-to-pore exchange rates on the millisecond timescale. Pulsed-field gradient (PFG) NMR diffusometry revealed the in-pore self-diffusion constants for both EC and DMC were reduced by up to a factor of five with respect to the diffusion in the non-absorbed solvent mixtures.

Protective effects of 2',4'-dihydroxy-6'-methoxy-3',5'-dimethylchalcone to PC12 cells against cytotoxicity induced by hydrogen peroxide.

PubMed

Su, Ming-Yuan; Huang, Hai-Ya; Li, Lin; Lu, Yan-Hua

2011-01-26

Oxidative stress has been considered as a major cause of cellular injuries in various clinical abnormalities. One of the possible ways to prevent reactive oxygen species (ROS)-mediated cellular injury is dietary or pharmaceutical therapies to augment the endogenous antioxidant defense capacity. The present study found that 2',4'-dihydroxy-6'-methoxy-3',5'-dimethylchalcone (DMC), a chalcone isolated from the buds of Cleistocalyx operculatus, possessed cytoprotective activity in PC12 cells treated with H(2)O(2). The results showed that DMC could effectively increase cell viability [3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazoliumbromide (MTT) reduction], decrease the cell apoptotic percentage [annexin V/propidium iodide (AV/PI) assay], prevent the membrane from damage [lactate dehydrogenase (LDH) release], scavenge ROS formation, reduce caspase-3 activity, and attenuate the decrease of mitochondrial membrane potential (MMP) in PC12 cells treated with H(2)O(2). Meanwhile, DMC increased the catalytic activity of superoxide dismutase (SOD) and the cellular amount of glutathione (GSH), decreased the cellular amount of malondialdehyde (MDA), and decreased the production of lipid peroxidation in PC12 cells treated with H(2)O(2).

Control of lithium metal anode cycleability by electrolyte temperature

NASA Astrophysics Data System (ADS)

Ishikawa, Masashi; Kanemoto, Manabu; Morita, Masayuki

Precycling of lithium (Li) metal on a nickel substrate at low temperatures (0 and -20°C) in propylene carbonate (PC) mixed with dimethyl carbonate (DMC) and Li hexafluorophosphate (LiPF 6) (LiPF 6-PC/DMC) was found to enhance Li cycleability in the subsequent cycles at a room temperature (25°C). In contrast when the precycling at the low temperatures was performed in PC mixed with 2-methyltetrahydrofuran (2MeTHF) and LiPF 6 (LiPF 6-PC/2MeTHF), no improvement in the Li cycling efficiency was observed in the subsequent cycles at 25°C. These results suggest that the low-temperature precycling effect on the Li cycleability depends on a co-solvent used in the PC-based electrolytes. Ac impedance analysis revealed that the precycling in the low-temperature LiPF 6-PC/DMC electrolyte provided a compact Li interface with a low resistance. In marked constant to this, a Li anode interface formed by the precycling in the LiPF 6-PC/2MeTHF system was irregular and resistive to Li-ion diffusion. The origins of the low-temperature precycling effect dependent on the co-solvents were discussed.

When Does Decisional Impairment Become Decisional Incompetence? Ethical and Methodological Issues in Capacity Research in Schizophrenia

PubMed Central

Kim, Scott Y H

2006-01-01

Most decision-making capacity (DMC) research has focused on measuring the decision-making abilities of patients, rather than on how such persons may be categorized as competent or incompetent. However, research ethics policies and practices either assume that we can differentiate or attempt to guide the differentiation of the competent from the incompetent. Thus there is a need to build on the recent advances in capacity research by conceptualizing and studying DMC as a categorical concept. This review discusses why there is a need for such research and addresses challenges and obstacles, both practical and theoretical. After a discussion of the potential obstacles and suggesting ways to overcome them, it discusses why clinicians with expertise in capacity assessments may be the best source of a provisional “gold standard” for criterion validation of categorical capacity status. The review provides discussions of selected key methodological issues in conducting research that treats DMC as a categorical concept, such as the issue of the optimal number of expert judges needed to generate a criterion standard and the kinds of information presented to the experts in obtaining their judgments. Future research needs are outlined. PMID:16177276

IRIS Earthquake Browser with Integration to the GEON IDV for 3-D Visualization of Hypocenters.

NASA Astrophysics Data System (ADS)

Weertman, B. R.

2007-12-01

We present a new generation of web based earthquake query tool - the IRIS Earthquake Browser (IEB). The IEB combines the DMC's large set of earthquake catalogs (provided by USGS/NEIC, ISC and the ANF) with the popular Google Maps web interface. With the IEB you can quickly and easily find earthquakes in any region of the globe. Using Google's detailed satellite images, earthquakes can be easily co-located with natural geographic features such as volcanoes as well as man made features such as commercial mines. A set of controls allow earthquakes to be filtered by time, magnitude, and depth range as well as catalog name, contributor name and magnitude type. Displayed events can be easily exported in NetCDF format into the GEON Integrated Data Viewer (IDV) where hypocenters may be visualized in three dimensions. Looking "under the hood", the IEB is based on AJAX technology and utilizes REST style web services hosted at the IRIS DMC. The IEB is part of a broader effort at the DMC aimed at making our data holdings available via web services. The IEB is useful both educationally and as a research tool.

Addressing data access challenges in seismology

NASA Astrophysics Data System (ADS)

Trabant, C. M.; Ahern, T.; Weertman, B.; Benson, R. B.; Van Fossen, M.; Weekly, R. T.; Casey, R. E.; Suleiman, Y. Y.; Stults, M.

2016-12-01

The development of web services at the IRIS Data Management Center (DMC) over the last 6 years represents the most significant enhancement of data access ever introduced at the DMC. These web services have allowed the us to focus our internal operations around a single, consistent data access layer while facilitating development of a new generation of tools and methods for researchers to conduct their work. This effort led the DMC to propose standardized web service interfaces within the International Federation of Digital Seismograph Networks (FDSN), enabling other seismological data centers to offer data using compatible interfaces. With this new foundation, we now turn our attention to more advanced data access challenges. In particular, we will present the status of two developments intending to address 1) access to data of consistent quality for science and 2) discovery and access of data from multiple data centers. To address the challenge of requesting high or consistent quality data we will introduce our Research-Ready Data Sets (RRDS) initiative. The purpose of the RRDS project is to reduce the time a researcher spends culling and otherwise identifying data appropriate for given study. RRDS will provide users with additional criteria related to data quality that can be specified when requesting data. Leveraging the data quality measurements provided by our MUSTANG system, these criteria will include ambient noise, completeness, dead channel identification and more. To address the challenge of seismological data discovery and access, we have built and continue to improve the IRIS Federator. The Federator takes advantage of the FDSN-standard web services at various data centers to help a user locate specific channels, wherever they may be offered globally. The search interface provides results that are pre-formatted requests, ready for submission to each data center that serves that data. These two developments are aimed squarely at reducing the time researchers spend searching for, collecting and preparing data for processing.

(U) Introduction to Monte Carlo Methods

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

Hungerford, Aimee L.

2017-03-20

Monte Carlo methods are very valuable for representing solutions to particle transport problems. Here we describe a “cook book” approach to handling the terms in a transport equation using Monte Carlo methods. Focus is on the mechanics of a numerical Monte Carlo code, rather than the mathematical foundations of the method.

Density-functional theory study of dimethyl carbonate synthesis by methanol oxidative carbonylation on single-atom Cu1/graphene catalyst

NASA Astrophysics Data System (ADS)

Sun, Wei; Shi, Ruina; Wang, Xuhui; Liu, Shusen; Han, Xiaoxia; Zhao, Chaofan; Li, Zhong; Ren, Jun

2017-12-01

The mechanism for dimethyl carbonate (DMC) synthesis by oxidation carbonylation of methanol on a single-atom Cu1/graphene catalyst was investigated by density-functional theory calculations. Carbon vacancies in graphene can significantly enhance the interaction between Cu atoms and graphene supports, and provide an increased transfer of electrons from Cu atoms to the graphene sheet. Compared with Cu-doped divacancy graphene (Cu/DG), Cu-doped monovacancy graphene (Cu/MG) provides a stronger interaction between adsorbents and the catalyst surface. Among the reaction processes over Cu1/graphene catalysts, CO insertion into methoxide was more favorable than dimethoxide. The rate-limiting step on the Cu/DG surface is the carbomethoxide reaction with methoxide, which is exothermic by 164.6 kJ mol-1 and has an activation barrier of 190.9 kJ mol-1 energy. Compared with that on the Cu crystal surface, Cu4 and Cu3Rh clusters, and the Cu2O(111) surface, the rate-determining step for DMC formation on Cu/MG, which is CO insertion into methoxide, needs to overcome the lowest barrier of 73.5 kJ mol-1 and is exothermic by 44.6 kJ mol-1. Therefore, Cu/MG was beneficial to the formation of DMC as a single-atom catalyst.

The IRIS Data Management Center: An international "network of networks", providing open, automated access to geographically distributed sensors of geophysical and environmental data.

NASA Astrophysics Data System (ADS)

Benson, R. B.; Ahern, T. K.; Trabant, C.

2006-12-01

The IRIS Data Management System has long supported international collaboration for seismology by both deploying a global network of seismometers and creating and maintaining an open and accessible archive in Seattle, WA, known as the Data Management Center (DMC). With sensors distributed on a global scale spanning more than 30 years of digital data, the DMC provides a rich repository of observations across broad time and space domains. Primary seismological data types include strong motion and broadband seismometers, conventional and superconducting gravimeters, tilt and creep meters, GPS measurements, along with other similar sensors that record accurate and calibrated ground motion. What may not be as well understood is the volume of environmental data that accompanies typical seismological data these days. This poster will review the types of time-series data that are currently being collected, how they are collected, and made freely available for download at the IRIS DMC. Environmental sensor data that is often co-located with geophysical data sensors include temperature, barometric pressure, wind direction and speed, humidity, insolation, rain gauge, and sometimes hydrological data like water current, level, temperature and depth. As the primary archival institution of the International Federation of Digital Seismograph Networks (FDSN), the IRIS DMC collects approximately 13,600 channels of real-time data from 69 different networks, from close to 1600 individual stations, currently averaging 10Tb per year in total. A major contribution to the IRIS archive currently is the EarthScope project data, a ten-year science undertaking that is collecting data from a high-resolution, multi-variate sensor network. Data types include magnetotelluric, high-sample rate seismics from a borehole drilled into the San Andreas fault (SAFOD) and various types of strain data from the Plate Boundary Observatory (PBO). In addition to the DMC, data centers located in other countries are networked seamlessly, and are providing access for researchers to these data from national networks around the world utilizing the IRIS developed Data Handling Interface (DHI) system. This poster will highlight some of the DHI enabled clients that allow geophysical information to be directly transferred to the clients. This ability allows one to construct a virtual network of data centers providing the illusion of a single virtual observatory. Furthermore, some of the features that will be shown include direct connections to MATLAB and the ability to access globally distributed sensor data in real time. We encourage discussion and participation from network operators who would like to leverage existing technology, as well as enabling collaboration.

[Spectralsignatures of nickel and vanadium supported photocatalysts and their photocatalytic properties].

PubMed

Hai, Feng; Zhang, Qian-Cheng; Wang, Zhi-Wei; Jian, Li

2011-04-01

Using SiO2, activated carbon (AC) and Al2O3 as supports, the supported photocatalysts Ni-V-O/SiO2, Ni-V-O/AC and Ni-V-O/Al2O3 were prepared by impregnation method, and their spectralsignatures were investigated. The carbonylation of methanol with CO2 under UV irradiation was used as a probe reaction to compare the photocatalytic performance of the prepared catalysts. Integrated with the testing results of carbonylation, the effects of different supports on selectivity for the carbonylation products of methyl formate (MF) and dimethyl carbonate (DMC) were discussed by pyridine-IR and UV-Vis techniques. XRD results showed that the particles of nickel and vanadium supported on SiO2 had the highest degree of dispersion. Results of pyridine-IR indicated that all catalysts retained Lewis acid sites. The acid strength was different from catalyst samples with different supports but with the same active components. The acid strengths could be arranged as follows: Ni-V-O/SiO2 > Ni-V-O/Al2 O3 > Ni-V-O/AC. Different acid strengths exhibited different influence on the selectivity of products MF and DMC of carbonylation. The surface acid strengths of catalysts were the major factor influencing the selectivity of carbonylation products.

The Effect of Apatinib on the Metabolism of Carvedilol Both in vitro and in vivo.

PubMed

Lin, Dan; Wang, Zhe; Li, Junwei; Wang, Li; Wang, Shuanghu; Hu, Guo-Xin; Liu, Xinshe

2016-01-01

In light of the growing number of cancer survivors, the incidence of cardiovascular complications in these patients had also increased, while the effect of apatinib on the pharmacokinetic of cardioprotective drug (carvedilol) in rats or human is still unknown. The present work was to study the impact of apatinib on the metabolism of carvedilol both in vitro and vivo. A specific and sensitive ultra-performance liquid-chromatography tandem mass spectrometry method was applied to determine the concentration of carvedilol and its metabolites (4'-hydroxyphenyl carvedilol [4'-HPC], 5'-hydroxyphenyl carvedilol [5'-HPC] and o-desmethyl carvedilol [o-DMC]). The inhibition ratios in human liver microsomes were 10.28, 10.89 and 5.94% for 4'-HPC, 5'-HPC and o-DMC, respectively, while in rat liver microsomes, they were 3.22, 1.58 and 1.81%, respectively. The data in vitro of rat microsomes were consistent with the data in vivo that the inhibition of 4'-HPC and 5'-HPC formation was higher than the control group. Our study showed that apatinib could significantly inhibit the formation of carvedilol metabolites both in human and rat liver microsomes. It is recommended that the effect of apatinib on the metabolism of carvedilol should be noted and carvedilol plasma concentration should be monitored. © 2015 S. Karger AG, Basel.

Robust Damage-Mitigating Control of Aircraft for High Performance and Structural Durability

NASA Technical Reports Server (NTRS)

Caplin, Jeffrey; Ray, Asok; Joshi, Suresh M.

1999-01-01

This paper presents the concept and a design methodology for robust damage-mitigating control (DMC) of aircraft. The goal of DMC is to simultaneously achieve high performance and structural durability. The controller design procedure involves consideration of damage at critical points of the structure, as well as the performance requirements of the aircraft. An aeroelastic model of the wings has been formulated and is incorporated into a nonlinear rigid-body model of aircraft flight-dynamics. Robust damage-mitigating controllers are then designed using the H(infinity)-based structured singular value (mu) synthesis method based on a linearized model of the aircraft. In addition to penalizing the error between the ideal performance and the actual performance of the aircraft, frequency-dependent weights are placed on the strain amplitude at the root of each wing. Using each controller in turn, the control system is put through an identical sequence of maneuvers, and the resulting (varying amplitude cyclic) stress profiles are analyzed using a fatigue crack growth model that incorporates the effects of stress overload. Comparisons are made to determine the impact of different weights on the resulting fatigue crack damage in the wings. The results of simulation experiments show significant savings in fatigue life of the wings while retaining the dynamic performance of the aircraft.

Electrochemical and theoretical characterization of the electro-oxidation of dimethoxycurcumin

NASA Astrophysics Data System (ADS)

Arrue, Lily; Barra, Tomas; Camarada, María Belén; Zarate, Ximena; Schott, Eduardo

2017-06-01

Dimethoxycurcumin (DMC) ((1E,6E)-1-(3,4-dimethoxycyclohexyl)-7-(3,4-dimethoxyphenyl) hepta-1,6- diene-3,5-dione) is a natural polyphenolic compound that appears together with curcumin in turmeric. Both molecules have wide range biological activities as antioxidant, anti-inflammatory and anti-carcinogenic agent. To evaluate the oxidation process and kinetics for DMC, the rate constant, electron transfer and diffusion coefficients for the electrochemical oxidation were determined. Therefore, its electrochemical behavior over a platinum electrode in anhydrous media was investigated. Furthermore, DFT calculations were performed to give a rational explanation to the obtained results. All the results support the fact that the central sbnd CH2sbnd group is the most reactive against an oxidation process.

Quantum Drude oscillator model of atoms and molecules: Many-body polarization and dispersion interactions for atomistic simulation

NASA Astrophysics Data System (ADS)

Jones, Andrew P.; Crain, Jason; Sokhan, Vlad P.; Whitfield, Troy W.; Martyna, Glenn J.

2013-04-01

Treating both many-body polarization and dispersion interactions is now recognized as a key element in achieving the level of atomistic modeling required to reveal novel physics in complex systems. The quantum Drude oscillator (QDO), a Gaussian-based, coarse grained electronic structure model, captures both many-body polarization and dispersion and has linear scale computational complexity with system size, hence it is a leading candidate next-generation simulation method. Here, we investigate the extent to which the QDO treatment reproduces the desired long-range atomic and molecular properties. We present closed form expressions for leading order polarizabilities and dispersion coefficients and derive invariant (parameter-free) scaling relationships among multipole polarizability and many-body dispersion coefficients that arise due to the Gaussian nature of the model. We show that these “combining rules” hold to within a few percent for noble gas atoms, alkali metals, and simple (first-row hydride) molecules such as water; this is consistent with the surprising success that models with underlying Gaussian statistics often exhibit in physics. We present a diagrammatic Jastrow-type perturbation theory tailored to the QDO model that serves to illustrate the rich types of responses that the QDO approach engenders. QDO models for neon, argon, krypton, and xenon, designed to reproduce gas phase properties, are constructed and their condensed phase properties explored via linear scale diffusion Monte Carlo (DMC) and path integral molecular dynamics (PIMD) simulations. Good agreement with experimental data for structure, cohesive energy, and bulk modulus is found, demonstrating a degree of transferability that cannot be achieved using current empirical models or fully ab initio descriptions.

Helical filaments of human Dmc1 protein on single-stranded DNA: a cautionary tale

PubMed Central

Yu, Xiong; Egelman, Edward H.

2010-01-01

Proteins in the RecA/Rad51/RadA family form nucleoprotein filaments on DNA that catalyze a strand exchange reaction as part of homologous genetic recombination. Because of the centrality of this system to many aspects of DNA repair, the generation of genetic diversity, and cancer when this system fails or is not properly regulated, these filaments have been the object of many biochemical and biophysical studies. A recent paper has argued that the human Dmc1 protein, a meiotic homolog of bacterial RecA and human Rad51, forms filaments on single stranded DNA with ∼ 9 subunits per turn in contrast to the filaments formed on double stranded DNA with ∼ 6.4 subunits per turn, and that the stoichiometry of DNA binding is different between these two filaments. We show using scanning transmission electron microscopy (STEM) that the Dmc1 filament formed on single stranded DNA has a mass per unit length expected from ∼ 6.5 subunits per turn. More generally, we show how ambiguities in helical symmetry determination can generate incorrect solutions, and why one sometimes must use other techniques, such as biochemistry, metal shadowing, or STEM to resolve these ambiguities. While three-dimensional reconstruction of helical filaments from EM images is a powerful tool, the intrinsic ambiguities that may be present with limited resolution are not sufficiently appreciated. PMID:20600108

MUSTANG: A Community-Facing Web Service to Improve Seismic Data Quality Awareness Through Metrics

NASA Astrophysics Data System (ADS)

Templeton, M. E.; Ahern, T. K.; Casey, R. E.; Sharer, G.; Weertman, B.; Ashmore, S.

2014-12-01

IRIS DMC is engaged in a new effort to provide broad and deep visibility into the quality of data and metadata found in its terabyte-scale geophysical data archive. Taking advantage of large and fast disk capacity, modern advances in open database technologies, and nimble provisioning of virtual machine resources, we are creating an openly accessible treasure trove of data measurements for scientists and the general public to utilize in providing new insights into the quality of this data. We have branded this statistical gathering system MUSTANG, and have constructed it as a component of the web services suite that IRIS DMC offers. MUSTANG measures over forty data metrics addressing issues with archive status, data statistics and continuity, signal anomalies, noise analysis, metadata checks, and station state of health. These metrics could potentially be used both by network operators to diagnose station problems and by data users to sort suitable data from unreliable or unusable data. Our poster details what MUSTANG is, how users can access it, what measurements they can find, and how MUSTANG fits into the IRIS DMC's data access ecosystem. Progress in data processing, approaches to data visualization, and case studies of MUSTANG's use for quality assurance will be presented. We want to illustrate what is possible with data quality assurance, the need for data quality assurance, and how the seismic community will benefit from this freely available analytics service.

High voltage stable liquid electrolytes for Li 1+ xMn 2O 4/carbon rocking-chair lithium batteries

NASA Astrophysics Data System (ADS)

Guyomard, D.; Tarascon, J. M.

A high voltage oxidation-resistant electrolyte is required for Li 1+ xMn 2O 4/carbon rocking-chair cells that need to be charged up to a voltage higher than 4.3 V. Many electrolyte compositions have been tested for their ability to resist to high voltages on Li 1+ xMn 2O 4 electrodes and their ability to maintain high ionic conductivity in a wide temperature range. This survey allowed us to select new electrolyte compositions in the system dimethyl carbonate (DMC) + ethylene carbonate (EC) + lithium hexafluorophosphate (LiPF 6) that are kinetically stable up to almost 5 V versus lithium at 55 °C on Li 1+ xMn 2O 4 electrodes. Low rate potentiostatic experiments, coupled with coulombmetric measurements in the 4.25-5.1 V range, allowed to select the following compositions: (DMC + EC) (1:2) + 1 M LiPF 6 and (DMC + EC) (2:1) + 1.5 M LiPF 6 as the best. These compositions have been used in practical Li 1+ xMn 2O 4/carbon rocking-chair batteries and show better performance in terms of cycle life and self-discharge over a wider temperature range. They are compatible with rocking-chair batteries based on LiCoO 2 and LiNiO 2 as well.

Electrochemical and impedance investigation of the effect of lithium malonate on the performance of natural graphite electrodes in lithium-ion batteries

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

Sun, Xiao-Guang; Dai, Sheng

2010-01-01

Lithium malonate (LM) was coated on the surface of a natural graphite (NG) electrode, which was then tested as the negative electrode in the electrolytes of 0.9 M LiPF6/EC-PC-DMC (1/1/3, by weight) and 1.0 M LiBF4/EC-PC-DMC (1/1/3, by weight) under a current density of 0.075 mA cm-2. LM was also used as an additive to the electrolyte of 1.0 M LiPF6/EC-DMC-DEC (1/1/1, by volume) and tested on a bare graphite electrode. It was found that both the surface coating and the additive approach were effective in improving first charge discharge capacity and coulomb efficiency. Electrochemical impedance spectra showed that themore » decreased interfacial impedance was coupled with improved coulomb efficiency of the cells using coated graphite electrodes. Cyclic voltammograms (CVs) on fresh bare and coated natural graphite electrodes confirmed that all the improvement in the half-cell performance was due to the suppression of the solvent decomposition through the surface modification with LM. The CV data also showed that the carbonate electrolyte with LM as the additive was not stable against oxidation, which resulted in lower capacity of the full cell with commercial graphite and LiCoO2 electrodes.« less

Low-EC-Content Electrolytes for Low-Temperature Li-Ion Cells

NASA Technical Reports Server (NTRS)

Smart, Marshall; Bugga, Ratnakumar; Surampudi, Subbarao

2003-01-01

Electrolytes comprising LiPF6 dissolved at a concentration of 1.0 M in three different mixtures of alkyl carbonates have been found well suited for use in rechargeable lithium-ion electrochemical cells at low temperatures. These and other electrolytes have been investigated in continuing research directed toward extending the lower limit of practical operating temperatures of Li-ion cells down to -60 C. This research at earlier stages was reported in numerous previous NASA Tech Briefs articles, the three most recent being "Ethyl Methyl Carbonate as a Cosolvent for Lithium-Ion Cells" (NPO-20605), Vol. 25, Low-EC-Content Electrolytes for Low-Temperature Li-Ion Cells No. 6 (June 2001), page 53; "Alkyl Pyrocarbonate Electrolyte Additives for Li-Ion Cells" (NPO-20775), Vol. 26, No. 5 (May 2002), page 37; and "Fluorinated Alkyl Carbonates as Cosolvents in Li-Ion Cells (NPO-21076), Vol. 26, No. 5 (May 2002), page 38. The present solvent mixtures, in terms of volume proportions of their ingredients, are 1 ethylene carbonate (EC) + 1 diethyl carbonate (DEC) + 1 dimethyl carbonate (DMC) + 3 ethyl methyl carbonate (EMC); 3EC + 3DMC + 14EMC; and 1EC + 1DEC + 1DMC + 4EMC. Relative to similar mixtures reported previously, the present mixtures, which contain smaller proportions of EC, have been found to afford better performance in experimental Li-ion cells at temperatures < -20 C.

Stroop proactive control and task conflict are modulated by concurrent working memory load.

PubMed

Kalanthroff, Eyal; Avnit, Amir; Henik, Avishai; Davelaar, Eddy J; Usher, Marius

2015-06-01

Performance on the Stroop task reflects two types of conflict-informational (between the incongruent word and font color) and task (between the contextually relevant color-naming task and the irrelevant, but automatic, word-reading task). According to the dual mechanisms of control theory (DMC; Braver, 2012), variability in Stroop performance can result from variability in the deployment of a proactive task-demand control mechanism. Previous research has shown that when proactive control (PC) is diminished, both increased Stroop interference and a reversed Stroop facilitation (RF) are observed. Although the current DMC model accounts for the former effect, it does not predict the observed RF, which is considered to be behavioral evidence for task conflict in the Stroop task. Here we expanded the DMC model to account for Stroop RF. Assuming that a concurrent working memory (WM) task reduces PC, we predicted both increased interference and an RF. Nineteen participants performed a standard Stroop task combined with a concurrent n-back task, which was aimed at reducing available WM resources, and thus overloading PC. Although the results indicated common Stroop interference and facilitation in the low-load condition (zero-back), in the high-load condition (two-back), both increased Stroop interference and RF were observed, consistent with the model's prediction. These findings indicate that PC is modulated by concurrent WM load and serves as a common control mechanism for both informational and task Stroop conflicts.

Mechanistic investigations on dimethyl carbonate formation by oxidative carbonylation of methanol over a CuY zeolite: an operando SSITKA/DRIFTS/MS study.

PubMed

Engeldinger, Jana; Richter, Manfred; Bentrup, Ursula

2012-02-21

The simultaneous combination of steady state isotopic transient kinetic analysis (SSITKA) with diffuse reflectance Fourier transform spectroscopy (DRIFTS) and mass spectrometric (MS) analysis was applied to study the oxidative carbonylation of methanol (MeOH) to dimethyl carbonate (DMC) on a CuY zeolite catalyst prepared by incipient-wetness impregnation of commercial zeolite NH(4)-Y. The interaction of the catalyst with different reactants and reactant mixtures (O(2), CO, CO/O(2), MeOH/O(2), MeOH/CO, and MeOH/CO/O(2)) was studied in detail using (16)O(2)/(18)O(2) as well as (12)CO/(13)CO containing gas mixtures. DMC is produced via a monodentate monomethyl carbonate (MMC) species as intermediate which is formed by the concerted action of adsorbed methoxide and CO with gas phase MeOH. Adsorbed bidentate MMC species were found to be inactive. Lattice oxygen supplied by CuO(x) species is involved in the formation of MMC. Gas phase oxygen is needed to re-oxidize the catalyst but favours also the oxidation of CO to CO(2) and unselective oxidation reactions of MeOH to methyl formate, dimethoxymethane, and CO(2). The appropriate choice of reaction temperature and of the oxygen content in the reactant gas mixture was found to be indispensable for reaching high DMC selectivities.

Monte Carlo Transport for Electron Thermal Transport

NASA Astrophysics Data System (ADS)

Chenhall, Jeffrey; Cao, Duc; Moses, Gregory

2015-11-01

The iSNB (implicit Schurtz Nicolai Busquet multigroup electron thermal transport method of Cao et al. is adapted into a Monte Carlo transport method in order to better model the effects of non-local behavior. The end goal is a hybrid transport-diffusion method that combines Monte Carlo Transport with a discrete diffusion Monte Carlo (DDMC). The hybrid method will combine the efficiency of a diffusion method in short mean free path regions with the accuracy of a transport method in long mean free path regions. The Monte Carlo nature of the approach allows the algorithm to be massively parallelized. Work to date on the method will be presented. This work was supported by Sandia National Laboratory - Albuquerque and the University of Rochester Laboratory for Laser Energetics.

Data Mining for Tectonic Tremor in a Large Global Seismogram Database using Preprocessed Data Quality Measurements

NASA Astrophysics Data System (ADS)

Rasor, B. A.; Brudzinski, M. R.

2013-12-01

The collision of plates at subduction zones yields the potential for disastrous earthquakes, yet the processes that lead up to these events are still largely unclear and make them difficult to forecast. Recent advancements in seismic monitoring has revealed subtle ground vibrations termed tectonic tremor that occur as long-lived swarms of narrow bandwidth activity, different from local earthquakes of comparable amplitude that create brief signals of broader, higher frequency. The close proximity of detected tremor events to the lower edge of the seismogenic zone along the subduction interface suggests a potential triggering relationship between tremor and megathrust earthquakes. Most tremor catalogs are constructed with detection methods that involve an exhausting download of years of high sample rate seismic data, as well as large computation power to process the large data volume and identify temporal patterns of tremor activity. We have developed a tremor detection method that employs the underutilized Quality Analysis Control Kit (QuACK), originally built to analyze station performance and identify instrument problems across the many seismic networks that contribute data to one of the largest seismogram databases in the world (IRIS DMC). The QuACK dataset stores seismogram amplitudes at a wide range of frequencies calculated every hour since 2005 for most stations achieved in the IRIS DMC. Such a preprocessed dataset is advantageous considering several tremor detection techniques use hourly seismic amplitudes in the frequency band where tremor is most active (2-5 Hz) to characterize the time history of tremor. Yet these previous detection techniques have relied on downloading years of 40-100 sample-per-second data to make the calculations, which typically takes several days on a 36-node high-performance cluster to calculate the amplitude variations for a single station. Processing times are even longer for a recently developed detection algorithm that utilize the ratio of amplitudes between tremor frequencies and those of local earthquakes (10-15 Hz) and surface waves (0.02-0.1 Hz). Using the QuACK dataset, we can make the more advanced calculations in a fraction of the time. This method works well to quickly detect tremor in the Cascadia region by finding similar times of increased tremor activity when comparing across a variety of stations within a 100km radius of a reference station. We confirm the legitimacy of this method by demonstrating comparable results to several previously developed tremor detection techniques despite a much shorter processing time. The rapid processing time has allowed us to refine the detection algorithm by seeking more optimal frequency bands by comparing results from our technique and others, using several stations across the Cascadia subduction zone. As we move forward, we will apply the method to other subduction zones, and ultimately to the vast set of seismic data stored at the IRIS DMC for which tremor has not been previously investigated.

Beyond space and time: advanced selection for seismological data

NASA Astrophysics Data System (ADS)

Trabant, C. M.; Van Fossen, M.; Ahern, T. K.; Casey, R. E.; Weertman, B.; Sharer, G.; Benson, R. B.

2017-12-01

Separating the available raw data from that useful for any given study is often a tedious step in a research project, particularly for first-order data quality problems such as broken sensors, incorrect response information, and non-continuous time series. With the ever increasing amounts of data available to researchers, this chore becomes more and more time consuming. To assist users in this pre-processing of data, the IRIS Data Management Center (DMC) has created a system called Research Ready Data Sets (RRDS). The RRDS system allows researchers to apply filters that constrain their data request using criteria related to signal quality, response correctness, and high resolution data availability. In addition to the traditional selection methods of stations at a geographic location for given time spans, RRDS will provide enhanced criteria for data selection based on many of the measurements available in the DMC's MUSTANG quality control system. This means that data may be selected based on background noise (tolerance relative to high and low noise Earth models), signal-to-noise ratio for earthquake arrivals, signal RMS, instrument response corrected signal correlation with Earth tides, time tear (gaps/overlaps) counts, timing quality (when reported in the raw data by the datalogger) and more. The new RRDS system is available as a web service designed to operate as a request filter. A request is submitted containing the traditional station and time constraints as well as data quality constraints. The request is then filtered and a report is returned that indicates 1) the request that would subsequently be submitted to a data access service, 2) a record of the quality criteria specified and 3) a record of the data rejected based on those criteria, including the relevant values. This service can be used to either filter a request prior to requesting the actual data or to explore which data match a set of enhanced criteria without downloading the data. We are optimistic this capability will reduce the initial data culling steps most researchers go through. Additionally, use of this service should reduce the amount of data transmitted from the DMC, easing the workload for our finite shared resources.

[Determination of twenty one elements in lithium hexafluorophosphate by ICP-AES].

PubMed

Fang, Yi-wen; Hao, Zhi-feng; Song, Yi-bing; Sun, Chang-yong; Yu, Jian; Yu, Lin

2005-02-01

One gram (+/- 0.0001 g) of lithium hexafluorophosphate was weighed exactly under dry atmosphere and was dissolved with an adequate amount of dimethyl carbonate (DMC). After the sample solution was pretreated with a series of methods, Be, Cu, Pb, Ca, Zr, Co, Mg, V, Ti, Mo, Ni, Mn, Sr, Zn, K, Al, Ba, Cd, Fe, Cr and Na were determined by ICP-AES. The results show that the recoveries of standard addition were 93.3%-102.1%, and the relative standard deviations (n = 11) were 0%-3.56%. The method is efficient, accurate and easy to operate. It has been applied to the determination of lithium hexafluorophosphate products with satisfactory results.

Brief communication: economic comparison of opportunistic infection management with antiretroviral treatment in people living with HIV/AIDS presenting at an NGO clinic in Bangalore, India.

PubMed

John, K R; Rajagopalan, Nirmala; Madhuri, K V

2006-11-01

Highly active antiretroviral treatment (HAART) usage in India is escalating. With the government of India launching the free HAART rollout as part of the "3 by 5" initiative, many people living with HIV/AIDS (PLHA) have been able to gain access to HAART medications. Currently, the national HAART centers are located in a few district hospitals (in the high- and medium-prevalence states) and have very stringent criteria for enrolling PLHA. Patients who do not fit these criteria or patients who are too ill to undergo the prolonged wait at the government hospitals avail themselves of nongovernment organization (NGO) services in order to take HAART medications. In addition, the government program has not yet started providing second-line HAART (protease inhibitors). Hence, even with the free HAART rollout, NGOs with the expertise to provide HAART continue to look for funding opportunities and other innovative ways of making HAART available to PLHA. Currently, no study from Indian NGOs has compared the direct and indirect costs of solely managing opportunistic infections (OIs) vs HAART. Compare direct medical costs (DMC) and nonmedical costs (NMC) with 2005 values accrued by the NGO and PLHA, respectively, for either HAART or exclusive OI management. Retrospective case study comparison. Low-cost community care and support center--Freedom Foundation (NGO, Bangalore, south India). Retrospective analysis data on PLHA accessing treatment at Freedom Foundation between January 1, 2003 and January 1, 2005. The HAART arm included case records of PLHA who initiated HAART at the center, had frequent follow-up, and were between 18 and 55 years of age. The OI arm included records of PLHA who were also frequently followed up, who were in the same age range, who had CD4+ cell counts < 200/microliter (mcL) or an AIDS-defining illness, and who were not on HAART (solely for socioeconomic reasons). A total of 50 records were analyzed. Expenditures on medication, hospitalization, diagnostics, and NMC (such as food and travel for a caregiver) were calculated for each group. At 2005 costs, the median DMC plus NMC in the OI group was 21,335 Indian rupees (Rs) (mean Rs 24,277/-) per patient per year (pppy) (US $474). In the HAART group, the median DMC plus NMC was Rs 18,976/- (mean Rs 21,416/-) pppy (US $421). Median DMC plus NMC pppy in the OI arm was Rs 13623.7/- paid by NGO and Rs 1155/- paid by PLHA. Median DMC and NMC pppy in the HAART arm were Rs 1425/- paid by NGO and Rs 17,606/- paid by PLHA. Good health at no increased expenditure justifies providing PLHA with HAART even in NGO settings.

The GEON Integrated Data Viewer (IDV) and IRIS DMC Services Illustrate CyberInfrastructure Support for Seismic Data Visualization and Interpretation

NASA Astrophysics Data System (ADS)

Meertens, C.; Wier, S.; Ahern, T.; Casey, R.; Weertman, B.; Laughbon, C.

2008-12-01

UNAVCO and the IRIS DMC are data service partners for seismic visualization, particularly for hypocentral data and tomography. UNAVCO provides the GEON Integrated Data Viewer (IDV), an extension of the Unidata IDV, a free, interactive, research-level, software display and analysis tool for data in 3D (latitude, longitude, depth) and 4D (with time), located on or inside the Earth. The GEON IDV is designed to meet the challenge of investigating complex, multi-variate, time-varying, three- dimensional geoscience data in the context of new remote and shared data sources. The GEON IDV supports data access from data sources using HTTP and FTP servers, OPeNDAP servers, THREDDS catalogs, RSS feeds, and WMS (web map) servers. The IRIS DMC (Data Management System) has developed web services providing data for earthquake hypocentral data and seismic tomography model grids. These services can be called by the GEON IDV to access data at IRIS without copying files. The IRIS Earthquake Browser (IEB) is a web-based query tool for hypocentral data. The IEB combines the DMC's large database of more than 1,900,000 earthquakes with the Google Maps web interface. With the IEB you can quickly find earthquakes in any region of the globe and then import this information into the GEON Integrated Data Viewer where the hypocenters may be visualized. You can select earthquakes by location region, time, depth, and magnitude. The IEB gives the IDV a URL to the selected data. The IDV then shows the data as maps or 3D displays, with interactive control of vertical scale, area, map projection, with symbol size and color control by magnitude or depth. The IDV can show progressive time animation of, for example, aftershocks filling a source region. The IRIS Tomoserver converts seismic tomography model output grids to NetCDF for use in the IDV. The Tomoserver accepts a tomographic model file as input from a user and provides an equivalent NetCDF file as output. The service supports NA04, S3D, A1D and CUB input file formats, contributed by their respective creators. The NetCDF file is saved to a location that can be referenced with a URL on an IRIS server. The URL for the NetCDF file is provided to the user. The user can download the data from IRIS, or copy the URL into IDV directly for interpretation, and the IDV will access the data at IRIS. The Tomoserver conversion software was developed by Instrumental Software Technologies, Inc. Use cases with the GEON IDV and IRIS DMC data services will be shown.

Discrete Diffusion Monte Carlo for Electron Thermal Transport

NASA Astrophysics Data System (ADS)

Chenhall, Jeffrey; Cao, Duc; Wollaeger, Ryan; Moses, Gregory

2014-10-01

The iSNB (implicit Schurtz Nicolai Busquet electron thermal transport method of Cao et al. is adapted to a Discrete Diffusion Monte Carlo (DDMC) solution method for eventual inclusion in a hybrid IMC-DDMC (Implicit Monte Carlo) method. The hybrid method will combine the efficiency of a diffusion method in short mean free path regions with the accuracy of a transport method in long mean free path regions. The Monte Carlo nature of the approach allows the algorithm to be massively parallelized. Work to date on the iSNB-DDMC method will be presented. This work was supported by Sandia National Laboratory - Albuquerque.

CuY zeolite catalysts prepared by ultrasonication-assisted ion-exchange for oxidative carbonylation of methanol to dimethyl carbonate.

PubMed

Woo, Je-Min; Seo, Jung Yoon; Kim, Hyunuk; Lee, Dong-Ho; Park, Young Cheol; Yi, Chang-Keun; Park, Yeong Seong; Moon, Jong-Ho

2018-06-01

The influence of ultrasonication treatment on the catalytic performance of CuY zeolite catalysts was investigated for the liquid-phase oxidative carbonylation of methanol to dimethyl carbonate (DMC). The deammoniation method of NH 4 Y into HY zeolites was optimized and characterized by elemental analyzer, derivative thermogravimetry, Brunauer-Emmett-Teller (BET) analyzer, and powder X-ray diffractometry, revealing that the HY zeolite deammoniated at 400 °C presented the highest surface area, complete ammonium/proton ion exchange, and no structure collapse, rendering it the best support from all the prepared zeolites. CuY zeolites were prepared via aqueous phase ion exchange with the aid of ultrasonication. Upon ultrasonication, the Cu + active centers were uniformly dispersed in the Y zeolites, penetrating the core of the zeolite particles in a very short time. In addition to enhancing the Cu dispersity, the ultrasonication treatment influenced the BET surface area, acid amount, Cu + /Cu 2+ ratio, and also had a relatively small impact on the Cu loading. Consequently, adequate exposure to ultrasonication was able to increase the conversion rate of methanol into dimethyl carbonate up to 11.4% with a comparable DMC selectivity of 23.7%. This methanol conversion is 2.65 times higher than that obtained without the ultrasonication treatment. Copyright © 2018 Elsevier B.V. All rights reserved.

Can cemented dual-mobility cups be used without a reinforcement device in cases of mild acetabular bone stock alteration in total hip arthroplasty?

PubMed

Haen, T X; Lonjon, G; Vandenbussche, E

2015-12-01

Cemented versions of dual-mobility cups (DMCs), helpful in cases of bone stock alteration, are usually used in association with a reinforcement device. To simplify the intervention in elderly subjects or those with a poor bone stock, the cups can be cemented directly into the bone, but the long-term result remains uncertain. We conducted a retrospective study in this population so as to: (1) assess whether cemented fixation of a DMC without a reinforcement device leads to a higher loosening rate, (2) confirm its efficacy in preventing dislocations in subjects at high risk of instability, and (3) measure the functional results. Cemented fixation of a DMC is reliable in cases of moderate alteration of bone stock. Sixty-four patients (66 hips) undergoing implantation of a cemented DMC (Saturne™) without a reinforcement device were included in this single-center retrospective study. Their mean age was 79.8 years (range, 40-95 years). The indications varied: hip osteoarthritis (30.3%), prosthesis revision (44.0%), and trauma (25.8%). The patients were evaluated radiologically and clinically at follow-up. The main evaluation criterion was the revision rate for aseptic loosening. Dislocations, the infection rate, and the Postel Merle d'Aubigné (PMA) score were noted. At the mean follow-up of 4.2 years, three (4.6%) patients had been lost to follow-up and 22 (33.3%) had died. There was one case of aseptic loosening (1.5%). Cup survival was 98% at 5 years (95%CI [94-100]). There were no dislocations. There was one revision for infection. The mean PMA score was 15.5 (range, 9-18). The frequency of acetabular loosening was comparable to the frequency in cemented DMCs with a reinforcement device. A cemented DMC without a reinforcement device is possible and is a simple and viable option when there is moderate bone stock alteration. IV, retrospective cohort study. Copyright © 2015 Elsevier Masson SAS. All rights reserved.

New data products available at the IRIS DMC

NASA Astrophysics Data System (ADS)

Trabant, C. M.; Bahavar, M.; Hutko, A.; Karstens, R.

2010-12-01

The research supported by the raw data from the observatories of NSF's EarthScope project are having tremendous impact on our understanding of the structure and geologic history of North America, how and why earthquakes occur and many other areas of modern geophysics. The IRIS Data Management Center (DMC) is the primary access point for EarthScope/USArray data and has embarked on a new effort to produce higher-level data products beyond raw time series in order to assist the community in extracting the highest value possible from these data. These new products will serve many purposes: stepping-stones for future research projects, data visualizations, research result comparisons and compilation of unique data sets as well as outreach material. To ensure community involvement in the development of new products the requirements and priorities are reviewed and approved by the IRIS Data Products Working Group (DPWG). Many new products are now available at the IRIS DMC. These include two event based products generated in near real time. 1) USArray Ground Motion Visualizations, routinely generated animations showing the both the vertical and horizontal seismic wavefields sweeping across the USArray Transportable Array from earthquakes around the world. 2) Event Plots, a suite of figures automatically generated following all M6.0+ events which include phase aligned record sections, global body wave envelope stacks, regional network vespagrams and source-time functions. 3) Earth Model Collaboration, a new web repository for community-supplied regional and global tomography models with the ability to preview, request and compare models. 4) EARS, the EarthScope Automated Receiver Survey, developed at the University of South Carolina, aims to calculate crustal thickness and bulk crustal properties beneath USArray stations as well as many other broadband stations whose data are archived at the IRIS DMC. 5) Archiving and distribution of Princeton 3D SEM and 1D synthetic seismograms generated for all Global CMT events. 6) Archiving and distribution of GPS displacement time series produced by the Plate Boundary Observatory. Other data products are under consideration and will be moved to the development pipeline once approved by the IRIS DPWG. Feedback on existing products and ideas for new products are welcome at any time.

Quasi-Monte Carlo Methods Applied to Tau-Leaping in Stochastic Biological Systems.

PubMed

Beentjes, Casper H L; Baker, Ruth E

2018-05-25

Quasi-Monte Carlo methods have proven to be effective extensions of traditional Monte Carlo methods in, amongst others, problems of quadrature and the sample path simulation of stochastic differential equations. By replacing the random number input stream in a simulation procedure by a low-discrepancy number input stream, variance reductions of several orders have been observed in financial applications. Analysis of stochastic effects in well-mixed chemical reaction networks often relies on sample path simulation using Monte Carlo methods, even though these methods suffer from typical slow [Formula: see text] convergence rates as a function of the number of sample paths N. This paper investigates the combination of (randomised) quasi-Monte Carlo methods with an efficient sample path simulation procedure, namely [Formula: see text]-leaping. We show that this combination is often more effective than traditional Monte Carlo simulation in terms of the decay of statistical errors. The observed convergence rate behaviour is, however, non-trivial due to the discrete nature of the models of chemical reactions. We explain how this affects the performance of quasi-Monte Carlo methods by looking at a test problem in standard quadrature.

COMPARISON OF MONTE CARLO METHODS FOR NONLINEAR RADIATION TRANSPORT

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

W. R. MARTIN; F. B. BROWN

2001-03-01

Five Monte Carlo methods for solving the nonlinear thermal radiation transport equations are compared. The methods include the well-known Implicit Monte Carlo method (IMC) developed by Fleck and Cummings, an alternative to IMC developed by Carter and Forest, an ''exact'' method recently developed by Ahrens and Larsen, and two methods recently proposed by Martin and Brown. The five Monte Carlo methods are developed and applied to the radiation transport equation in a medium assuming local thermodynamic equilibrium. Conservation of energy is derived and used to define appropriate material energy update equations for each of the methods. Details of the Montemore » Carlo implementation are presented, both for the random walk simulation and the material energy update. Simulation results for all five methods are obtained for two infinite medium test problems and a 1-D test problem, all of which have analytical solutions. Conclusions regarding the relative merits of the various schemes are presented.« less

Superfluidity, Bose-Einstein condensation, and structure in one-dimensional Luttinger liquids

NASA Astrophysics Data System (ADS)

Vranješ Markić, L.; Vrcan, H.; Zuhrianda, Z.; Glyde, H. R.

2018-01-01

We report diffusion Monte Carlo (DMC) and path integral Monte Carlo (PIMC) calculations of the properties of a one-dimensional (1D) Bose quantum fluid. The equation of state, the superfluid fraction ρS/ρ0 , the one-body density matrix n (x ) , the pair distribution function g (x ) , and the static structure factor S (q ) are evaluated. The aim is to test Luttinger liquid (LL) predictions for 1D fluids over a wide range of fluid density and LL parameter K . The 1D Bose fluid examined is a single chain of 4He atoms confined to a line in the center of a narrow nanopore. The atoms cannot exchange positions in the nanopore, the criterion for 1D. The fluid density is varied from the spinodal density where the 1D liquid is unstable to droplet formation to the density of bulk liquid 4He. In this range, K varies from K >2 at low density, where a robust superfluid is predicted, to K <0.5 , where fragile 1D superflow and solidlike peaks in S (q ) are predicted. For uniform pore walls, the ρS/ρ0 scales as predicted by LL theory. The n (x ) and g (x ) show long range oscillations and decay with x as predicted by LL theory. The amplitude of the oscillations is large at high density (small K ) and small at low density (large K ). The K values obtained from different properties agree well verifying the internal structure of LL theory. In the presence of disorder, the ρS/ρ0 does not scale as predicted by LL theory. A single vJ parameter in the LL theory that recovers LL scaling was not found. The one body density matrix (OBDM) in disorder is well predicted by LL theory. The "dynamical" superfluid fraction, ρSD/ρ0 , is determined. The physics of the deviation from LL theory in disorder and the "dynamical" ρSD/ρ0 are discussed.

Advanced Computational Methods for Monte Carlo Calculations

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

Brown, Forrest B.

This course is intended for graduate students who already have a basic understanding of Monte Carlo methods. It focuses on advanced topics that may be needed for thesis research, for developing new state-of-the-art methods, or for working with modern production Monte Carlo codes.

Vectorized Monte Carlo methods for reactor lattice analysis

NASA Technical Reports Server (NTRS)

Brown, F. B.

1984-01-01

Some of the new computational methods and equivalent mathematical representations of physics models used in the MCV code, a vectorized continuous-enery Monte Carlo code for use on the CYBER-205 computer are discussed. While the principal application of MCV is the neutronics analysis of repeating reactor lattices, the new methods used in MCV should be generally useful for vectorizing Monte Carlo for other applications. For background, a brief overview of the vector processing features of the CYBER-205 is included, followed by a discussion of the fundamentals of Monte Carlo vectorization. The physics models used in the MCV vectorized Monte Carlo code are then summarized. The new methods used in scattering analysis are presented along with details of several key, highly specialized computational routines. Finally, speedups relative to CDC-7600 scalar Monte Carlo are discussed.

Temperature control in a solar collector field using Filtered Dynamic Matrix Control.

PubMed

Lima, Daniel Martins; Normey-Rico, Julio Elias; Santos, Tito Luís Maia

2016-05-01

This paper presents the output temperature control of a solar collector field of a desalinization plant using the Filtered Dynamic Matrix Control (FDMC). The FDMC is a modified controller based on the Dynamic Matrix Control (DMC), a predictive control strategy widely used in industry. In the FDMC, a filter is used in the prediction error, which allows the modification of the robustness and disturbance rejection characteristics of the original algorithm. The implementation and tuning of the FDMC are simple and maintain the advantages of DMC. Several simulation results using a validated model of the solar plant are presented considering different scenarios. The results are also compared to nonlinear control techniques, showing that FDMC, if properly tuned, can yield similar results to more complex control algorithms. Copyright © 2015 ISA. Published by Elsevier Ltd. All rights reserved.

Direct Synthesis of Dimethyl Carbonate from Carbon Dioxide and Methanol at Room Temperature Using Imidazolium Hydrogen Carbonate Ionic Liquid as a Recyclable Catalyst and Dehydrant.

PubMed

Zhao, Tianxiang; Hu, Xingbang; Wu, Dongsheng; Li, Rui; Yang, Guoqiang; Wu, Youting

2017-05-09

The direct synthesis of dimethyl carbonate (DMC) from CO 2 and CH 3 OH was achieved at room temperature with 74 % CH 3 OH conversion in the presence of an imidazolium hydrogen carbonate ionic liquid ([C n C m Im][HCO 3 ]). Experimental and theoretical results reveal that [C n C m Im][HCO 3 ] can transform quickly into a CO 2 adduct, which serves as an effective catalyst and dehydrant. Its dehydration ability is reversible. The energy barrier of the rate-determining step for the DMC synthesis is only 21.7 kcal mol -1 . The ionic liquid can be reused easily without a significant loss of its catalytic and dehydrating ability. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Helical filaments of human Dmc1 protein on single-stranded DNA: a cautionary tale.

PubMed

Yu, Xiong; Egelman, Edward H

2010-08-20

Proteins in the RecA/Rad51/RadA family form nucleoprotein filaments on DNA that catalyze a strand exchange reaction as part of homologous genetic recombination. Because of the centrality of this system to many aspects of DNA repair, the generation of genetic diversity, and cancer when this system fails or is not properly regulated, these filaments have been the object of many biochemical and biophysical studies. A recent paper has argued that the human Dmc1 protein, a meiotic homolog of bacterial RecA and human Rad51, forms filaments on single-stranded DNA with approximately 9 subunits per turn in contrast to the filaments formed on double-stranded DNA with approximately 6.4 subunits per turn and that the stoichiometry of DNA binding is different between these two filaments. We show using scanning transmission electron microscopy that the Dmc1 filament formed on single-stranded DNA has a mass per unit length expected from approximately 6.5 subunits per turn. More generally, we show how ambiguities in helical symmetry determination can generate incorrect solutions and why one sometimes must use other techniques, such as biochemistry, metal shadowing, or scanning transmission electron microscopy, to resolve these ambiguities. While three-dimensional reconstruction of helical filaments from EM images is a powerful tool, the intrinsic ambiguities that may be present with limited resolution are not sufficiently appreciated. Copyright (c) 2010 Elsevier Ltd. All rights reserved.

Multi-scale curvature for automated identification of glaciated mountain landscapes

NASA Astrophysics Data System (ADS)

Prasicek, Günther; Otto, Jan-Christoph; Montgomery, David R.; Schrott, Lothar

2014-03-01

Erosion by glacial and fluvial processes shapes mountain landscapes in a long-recognized and characteristic way. Upland valleys incised by fluvial processes typically have a V-shaped cross-section with uniform and moderately steep slopes, whereas glacial valleys tend to have a U-shaped profile with a changing slope gradient. We present a novel regional approach to automatically differentiate between fluvial and glacial mountain landscapes based on the relation of multi-scale curvature and drainage area. Sample catchments are delineated and multiple moving window sizes are used to calculate per-cell curvature over a variety of scales ranging from the vicinity of the flow path at the valley bottom to catchment sections fully including valley sides. Single-scale curvature can take similar values for glaciated and non-glaciated catchments but a comparison of multi-scale curvature leads to different results according to the typical cross-sectional shapes. To adapt these differences for automated classification of mountain landscapes into areas with V- and U-shaped valleys, curvature values are correlated with drainage area and a new and simple morphometric parameter, the Difference of Minimum Curvature (DMC), is developed. At three study sites in the western United States the DMC thresholds determined from catchment analysis are used to automatically identify 5 × 5 km quadrats of glaciated and non-glaciated landscapes and the distinctions are validated by field-based geological and geomorphological maps. Our results demonstrate that DMC is a good predictor of glacial imprint, allowing automated delineation of glacially and fluvially incised mountain landscapes.

A distributed monitoring system for photovoltaic arrays based on a two-level wireless sensor network

NASA Astrophysics Data System (ADS)

Su, F. P.; Chen, Z. C.; Zhou, H. F.; Wu, L. J.; Lin, P. J.; Cheng, S. Y.; Li, Y. F.

2017-11-01

In this paper, a distributed on-line monitoring system based on a two-level wireless sensor network (WSN) is proposed for real time status monitoring of photovoltaic (PV) arrays to support the fine management and maintenance of PV power plants. The system includes the sensing nodes installed on PV modules (PVM), sensing and routing nodes installed on combiner boxes of PV sub-arrays (PVA), a sink node and a data management centre (DMC) running on a host computer. The first level WSN is implemented by the low-cost wireless transceiver nRF24L01, and it is used to achieve single hop communication between the PVM nodes and their corresponding PVA nodes. The second level WSN is realized by the CC2530 based ZigBee network for multi-hop communication among PVA nodes and the sink node. The PVM nodes are used to monitor the PVM working voltage and backplane temperature, and they send the acquired data to their PVA node via the nRF24L01 based first level WSN. The PVA nodes are used to monitor the array voltage, PV string current and environment irradiance, and they send the acquired and received data to the DMC via the ZigBee based second level WSN. The DMC is designed using the MATLAB GUIDE and MySQL database. Laboratory experiment results show that the system can effectively acquire, display, store and manage the operating and environment parameters of PVA in real time.

The Monte Carlo Method. Popular Lectures in Mathematics.

ERIC Educational Resources Information Center

Sobol', I. M.

The Monte Carlo Method is a method of approximately solving mathematical and physical problems by the simulation of random quantities. The principal goal of this booklet is to suggest to specialists in all areas that they will encounter problems which can be solved by the Monte Carlo Method. Part I of the booklet discusses the simulation of random…

Multilevel and quasi-Monte Carlo methods for uncertainty quantification in particle travel times through random heterogeneous porous media

NASA Astrophysics Data System (ADS)

Crevillén-García, D.; Power, H.

2017-08-01

In this study, we apply four Monte Carlo simulation methods, namely, Monte Carlo, quasi-Monte Carlo, multilevel Monte Carlo and multilevel quasi-Monte Carlo to the problem of uncertainty quantification in the estimation of the average travel time during the transport of particles through random heterogeneous porous media. We apply the four methodologies to a model problem where the only input parameter, the hydraulic conductivity, is modelled as a log-Gaussian random field by using direct Karhunen-Loéve decompositions. The random terms in such expansions represent the coefficients in the equations. Numerical calculations demonstrating the effectiveness of each of the methods are presented. A comparison of the computational cost incurred by each of the methods for three different tolerances is provided. The accuracy of the approaches is quantified via the mean square error.

Multilevel and quasi-Monte Carlo methods for uncertainty quantification in particle travel times through random heterogeneous porous media.

PubMed

Crevillén-García, D; Power, H

2017-08-01

In this study, we apply four Monte Carlo simulation methods, namely, Monte Carlo, quasi-Monte Carlo, multilevel Monte Carlo and multilevel quasi-Monte Carlo to the problem of uncertainty quantification in the estimation of the average travel time during the transport of particles through random heterogeneous porous media. We apply the four methodologies to a model problem where the only input parameter, the hydraulic conductivity, is modelled as a log-Gaussian random field by using direct Karhunen-Loéve decompositions. The random terms in such expansions represent the coefficients in the equations. Numerical calculations demonstrating the effectiveness of each of the methods are presented. A comparison of the computational cost incurred by each of the methods for three different tolerances is provided. The accuracy of the approaches is quantified via the mean square error.

Multilevel and quasi-Monte Carlo methods for uncertainty quantification in particle travel times through random heterogeneous porous media

PubMed Central

Power, H.

2017-01-01

In this study, we apply four Monte Carlo simulation methods, namely, Monte Carlo, quasi-Monte Carlo, multilevel Monte Carlo and multilevel quasi-Monte Carlo to the problem of uncertainty quantification in the estimation of the average travel time during the transport of particles through random heterogeneous porous media. We apply the four methodologies to a model problem where the only input parameter, the hydraulic conductivity, is modelled as a log-Gaussian random field by using direct Karhunen–Loéve decompositions. The random terms in such expansions represent the coefficients in the equations. Numerical calculations demonstrating the effectiveness of each of the methods are presented. A comparison of the computational cost incurred by each of the methods for three different tolerances is provided. The accuracy of the approaches is quantified via the mean square error. PMID:28878974

Data Management Coordinators (DMC)

EPA Pesticide Factsheets

The Regional Data Management Coordinators (DMCs) were identified to serve as the primary contact for each region for all Water Quality Framework activities. They will facilitate and communicate information to the necessary individuals at the region and tra

Recent advances and future prospects for Monte Carlo

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

Brown, Forrest B

2010-01-01

The history of Monte Carlo methods is closely linked to that of computers: The first known Monte Carlo program was written in 1947 for the ENIAC; a pre-release of the first Fortran compiler was used for Monte Carlo In 1957; Monte Carlo codes were adapted to vector computers in the 1980s, clusters and parallel computers in the 1990s, and teraflop systems in the 2000s. Recent advances include hierarchical parallelism, combining threaded calculations on multicore processors with message-passing among different nodes. With the advances In computmg, Monte Carlo codes have evolved with new capabilities and new ways of use. Production codesmore » such as MCNP, MVP, MONK, TRIPOLI and SCALE are now 20-30 years old (or more) and are very rich in advanced featUres. The former 'method of last resort' has now become the first choice for many applications. Calculations are now routinely performed on office computers, not just on supercomputers. Current research and development efforts are investigating the use of Monte Carlo methods on FPGAs. GPUs, and many-core processors. Other far-reaching research is exploring ways to adapt Monte Carlo methods to future exaflop systems that may have 1M or more concurrent computational processes.« less

Statistical Analysis of a Class: Monte Carlo and Multiple Imputation Spreadsheet Methods for Estimation and Extrapolation

ERIC Educational Resources Information Center

Fish, Laurel J.; Halcoussis, Dennis; Phillips, G. Michael

2017-01-01

The Monte Carlo method and related multiple imputation methods are traditionally used in math, physics and science to estimate and analyze data and are now becoming standard tools in analyzing business and financial problems. However, few sources explain the application of the Monte Carlo method for individuals and business professionals who are…

Real-time operation of the NSF EarthScope USArray Transportable Array

NASA Astrophysics Data System (ADS)

Astiz, L.; Eakins, J. A.; Vernon, F. L.; Martynov, V.; Newman, R. L.; Cox, T. A.; Mulder, T. L.; Busby, R. W.

2007-05-01

The Transportable Array (TA) component of USArray uses real-time telemetry to send data to the Array Network Facility (ANF) through a variety of satellite, mobile phone, wireless and wired communication links. The ANF is responsible for the timely delivery of metadata and waveform data to the IRIS DMC from the growing number of Transportable Array stations. The IRIS DMC makes these data available to the research community. The network has increased in size to 327 stations with 259 out of the 400 new TA sites installed (as of 28 February 2007). Starting in Fall 2007, equipment will start to roll from current stations to new locations to the east of the current footprint. Use of the Antelope software package has allowed the ANF to maintain and operate this extremely dynamic network configuration, facilitating the collection and transfer of data, the generation and merging of the metadata as well as the real-time monitoring of state of health of TA station data-loggers and their command and control. Four regional networks (ANZA, BDSN, SCSN, and UNR) as well as the USNSN contribute data to the Transportable Array in real-time. Although the real-time data flow to the IRIS DMC has been 93.4% over the last year, the ANF and the TA field teams have extended every effort and have managed to recover an additional 4.8% by recovering data from the local data storage device (Baler 14) at each station. Once the missing data is recovered, we then generate station-channel-day volume seed files, which are resent to the DMC to bring the total data recovery rate to 98.4%. The total network uptime is above 99%. Analyst review of automatic locations for the USArray network is being done at the ANF as part of the data quality monitoring strategy. All events are associated with the USGS and regional network bulletins. As of February 2007, around 13,000 weekly picks are being fully reviewed by analysts at the ANF and over 19,000 events have been recorded. We find a small percentage (about 10 %) of events that cannot be associated with existing bulletins. This information is used by the regional network operators to help them determine which TA stations may be beneficial to permanently add to their seismic networks. Operation of the USArray at the ANF has benefited by the real-time interface with the ORB and the Datascope database using PHP for display on the ANF website (http:anf.ucsd.edu) to provide station and system state-of- health information to field teams. Information available for all stations includes: location, maps, photographs, equipment deployed, communications, distribution of events recorded by each station, and displays of daily, weekly, and yearly state of health parameters as well as station noise spectra generated by the DMC.

CONTINUOUS-ENERGY MONTE CARLO METHODS FOR CALCULATING GENERALIZED RESPONSE SENSITIVITIES USING TSUNAMI-3D

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

Perfetti, Christopher M; Rearden, Bradley T

2014-01-01

This work introduces a new approach for calculating sensitivity coefficients for generalized neutronic responses to nuclear data uncertainties using continuous-energy Monte Carlo methods. The approach presented in this paper, known as the GEAR-MC method, allows for the calculation of generalized sensitivity coefficients for multiple responses in a single Monte Carlo calculation with no nuclear data perturbations or knowledge of nuclear covariance data. The theory behind the GEAR-MC method is presented here, and proof of principle is demonstrated by using the GEAR-MC method to calculate sensitivity coefficients for responses in several 3D, continuous-energy Monte Carlo applications.

Bayesian statistics and Monte Carlo methods

NASA Astrophysics Data System (ADS)

Koch, K. R.

2018-03-01

The Bayesian approach allows an intuitive way to derive the methods of statistics. Probability is defined as a measure of the plausibility of statements or propositions. Three rules are sufficient to obtain the laws of probability. If the statements refer to the numerical values of variables, the so-called random variables, univariate and multivariate distributions follow. They lead to the point estimation by which unknown quantities, i.e. unknown parameters, are computed from measurements. The unknown parameters are random variables, they are fixed quantities in traditional statistics which is not founded on Bayes' theorem. Bayesian statistics therefore recommends itself for Monte Carlo methods, which generate random variates from given distributions. Monte Carlo methods, of course, can also be applied in traditional statistics. The unknown parameters, are introduced as functions of the measurements, and the Monte Carlo methods give the covariance matrix and the expectation of these functions. A confidence region is derived where the unknown parameters are situated with a given probability. Following a method of traditional statistics, hypotheses are tested by determining whether a value for an unknown parameter lies inside or outside the confidence region. The error propagation of a random vector by the Monte Carlo methods is presented as an application. If the random vector results from a nonlinearly transformed vector, its covariance matrix and its expectation follow from the Monte Carlo estimate. This saves a considerable amount of derivatives to be computed, and errors of the linearization are avoided. The Monte Carlo method is therefore efficient. If the functions of the measurements are given by a sum of two or more random vectors with different multivariate distributions, the resulting distribution is generally not known. TheMonte Carlo methods are then needed to obtain the covariance matrix and the expectation of the sum.

Accurate dipole moment curve and non-adiabatic effects on the high resolution spectroscopic properties of the LiH molecule

NASA Astrophysics Data System (ADS)

Diniz, Leonardo G.; Kirnosov, Nikita; Alijah, Alexander; Mohallem, José R.; Adamowicz, Ludwik

2016-04-01

A very accurate dipole moment curve (DMC) for the ground X1Σ+ electronic state of the 7LiH molecule is reported. It is calculated with the use of all-particle explicitly correlated Gaussian functions with shifted centers. The DMC - the most accurate to our knowledge - and the corresponding highly accurate potential energy curve are used to calculate the transition energies, the transition dipole moments, and the Einstein coefficients for the rovibrational transitions with ΔJ = - 1 and Δv ⩽ 5 . The importance of the non-adiabatic effects in determining these properties is evaluated using the model of a vibrational R-dependent effective reduced mass in the rovibrational calculations introduced earlier (Diniz et al., 2015). The results of the present calculations are used to assess the quality of the two complete linelists of 7LiH available in the literature.

Overview of a Preliminary Destination Mission Concept for a Human Orbital Mission to the Martial Moons

NASA Technical Reports Server (NTRS)

Mazanek, D. D.; Abell, P. A.; Antol, J.; Barbee, B. W.; Beaty, D. W.; Bass, D. S.; Castillo-Rogez, J. C.; Coan, D. A.; Colaprete, A.; Daugherty, K. J.;

Inducing Proactive Control Shifts in the AX-CPT

PubMed Central

Gonthier, Corentin; Macnamara, Brooke N.; Chow, Michael; Conway, Andrew R. A.; Braver, Todd S.

2016-01-01

The Dual Mechanisms of Control (DMC) account (Braver, 2012) proposes two distinct mechanisms of cognitive control, proactive and reactive. This account has been supported by a large number of studies using the AX-CPT paradigm that have demonstrated not only between-group differences, but also within-subjects variability in the use of the two control mechanisms. Yet there has been little investigation of task manipulations that can experimentally modulate the use of proactive control in healthy young adults; such manipulations could be useful to better understand the workings of cognitive control mechanisms. In the current study, a series of three experiments demonstrate how individuals can be systematically biased toward and away from the utilization of proactive control, via strategy training and no-go manipulations, respectively. These results provide increased support for the DMC framework, and provide a new basis from which to examine group-based differences and neural mechanisms underlying the two control modes. PMID:27920741

Effectiveness of Culturally Appropriate Adaptations to Juvenile Justice Services

PubMed Central

Vergara, Andrew T.; Kathuria, Parul; Woodmass, Kyler; Janke, Robert; Wells, Susan J.

2017-01-01

Despite efforts to increase cultural competence of services within juvenile justice systems, disproportional minority contact (DMC) persists throughout Canada and the United States. Commonly cited approaches to decreasing DMC include large-scale systemic changes as well as enhancement of the cultural relevance and responsiveness of services delivered. Cultural adaptations to service delivery focus on prevention, decision-making, and treatment services to reduce initial contact, minimize unnecessary restraint, and reduce recidivism. Though locating rigorous testing of these approaches compared to standard interventions is difficult, this paper identifies and reports on such research. The Cochrane guidelines for systematic literature reviews and meta-analyses served as a foundation for study methodology. Databases such as Legal Periodicals and Books were searched through June 2015. Three studies were sufficiently rigorous to identify the effect of the cultural adaptations, and three studies that are making potentially important contributions to the field were also reviewed. PMID:29468092

Diaphragmatic lymphatic vessel behavior during local skeletal muscle contraction.

PubMed

Moriondo, Andrea; Solari, Eleonora; Marcozzi, Cristiana; Negrini, Daniela

2015-02-01

The mechanism through which the stresses developed in the diaphragmatic tissue during skeletal muscle contraction sustain local lymphatic function was studied in 10 deeply anesthetized, tracheotomized adult Wistar rats whose diaphragm was exposed after thoracotomy. To evaluate the direct effect of skeletal muscle contraction on the hydraulic intraluminal lymphatic pressures (Plymph) and lymphatic vessel geometry, the maximal contraction of diaphragmatic fibers adjacent to a lymphatic vessel was elicited by injection of 9.2 nl of 1 M KCl solution among diaphragmatic fibers while Plymph was recorded through micropuncture and vessel geometry via stereomicroscopy video recording. In lymphatics oriented perpendicularly to the longitudinal axis of muscle fibers and located at <300 μm from KCl injection, vessel diameter at maximal skeletal muscle contraction (Dmc) decreased to 61.3 ± 1.4% of the precontraction value [resting diameter (Drest)]; however, if injection was at >900 μm from the vessel, Dmc enlarged to 131.1 ± 2.3% of Drest. In vessels parallel to muscle fibers, Dmc increased to 122.8 ± 2.9% of Drest. During contraction, Plymph decreased as much as 22.5 ± 2.6 cmH2O in all submesothelial superficial vessels, whereas it increased by 10.7 ± 5.1 cmH2O in deeper vessels running perpendicular to contracting muscle fibers. Hence, the three-dimensional arrangement of the diaphragmatic lymphatic network seems to be finalized to efficiently exploit the stresses exerted by muscle fibers during the contracting inspiratory phase to promote lymph formation in superficial submesothelial lymphatics and its further propulsion in deeper intramuscular vessels. Copyright © 2015 the American Physiological Society.

Multi-scale curvature for automated identification of glaciated mountain landscapes☆

PubMed Central

Prasicek, Günther; Otto, Jan-Christoph; Montgomery, David R.; Schrott, Lothar

2014-01-01

Erosion by glacial and fluvial processes shapes mountain landscapes in a long-recognized and characteristic way. Upland valleys incised by fluvial processes typically have a V-shaped cross-section with uniform and moderately steep slopes, whereas glacial valleys tend to have a U-shaped profile with a changing slope gradient. We present a novel regional approach to automatically differentiate between fluvial and glacial mountain landscapes based on the relation of multi-scale curvature and drainage area. Sample catchments are delineated and multiple moving window sizes are used to calculate per-cell curvature over a variety of scales ranging from the vicinity of the flow path at the valley bottom to catchment sections fully including valley sides. Single-scale curvature can take similar values for glaciated and non-glaciated catchments but a comparison of multi-scale curvature leads to different results according to the typical cross-sectional shapes. To adapt these differences for automated classification of mountain landscapes into areas with V- and U-shaped valleys, curvature values are correlated with drainage area and a new and simple morphometric parameter, the Difference of Minimum Curvature (DMC), is developed. At three study sites in the western United States the DMC thresholds determined from catchment analysis are used to automatically identify 5 × 5 km quadrats of glaciated and non-glaciated landscapes and the distinctions are validated by field-based geological and geomorphological maps. Our results demonstrate that DMC is a good predictor of glacial imprint, allowing automated delineation of glacially and fluvially incised mountain landscapes. PMID:24748703

Fission matrix-based Monte Carlo criticality analysis of fuel storage pools

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

Farlotti, M.; Ecole Polytechnique, Palaiseau, F 91128; Larsen, E. W.

2013-07-01

Standard Monte Carlo transport procedures experience difficulties in solving criticality problems in fuel storage pools. Because of the strong neutron absorption between fuel assemblies, source convergence can be very slow, leading to incorrect estimates of the eigenvalue and the eigenfunction. This study examines an alternative fission matrix-based Monte Carlo transport method that takes advantage of the geometry of a storage pool to overcome this difficulty. The method uses Monte Carlo transport to build (essentially) a fission matrix, which is then used to calculate the criticality and the critical flux. This method was tested using a test code on a simplemore » problem containing 8 assemblies in a square pool. The standard Monte Carlo method gave the expected eigenfunction in 5 cases out of 10, while the fission matrix method gave the expected eigenfunction in all 10 cases. In addition, the fission matrix method provides an estimate of the error in the eigenvalue and the eigenfunction, and it allows the user to control this error by running an adequate number of cycles. Because of these advantages, the fission matrix method yields a higher confidence in the results than standard Monte Carlo. We also discuss potential improvements of the method, including the potential for variance reduction techniques. (authors)« less

Random Numbers and Monte Carlo Methods

NASA Astrophysics Data System (ADS)

Scherer, Philipp O. J.

Many-body problems often involve the calculation of integrals of very high dimension which cannot be treated by standard methods. For the calculation of thermodynamic averages Monte Carlo methods are very useful which sample the integration volume at randomly chosen points. After summarizing some basic statistics, we discuss algorithms for the generation of pseudo-random numbers with given probability distribution which are essential for all Monte Carlo methods. We show how the efficiency of Monte Carlo integration can be improved by sampling preferentially the important configurations. Finally the famous Metropolis algorithm is applied to classical many-particle systems. Computer experiments visualize the central limit theorem and apply the Metropolis method to the traveling salesman problem.

Antioxidant and cytotoxic activities of Dendrobium moniliforme extracts and the detection of related compounds by GC-MS.

PubMed

Paudel, Mukti Ram; Chand, Mukesh Babu; Pant, Basant; Pant, Bijaya

2018-04-23

The medicinal orchid Dendrobium moniliforme contains water-soluble polysaccharides, phenanthrenes, bibenzyl derivatives, and polyphenol compounds. This study explored the antioxidant and cytotoxic activities of D. moniliforme extracts and detected their bioactive compounds. Plant material was collected from the Daman of Makawanpur district in central Nepal. Plant extracts were prepared from stems using hexane, chloroform, acetone, ethanol and methanol. The total polyphenol content (TPC) in each extract was determined using Folin-Ciocalteu's reagent and the total flavonoid content (TFC) in each extract was determined using the aluminium chloride method. The in vitro antioxidant and cytotoxic activities of each extract were determined using DPPH (2,2-diphenyl-1-picrylhydrazyl) and MTT (3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide) assays respectively. Gas chromatography and mass spectrometry (GC-MS) analysis was used to detect bioactive compounds. TPC content was highest (116.65 μg GAE/mg of extract) in D. moniliforme chloroform extract (DMC) and TFC content was highest (116.67 μg QE/mg of extract) in D. moniliforme acetone extract (DMA). D. moniliforme hexane extract (DMH) extract showed the highest percentage of DPPH radical scavenging activity (94.48%), followed closely by D. moniliforme ethanol extract (DME) (94.45%), DMA (93.71%) and DMC (94.35%) at 800 μg/ml concentration. The antioxidant capacities of DMC, DMA, DMH and DME, which were measured in IC 50 values, were much lower 42.39 μg/ml, 49.56 μg/ml, 52.68 μg/ml, and 58.77 μg/ml respectively than the IC 50 of D. moniliforme methanol extract (DMM) (223.15 μg/ml). DMM at the concentration of 800 μg/ml most inhibited the growth of HeLa cells (78.68%) and DME at the same concentration most inhibited the growth of U251 cells (51.95%). The cytotoxic capacity (IC 50 ) of DMM against HeLa cells was 155.80 μg/ml of extract and that of DME against the U251 cells was 772.50 μg/ml of extract. A number of bioactive compounds were detected in both DME and DMM. The fact that plant extract of D. moniliforme has a number of bioactive compounds which showed antioxidant and cytotoxic activities suggests the potential pharmacological importance of this plant.

Provider reported barriers and solutions to improve testing among tuberculosis patients ‘eligible for drug susceptibility test’: A qualitative study from programmatic setting in India

PubMed Central

Parmar, Malik; Verma, Manoj; Desikan, Prabha; Khan, Sheeba Naz; Kumar, Ajay M. V.

2018-01-01

Background In a study conducted in Bhopal district (a setting with facility for molecular drug susceptibility testing (DST)) located in central India in 2014–15, we found high levels of pre-diagnosis attrition among patients with presumptive multi drug-resistant tuberculosis (MDR-TB)–meaning TB patients who were eligible for DST, were not being tested. Objectives In this study, we explored the health care provider perspectives into barriers and suggested solutions for improving DST. Methods This was a descriptive qualitative study. One to one interviews (n = 10) and focus group discussions (n = 2) with experienced key informants involved in programmatic management of DR-TB were conducted in April 2017. Manual descriptive thematic analysis was performed. Results The key barriers reported were a) lack of or delay in identification of patients eligible for DST because of using treatment register as the source for identifying patients b) lack of assured specimen transport after patient identification and c) lack of tracking. Extra pulmonary TB patients were not getting identified as eligible for DST. Solutions suggested by the health care providers were i) generation of unique identifier at identification in designated microscopy center (DMC), immediate intimation of unique identifier to district and regular monitoring by senior TB laboratory and senior treatment supervisors of patients eligible for DST that were missed; ii) documentation of unique identifier at each step of cascade; iii) use of human carriers/couriers to transport specimen from DMCs especially in rural areas; and iv) routine entry of all presumptive extra-pulmonary TB specimen, as far as possible, in DMC laboratory register. Conclusion Lack of assured specimen transport and lack of accountability for tracking patient after identification and referral were the key barriers. The identification of patients eligible for DST among microbiologically confirmed TB at the time of diagnosis and among clinically confirmed TB at the time of treatment initiation is the key. Use of unique identifier at identification and its use to ensure cohort wise tracking has to be complemented with specimen transport support and prompt feedback to the DMC. The study has implications to improve detection of MDR-TB among diagnosed/notified TB patients. PMID:29677210

Easy access to geophysical data sets at the IRIS Data Management Center

NASA Astrophysics Data System (ADS)

Trabant, C.; Ahern, T.; Suleiman, Y.; Karstens, R.; Weertman, B.

2012-04-01

At the IRIS Data Management Center (DMC) we primarily manage seismological data but also have other geophysical data sets for related fields including atmospheric pressure and gravity measurements and higher level data products derived from raw data. With a few exceptions all data managed by the IRIS DMC are openly available and we serve an international research audience. These data are available via a number of different mechanisms from batch requests submitted through email, web interfaces, near real time streams and more recently web services. Our initial suite of web services offer access to almost all of the raw data and associated metadata managed at the DMC. In addition, we offer services that apply processing to the data before it is sent to the user. Web service technologies are ubiquitous with support available in nearly every programming language and operating system. By their nature web services are programmatic interfaces, but by choosing a simple subset of web service methods we make our data available to a very broad user base. These interfaces will be usable by professional developers as well as non-programmers. Whenever possible we chose open and recognized standards. The data returned to the user is in a variety of formats depending on type, including FDSN SEED, QuakeML, StationXML, ASCII, PNG images and in some cases where no appropriate standard could be found a customized XML format. To promote easy access to seismological data for all researchers we are coordinating with international partners to define web service interfaces standards. Additionally we are working with key partners in Europe to complete the initial implementation of these services. Once a standard has been adopted and implemented at multiple data centers researchers will be able to use the same request tools to access data across multiple data centers. The web services that apply on-demand processing to requested data include the capability to apply instrument corrections and format translations which ultimately allows more researchers to use the data without knowledge of specific data and metadata formats. In addition to serving as a new platform on top of which research scientists will build advanced processing tools we anticipate that they will result in more data being accessible by more users.

Accelerated Monte Carlo Simulation for Safety Analysis of the Advanced Airspace Concept

NASA Technical Reports Server (NTRS)

Thipphavong, David

2010-01-01

Safe separation of aircraft is a primary objective of any air traffic control system. An accelerated Monte Carlo approach was developed to assess the level of safety provided by a proposed next-generation air traffic control system. It combines features of fault tree and standard Monte Carlo methods. It runs more than one order of magnitude faster than the standard Monte Carlo method while providing risk estimates that only differ by about 10%. It also preserves component-level model fidelity that is difficult to maintain using the standard fault tree method. This balance of speed and fidelity allows sensitivity analysis to be completed in days instead of weeks or months with the standard Monte Carlo method. Results indicate that risk estimates are sensitive to transponder, pilot visual avoidance, and conflict detection failure probabilities.

Physical Principle for Generation of Randomness

NASA Technical Reports Server (NTRS)

Zak, Michail

2009-01-01

A physical principle (more precisely, a principle that incorporates mathematical models used in physics) has been conceived as the basis of a method of generating randomness in Monte Carlo simulations. The principle eliminates the need for conventional random-number generators. The Monte Carlo simulation method is among the most powerful computational methods for solving high-dimensional problems in physics, chemistry, economics, and information processing. The Monte Carlo simulation method is especially effective for solving problems in which computational complexity increases exponentially with dimensionality. The main advantage of the Monte Carlo simulation method over other methods is that the demand on computational resources becomes independent of dimensionality. As augmented by the present principle, the Monte Carlo simulation method becomes an even more powerful computational method that is especially useful for solving problems associated with dynamics of fluids, planning, scheduling, and combinatorial optimization. The present principle is based on coupling of dynamical equations with the corresponding Liouville equation. The randomness is generated by non-Lipschitz instability of dynamics triggered and controlled by feedback from the Liouville equation. (In non-Lipschitz dynamics, the derivatives of solutions of the dynamical equations are not required to be bounded.)

Hydrogen molecules inside fullerene C70: quantum dynamics, energetics, maximum occupancy, and comparison with C60.

PubMed

Sebastianelli, Francesco; Xu, Minzhong; Bacić, Zlatko; Lawler, Ronald; Turro, Nicholas J

2010-07-21

Recent synthesis of the endohedral complexes of C(70) and its open-cage derivative with one and two H(2) molecules has opened the path for experimental and theoretical investigations of the unique dynamic, spectroscopic, and other properties of systems with multiple hydrogen molecules confined inside a nanoscale cavity. Here we report a rigorous theoretical study of the dynamics of the coupled translational and rotational motions of H(2) molecules in C(70) and C(60), which are highly quantum mechanical. Diffusion Monte Carlo (DMC) calculations were performed for up to three para-H(2) (p-H(2)) molecules encapsulated in C(70) and for one and two p-H(2) molecules inside C(60). These calculations provide a quantitative description of the ground-state properties, energetics, and the translation-rotation (T-R) zero-point energies (ZPEs) of the nanoconfined p-H(2) molecules and of the spatial distribution of two p-H(2) molecules in the cavity of C(70). The energy of the global minimum on the intermolecular potential energy surface (PES) is negative for one and two H(2) molecules in C(70) but has a high positive value when the third H(2) is added, implying that at most two H(2) molecules can be stabilized inside C(70). By the same criterion, in the case of C(60), only the endohedral complex with one H(2) molecule is energetically stable. Our results are consistent with the fact that recently both (H(2))(n)@C(70) (n = 1, 2) and H(2)@C(60) were prepared, but not (H(2))(3)@C(70) or (H(2))(2)@C(60). The ZPE of the coupled T-R motions, from the DMC calculations, grows rapidly with the number of caged p-H(2) molecules and is a significant fraction of the well depth of the intermolecular PES, 11% in the case of p-H(2)@C(70) and 52% for (p-H(2))(2)@C(70). Consequently, the T-R ZPE represents a major component of the energetics of the encapsulated H(2) molecules. The inclusion of the ZPE nearly doubles the energy by which (p-H(2))(3)@C(70) is destabilized and increases by 66% the energetic destabilization of (p-H(2))(2)@C(60). For these reasons, the T-R ZPE has to be calculated accurately and taken into account for reliable theoretical predictions regarding the stability of the endohedral fullerene complexes with hydrogen molecules and their maximum H(2) content.

Hybrid Monte Carlo/deterministic methods for radiation shielding problems

NASA Astrophysics Data System (ADS)

Becker, Troy L.

For the past few decades, the most common type of deep-penetration (shielding) problem simulated using Monte Carlo methods has been the source-detector problem, in which a response is calculated at a single location in space. Traditionally, the nonanalog Monte Carlo methods used to solve these problems have required significant user input to generate and sufficiently optimize the biasing parameters necessary to obtain a statistically reliable solution. It has been demonstrated that this laborious task can be replaced by automated processes that rely on a deterministic adjoint solution to set the biasing parameters---the so-called hybrid methods. The increase in computational power over recent years has also led to interest in obtaining the solution in a region of space much larger than a point detector. In this thesis, we propose two methods for solving problems ranging from source-detector problems to more global calculations---weight windows and the Transform approach. These techniques employ sonic of the same biasing elements that have been used previously; however, the fundamental difference is that here the biasing techniques are used as elements of a comprehensive tool set to distribute Monte Carlo particles in a user-specified way. The weight window achieves the user-specified Monte Carlo particle distribution by imposing a particular weight window on the system, without altering the particle physics. The Transform approach introduces a transform into the neutron transport equation, which results in a complete modification of the particle physics to produce the user-specified Monte Carlo distribution. These methods are tested in a three-dimensional multigroup Monte Carlo code. For a basic shielding problem and a more realistic one, these methods adequately solved source-detector problems and more global calculations. Furthermore, they confirmed that theoretical Monte Carlo particle distributions correspond to the simulated ones, implying that these methods can be used to achieve user-specified Monte Carlo distributions. Overall, the Transform approach performed more efficiently than the weight window methods, but it performed much more efficiently for source-detector problems than for global problems.

Quantum Gibbs ensemble Monte Carlo

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

Fantoni, Riccardo, E-mail: rfantoni@ts.infn.it; Moroni, Saverio, E-mail: moroni@democritos.it

We present a path integral Monte Carlo method which is the full quantum analogue of the Gibbs ensemble Monte Carlo method of Panagiotopoulos to study the gas-liquid coexistence line of a classical fluid. Unlike previous extensions of Gibbs ensemble Monte Carlo to include quantum effects, our scheme is viable even for systems with strong quantum delocalization in the degenerate regime of temperature. This is demonstrated by an illustrative application to the gas-superfluid transition of {sup 4}He in two dimensions.

Radiative transfer modelling inside thermal protection system using hybrid homogenization method for a backward Monte Carlo method coupled with Mie theory

NASA Astrophysics Data System (ADS)

Le Foll, S.; André, F.; Delmas, A.; Bouilly, J. M.; Aspa, Y.

2012-06-01

A backward Monte Carlo method for modelling the spectral directional emittance of fibrous media has been developed. It uses Mie theory to calculate the radiative properties of single fibres, modelled as infinite cylinders, and the complex refractive index is computed by a Drude-Lorenz model for the dielectric function. The absorption and scattering coefficient are homogenised over several fibres, but the scattering phase function of a single one is used to determine the scattering direction of energy inside the medium. Sensitivity analysis based on several Monte Carlo results has been performed to estimate coefficients for a Multi-Linear Model (MLM) specifically developed for inverse analysis of experimental data. This model concurs with the Monte Carlo method and is highly computationally efficient. In contrast, the surface emissivity model, which assumes an opaque medium, shows poor agreement with the reference Monte Carlo calculations.

Markov Chain Monte Carlo Methods for Bayesian Data Analysis in Astronomy

NASA Astrophysics Data System (ADS)

Sharma, Sanjib

2017-08-01

Markov Chain Monte Carlo based Bayesian data analysis has now become the method of choice for analyzing and interpreting data in almost all disciplines of science. In astronomy, over the last decade, we have also seen a steady increase in the number of papers that employ Monte Carlo based Bayesian analysis. New, efficient Monte Carlo based methods are continuously being developed and explored. In this review, we first explain the basics of Bayesian theory and discuss how to set up data analysis problems within this framework. Next, we provide an overview of various Monte Carlo based methods for performing Bayesian data analysis. Finally, we discuss advanced ideas that enable us to tackle complex problems and thus hold great promise for the future. We also distribute downloadable computer software (available at https://github.com/sanjibs/bmcmc/ ) that implements some of the algorithms and examples discussed here.

Monte Carlo simulation for kinetic chemotaxis model: An application to the traveling population wave

NASA Astrophysics Data System (ADS)

Yasuda, Shugo

2017-02-01

A Monte Carlo simulation of chemotactic bacteria is developed on the basis of the kinetic model and is applied to a one-dimensional traveling population wave in a microchannel. In this simulation, the Monte Carlo method, which calculates the run-and-tumble motions of bacteria, is coupled with a finite volume method to calculate the macroscopic transport of the chemical cues in the environment. The simulation method can successfully reproduce the traveling population wave of bacteria that was observed experimentally and reveal the microscopic dynamics of bacterium coupled with the macroscopic transports of the chemical cues and bacteria population density. The results obtained by the Monte Carlo method are also compared with the asymptotic solution derived from the kinetic chemotaxis equation in the continuum limit, where the Knudsen number, which is defined by the ratio of the mean free path of bacterium to the characteristic length of the system, vanishes. The validity of the Monte Carlo method in the asymptotic behaviors for small Knudsen numbers is numerically verified.

Monte Carlo Calculations of Polarized Microwave Radiation Emerging from Cloud Structures

NASA Technical Reports Server (NTRS)

Kummerow, Christian; Roberti, Laura

1998-01-01

The last decade has seen tremendous growth in cloud dynamical and microphysical models that are able to simulate storms and storm systems with very high spatial resolution, typically of the order of a few kilometers. The fairly realistic distributions of cloud and hydrometeor properties that these models generate has in turn led to a renewed interest in the three-dimensional microwave radiative transfer modeling needed to understand the effect of cloud and rainfall inhomogeneities upon microwave observations. Monte Carlo methods, and particularly backwards Monte Carlo methods have shown themselves to be very desirable due to the quick convergence of the solutions. Unfortunately, backwards Monte Carlo methods are not well suited to treat polarized radiation. This study reviews the existing Monte Carlo methods and presents a new polarized Monte Carlo radiative transfer code. The code is based on a forward scheme but uses aliasing techniques to keep the computational requirements equivalent to the backwards solution. Radiative transfer computations have been performed using a microphysical-dynamical cloud model and the results are presented together with the algorithm description.

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

Not Available

This program summary describes each of the DOE's Biomass Energy System's projects funded or in existence during fiscal year 1979 and reflects their status as of September 30, 1979. The summary provides an overview of the ongoing research, development, and demonstration efforts of the preceding fiscal year as well. (DMC)

Study of multi-dimensional radiative energy transfer in molecular gases

NASA Technical Reports Server (NTRS)

Liu, Jiwen; Tiwari, S. N.

1993-01-01

The Monte Carlo method (MCM) is applied to analyze radiative heat transfer in nongray gases. The nongray model employed is based on the statistical arrow band model with an exponential-tailed inverse intensity distribution. Consideration of spectral correlation results in some distinguishing features of the Monte Carlo formulations. Validation of the Monte Carlo formulations has been conducted by comparing results of this method with other solutions. Extension of a one-dimensional problem to a multi-dimensional problem requires some special treatments in the Monte Carlo analysis. Use of different assumptions results in different sets of Monte Carlo formulations. The nongray narrow band formulations provide the most accurate results.

Biological Implications in Cassava for the Production of Amylose-Free Starch: Impact on Root Yield and Related Traits

PubMed Central

Karlström, Amanda; Calle, Fernando; Salazar, Sandra; Morante, Nelson; Dufour, Dominique; Ceballos, Hernán

2016-01-01

Cassava (Manihot esculenta, Crantz) is an important food security crop, but it is becoming an important raw material for different industrial applications. Cassava is the second most important source of starch worldwide. Novel starch properties are of interest to the starch industry, and one them is the recently identified amylose-free (waxy) cassava starch. Waxy mutants have been found in different crops and have been often associated with a yield penalty. There are ongoing efforts to develop commercial cassava varieties with amylose-free starch. However, little information is available regarding the biological and agronomic implications of starch mutations in cassava, nor in other root and tuber crops. In this study, siblings from eight full-sib families, segregating for the waxy trait, were used to determine if the mutation has implications for yield, dry matter content (DMC) and harvest index in cassava. A total of 87 waxy and 87 wild-type starch genotypes from the eight families were used in the study. The only significant effect of starch type was on DMC (p < 0.01), with waxy clones having a 0.8% lower content than their wild type counterparts. There was no effect of starch type on fresh root yield (FRY), adjusted FRY and harvest index. It is not clear if lower DMC is a pleiotropic effect of the waxy starch mutation or else the result of linked genes introgressed along with the mutation. It is expected that commercial waxy cassava varieties will have competitive FRYs but special efforts will be required to attain adequate DMCs. This study contributes to the limited knowledge available of the impact of starch mutations on the agronomic performance of root and tuber crops. PMID:27242813

Data management of clinical trials during an outbreak of Ebola virus disease.

PubMed

Hossmann, Stefanie; Haynes, Alan G; Spoerri, Adrian; Diatta, Ibrahima Dina; Aboubacar, Barry; Egger, Matthias; Rintelen, Felix; Trelle, Sven

2017-10-23

Clinical trial data management (DM) conducted during outbreaks like that of Ebola virus disease (EVD) in West Africa, 2014-2016, has to adapt to specific, unique circumstances. CTU Bern was asked to set up a safe data capture/management system that could be launched within a few weeks and cover two different vaccine trials. This article describes some of the challenges we faced and our solutions during the two different trials. Setting up a DM system was split into four phases/tasks: (1) quick set-up of the (electronic) data capture system (EDC) and mobile infrastructure in Bern, (2) moving the EDC and infrastructure to Conakry, Guinea and implementation of a local data management centre (DMC), (3) running the DMC, and (4) data cleaning. The DMC had to meet the following criteria: (1) quick implementation, (2) efficient maintenance and handling of data, and (3) procedures to guarantee data quality. The EDC (REDCap) was setup as a local area network. In order to ensure high data quality, double data entry, and then review of inconsistencies and offline plausibility checks were implemented. From the start of CTU Bern's involvement to the productive EDC took 11 weeks. It was necessary to adapt processes for dealing with data continuously throughout the trial conduct phase. The data management team processed 171,794 case report form pages from a total of 14,203 participants in the period between March and December 2015. Data management is a key task supporting trial conduct. For trials in emergency situations, many of our approaches are suitable, but we also provide a list of aspects that might be done differently. Copyright © 2017. Published by Elsevier Ltd.

Use of the Delay-Tolerant Networking Bundle Protocol from Space

NASA Technical Reports Server (NTRS)

Wood, Lloyd; Ivancic, William D.; Eddy, Wesley M.; Stewart, Dave; Northam, James; Jackson, Chris; daSilvaCuriel, Alex

2009-01-01

The Disaster Monitoring Constellation (DMC), constructed by Survey Satellite Technology Ltd (SSTL), is a multisatellite Earth-imaging low-Earth-orbit sensor network where captured image swaths are stored onboard each satellite and later downloaded from the satellite payloads to a ground station. Store-and-forward of images with capture and later download gives each satellite the characteristics of a node in a Delay/Disruption Tolerant Network (DTN). Originally developed for the Interplanetary Internet, DTNs are now under investigation in an Internet Research Task Force (IRTF) DTN research group (RG), which has developed a bundle architecture and protocol. The DMC is currently unique in its adoption of the Internet Protocol (IP) for its imaging payloads and for satellite command and control, based around reuse of commercial networking and link protocols. These satellites use of IP has enabled earlier experiments with the Cisco router in Low Earth Orbit (CLEO) onboard the constellation's UK-DMC satellite. Earth images are downloaded from the satellites using a custom IPbased high-speed transfer protocol developed by SSTL, Saratoga, which tolerates unusual link environments. Saratoga has been documented in the Internet Engineering Task Force (IETF) for wider adoption. We experiment with use of DTNRG bundle concepts onboard the UKDMC satellite, by examining how Saratoga can be used as a DTN convergence layer to carry the DTNRG Bundle Protocol, so that sensor images can be delivered to ground stations and beyond as bundles. This is the first successful use of the DTNRG Bundle Protocol in a space environment. We use our practical experience to examine the strengths and weaknesses of the Bundle Protocol for DTN use, paying attention to fragmentation, custody transfer, and reliability issues.

The CpG island encompassing the promoter and first exon of human DNMT3L gene is a PcG/TrX response element (PRE).

PubMed

Basu, Amitava; Dasari, Vasanthi; Mishra, Rakesh K; Khosla, Sanjeev

2014-01-01

DNMT3L, a member of DNA methyltransferases family, is present only in mammals. As it provides specificity to the action of de novo methyltransferases, DNMT3A and DNMT3B and interacts with histone H3, DNMT3L has been invoked as the molecule that can read the histone code and translate it into DNA methylation. It plays an important role in the initiation of genomic imprints during gametogenesis and in nuclear reprogramming. With important functions attributed to it, it is imperative that the DNMT3L expression is tightly controlled. Previously, we had identified a CpG island within the human DNMT3L promoter and first exon that showed loss of DNA methylation in cancer samples. Here we show that this Differentially Methylated CpG island within DNMT3L (DNMT3L DMC) acts to repress transcription, is a Polycomb/Trithorax Response Element (PRE) and interacts with both PRC1 and PRC2 Polycomb repressive complexes. In addition, it adopts inactive chromatin conformation and is associated with other inactive chromatin-specific proteins like SUV39H1 and HP1. The presence of DNMT3L DMC also influences the adjacent promoter to adopt repressive histone post-translational modifications. Due to its association with multiple layers of repressive epigenetic modifications, we believe that PRE within the DNMT3L DMC is responsible for the tight regulation of DNMT3L expression and the aberrant epigenetic modifications of this region leading to DNMT3L overexpression could be the reason of nuclear programming during carcinogenesis.

Quantifying and managing regional greenhouse gas emissions: waste sector of Daejeon, Korea.

PubMed

Yi, Sora; Yang, Heewon; Lee, Seung Hoon; An, Kyoung-Jin

2014-06-01

A credible accounting of national and regional inventories for the greenhouse gas (GHG) reduction has emerged as one of the most significant current discussions. This article assessed the regional GHG emissions by three categories of the waste sector in Daejeon Metropolitan City (DMC), Korea, examined the potential for DMC to reduce GHG emission, and discussed the methodology modified from Intergovernmental Panel on Climate Change and Korea national guidelines. During the last five years, DMC's overall GHG emissions were 239 thousand tons CO2 eq./year from eleven public environmental infrastructure facilities, with a population of 1.52 million. Of the three categories, solid waste treatment/disposal contributes 68%, whilst wastewater treatment and others contribute 22% and 10% respectively. Among GHG unit emissions per ton of waste treatment, the biggest contributor was waste incineration of 694 kg CO2 eq./ton, followed by waste disposal of 483 kg CO2 eq./ton, biological treatment of solid waste of 209 kg CO2 eq./ton, wastewater treatment of 0.241 kg CO2 eq./m(3), and public water supplies of 0.067 kg CO2 eq./m(3). Furthermore, it is suggested that the potential in reducing GHG emissions from landfill process can be as high as 47.5% by increasing landfill gas recovery up to 50%. Therefore, it is apparent that reduction strategies for the main contributors of GHG emissions should take precedence over minor contributors and lead to the best practice for managing GHGs abatement. Copyright © 2014 The Research Centre for Eco-Environmental Sciences, Chinese Academy of Sciences. Published by Elsevier B.V. All rights reserved.

Hybrid Monte Carlo-Diffusion Method For Light Propagation in Tissue With a Low-Scattering Region

NASA Astrophysics Data System (ADS)

Hayashi, Toshiyuki; Kashio, Yoshihiko; Okada, Eiji

2003-06-01

The heterogeneity of the tissues in a head, especially the low-scattering cerebrospinal fluid (CSF) layer surrounding the brain has previously been shown to strongly affect light propagation in the brain. The radiosity-diffusion method, in which the light propagation in the CSF layer is assumed to obey the radiosity theory, has been employed to predict the light propagation in head models. Although the CSF layer is assumed to be a nonscattering region in the radiosity-diffusion method, fine arachnoid trabeculae cause faint scattering in the CSF layer in real heads. A novel approach, the hybrid Monte Carlo-diffusion method, is proposed to calculate the head models, including the low-scattering region in which the light propagation does not obey neither the diffusion approximation nor the radiosity theory. The light propagation in the high-scattering region is calculated by means of the diffusion approximation solved by the finite-element method and that in the low-scattering region is predicted by the Monte Carlo method. The intensity and mean time of flight of the detected light for the head model with a low-scattering CSF layer calculated by the hybrid method agreed well with those by the Monte Carlo method, whereas the results calculated by means of the diffusion approximation included considerable error caused by the effect of the CSF layer. In the hybrid method, the time-consuming Monte Carlo calculation is employed only for the thin CSF layer, and hence, the computation time of the hybrid method is dramatically shorter than that of the Monte Carlo method.

Hybrid Monte Carlo-diffusion method for light propagation in tissue with a low-scattering region.

PubMed

Hayashi, Toshiyuki; Kashio, Yoshihiko; Okada, Eiji

2003-06-01

The heterogeneity of the tissues in a head, especially the low-scattering cerebrospinal fluid (CSF) layer surrounding the brain has previously been shown to strongly affect light propagation in the brain. The radiosity-diffusion method, in which the light propagation in the CSF layer is assumed to obey the radiosity theory, has been employed to predict the light propagation in head models. Although the CSF layer is assumed to be a nonscattering region in the radiosity-diffusion method, fine arachnoid trabeculae cause faint scattering in the CSF layer in real heads. A novel approach, the hybrid Monte Carlo-diffusion method, is proposed to calculate the head models, including the low-scattering region in which the light propagation does not obey neither the diffusion approximation nor the radiosity theory. The light propagation in the high-scattering region is calculated by means of the diffusion approximation solved by the finite-element method and that in the low-scattering region is predicted by the Monte Carlo method. The intensity and mean time of flight of the detected light for the head model with a low-scattering CSF layer calculated by the hybrid method agreed well with those by the Monte Carlo method, whereas the results calculated by means of the diffusion approximation included considerable error caused by the effect of the CSF layer. In the hybrid method, the time-consuming Monte Carlo calculation is employed only for the thin CSF layer, and hence, the computation time of the hybrid method is dramatically shorter than that of the Monte Carlo method.

Monte Carlo Simulation for Perusal and Practice.

ERIC Educational Resources Information Center

Brooks, Gordon P.; Barcikowski, Robert S.; Robey, Randall R.

The meaningful investigation of many problems in statistics can be solved through Monte Carlo methods. Monte Carlo studies can help solve problems that are mathematically intractable through the analysis of random samples from populations whose characteristics are known to the researcher. Using Monte Carlo simulation, the values of a statistic are…

Case study of rotating sonar sensor application in unmanned automated guided vehicle

NASA Astrophysics Data System (ADS)

Chandak, Pravin; Cao, Ming; Hall, Ernest L.

2001-10-01

A single rotating sonar element is used with a restricted angle of sweep to obtain readings to develop a range map for the unobstructed path of an autonomous guided vehicle (AGV). A Polaroid ultrasound transducer element is mounted on a micromotor with an encoder feedback. The motion of this motor is controlled using a Galil DMC 1000 motion control board. The encoder is interfaced with the DMC 1000 board using an intermediate IMC 1100 break-out board. By adjusting the parameters of the Polaroid element, it is possible to obtain range readings at known angles with respect to the center of the robot. The readings are mapped to obtain a range map of the unobstructed path in front of the robot. The idea can be extended to a 360 degree mapping by changing the assembly level programming on the Galil Motion control board. Such a system would be compact and reliable over a range of environments and AGV applications.

Role for the Silencing Protein Dot1 in Meiotic Checkpoint Control

PubMed Central

San-Segundo, Pedro A.; Roeder, G. Shirleen

2000-01-01

During the meiotic cell cycle, a surveillance mechanism called the “pachytene checkpoint” ensures proper chromosome segregation by preventing meiotic progression when recombination and chromosome synapsis are defective. The silencing protein Dot1 (also known as Pch1) is required for checkpoint-mediated pachytene arrest of the zip1 and dmc1 mutants of Saccharomyces cerevisiae. In the absence of DOT1, the zip1 and dmc1 mutants inappropriately progress through meiosis, generating inviable meiotic products. Other components of the pachytene checkpoint include the nucleolar protein Pch2 and the heterochromatin component Sir2. In dot1, disruption of the checkpoint correlates with the loss of concentration of Pch2 and Sir2 in the nucleolus. In addition to its checkpoint function, Dot1 blocks the repair of meiotic double-strand breaks by a Rad54-dependent pathway of recombination between sister chromatids. In vegetative cells, mutation of DOT1 results in delocalization of Sir3 from telomeres, accounting for the impaired telomeric silencing in dot1. PMID:11029058

Functional interface of polymer modified graphite anode

NASA Astrophysics Data System (ADS)

Komaba, S.; Ozeki, T.; Okushi, K.

Graphite electrodes were modified by polyacrylic acid (PAA), polymethacrylic acid (PMA), and polyvinyl alcohol (PVA). Their electrochemical properties were examined in 1 mol dm -3 LiClO 4 ethylene carbonate:dimethyl carbonate (EC:DMC) and propylene carbonate (PC) solutions as an anode of lithium ion batteries. Generally, lithium ions hardly intercalate into graphite in the PC electrolyte due to a decomposition of the PC electrolyte at ca. 0.8 V vs. Li/Li +, and it results in the exfoliation of the graphene layers. However, the modified graphite electrodes with PAA, PMA, and PVA demonstrated the stable charge-discharge performance due to the reversible lithium intercalation not only in the EC:DMC but also in the PC electrolytes since the electrolyte decomposition and co-intercalation of solvent were successfully suppressed by the polymer modification. It is thought that these improvements were attributed to the interfacial function of the polymer layer on the graphite which interacted with the solvated lithium ions at the electrode interface.

Ultrasonic-microwave assisted synthesis of three-dimensional polyvinyl alcohol carbonate/graphene oxide sponge and studies of surface resistivity and thermal stability.

PubMed

Song, Yunna; Li, Yuehai; Li, Jihui; Li, Yongshen; Niu, Shuai; Li, Ning

2018-04-01

In the article, graphene oxide (GO) was prepared by flake graphite, nitric acid and peroxyacetic acid via the sonochemical method and characterized, and polyvinyl alcohol carbonate/GO composite (PVAC/GO composite) was synthesized by polyvinyl alcohol (PVA), dimethyl carbonate (DMC) and GO via the approach of transesterification in the case of ultrasonic-microwave synergistic effects and characterized, and three-dimensional PVAC/GO sponge (3D PVAC/GO sponge) was manufactured by PVAC/GO composite via the foaming approach and characterized, and the thermal stability and surface resistivity of 3D PVAC/GO sponge were investigated. Based on those, it had been attested that PVAC polymer was structured by DMC and PVA and had the six-membered lactone rings and the ether bonds, and PVAC/GO composite was constituted by 2D GO lattice and PVAC polymer, and 3D PVAC/GO sponge was constructed by PVAC/GO composite, and the surface resistivity of 3D PVAC/GO sponge with 0.00, 0.60, 1.20, 1.80 and 2.40 g of GO were 9.07  ×  10 7 , 6.02  ×  10 7 , 4.65  ×  10 7 , 2.47  ×  10 7 and 1.06  ×  107 O/sq, and the thermal stability of 3D PVAC/GO sponge had improved. Copyright © 2017 Elsevier B.V. All rights reserved.

Monte Carlo method for calculating the radiation skyshine produced by electron accelerators

NASA Astrophysics Data System (ADS)

Kong, Chaocheng; Li, Quanfeng; Chen, Huaibi; Du, Taibin; Cheng, Cheng; Tang, Chuanxiang; Zhu, Li; Zhang, Hui; Pei, Zhigang; Ming, Shenjin

2005-06-01

Using the MCNP4C Monte Carlo code, the X-ray skyshine produced by 9 MeV, 15 MeV and 21 MeV electron linear accelerators were calculated respectively with a new two-step method combined with the split and roulette variance reduction technique. Results of the Monte Carlo simulation, the empirical formulas used for skyshine calculation and the dose measurements were analyzed and compared. In conclusion, the skyshine dose measurements agreed reasonably with the results computed by the Monte Carlo method, but deviated from computational results given by empirical formulas. The effect on skyshine dose caused by different structures of accelerator head is also discussed in this paper.

Response Matrix Monte Carlo for electron transport

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

Ballinger, C.T.; Nielsen, D.E. Jr.; Rathkopf, J.A.

1990-11-01

A Response Matrix Monte Carol (RMMC) method has been developed for solving electron transport problems. This method was born of the need to have a reliable, computationally efficient transport method for low energy electrons (below a few hundred keV) in all materials. Today, condensed history methods are used which reduce the computation time by modeling the combined effect of many collisions but fail at low energy because of the assumptions required to characterize the electron scattering. Analog Monte Carlo simulations are prohibitively expensive since electrons undergo coulombic scattering with little state change after a collision. The RMMC method attempts tomore » combine the accuracy of an analog Monte Carlo simulation with the speed of the condensed history methods. The combined effect of many collisions is modeled, like condensed history, except it is precalculated via an analog Monte Carol simulation. This avoids the scattering kernel assumptions associated with condensed history methods. Results show good agreement between the RMMC method and analog Monte Carlo. 11 refs., 7 figs., 1 tabs.« less

Improved Monte Carlo Renormalization Group Method

DOE R&D Accomplishments Database

Gupta, R.; Wilson, K. G.; Umrigar, C.

1985-01-01

An extensive program to analyze critical systems using an Improved Monte Carlo Renormalization Group Method (IMCRG) being undertaken at LANL and Cornell is described. Here we first briefly review the method and then list some of the topics being investigated.

FW-CADIS Method for Global and Semi-Global Variance Reduction of Monte Carlo Radiation Transport Calculations

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

Wagner, John C; Peplow, Douglas E.; Mosher, Scott W

2014-01-01

This paper presents a new hybrid (Monte Carlo/deterministic) method for increasing the efficiency of Monte Carlo calculations of distributions, such as flux or dose rate distributions (e.g., mesh tallies), as well as responses at multiple localized detectors and spectra. This method, referred to as Forward-Weighted CADIS (FW-CADIS), is an extension of the Consistent Adjoint Driven Importance Sampling (CADIS) method, which has been used for more than a decade to very effectively improve the efficiency of Monte Carlo calculations of localized quantities, e.g., flux, dose, or reaction rate at a specific location. The basis of this method is the development ofmore » an importance function that represents the importance of particles to the objective of uniform Monte Carlo particle density in the desired tally regions. Implementation of this method utilizes the results from a forward deterministic calculation to develop a forward-weighted source for a deterministic adjoint calculation. The resulting adjoint function is then used to generate consistent space- and energy-dependent source biasing parameters and weight windows that are used in a forward Monte Carlo calculation to obtain more uniform statistical uncertainties in the desired tally regions. The FW-CADIS method has been implemented and demonstrated within the MAVRIC sequence of SCALE and the ADVANTG/MCNP framework. Application of the method to representative, real-world problems, including calculation of dose rate and energy dependent flux throughout the problem space, dose rates in specific areas, and energy spectra at multiple detectors, is presented and discussed. Results of the FW-CADIS method and other recently developed global variance reduction approaches are also compared, and the FW-CADIS method outperformed the other methods in all cases considered.« less

75 FR 56094 - Delta-Mendota Canal Intertie Project

Federal Register 2010, 2011, 2012, 2013, 2014

2010-09-15

... and maintenance road along the canal would be used to set the transmission structures. Although span... access and maintenance road would be realigned where necessary to accommodate transmission line... DMC. The route also allowed use of the existing canal access and maintenance road to be used for...

Dynamic Constellation Tasking and Management

DTIC Science & Technology

2013-03-01

14 2.4. DARPA SeeMe Concept................................................................................20...11 Figure 3. DARPA SeeMe Satellite (Artist’s Concept) .................................................... 20 Figure 4...concept has not been adopted, it may one day find use with the DMC or other satellite systems. 2.4. DARPA SeeMe Concept The Defense Advance Research

NUEN-618 Class Project: Actually Implicit Monte Carlo

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

Vega, R. M.; Brunner, T. A.

2017-12-14

This research describes a new method for the solution of the thermal radiative transfer (TRT) equations that is implicit in time which will be called Actually Implicit Monte Carlo (AIMC). This section aims to introduce the TRT equations, as well as the current workhorse method which is known as Implicit Monte Carlo (IMC). As the name of the method proposed here indicates, IMC is a misnomer in that it is only semi-implicit, which will be shown in this section as well.

Numerical integration of detector response functions via Monte Carlo simulations

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

Kelly, Keegan John; O'Donnell, John M.; Gomez, Jaime A.

Calculations of detector response functions are complicated because they include the intricacies of signal creation from the detector itself as well as a complex interplay between the detector, the particle-emitting target, and the entire experimental environment. As such, these functions are typically only accessible through time-consuming Monte Carlo simulations. Furthermore, the output of thousands of Monte Carlo simulations can be necessary in order to extract a physics result from a single experiment. Here we describe a method to obtain a full description of the detector response function using Monte Carlo simulations. We also show that a response function calculated inmore » this way can be used to create Monte Carlo simulation output spectra a factor of ~1000× faster than running a new Monte Carlo simulation. A detailed discussion of the proper treatment of uncertainties when using this and other similar methods is provided as well. Here, this method is demonstrated and tested using simulated data from the Chi-Nu experiment, which measures prompt fission neutron spectra at the Los Alamos Neutron Science Center.« less

NOTE: Monte Carlo evaluation of kerma in an HDR brachytherapy bunker

NASA Astrophysics Data System (ADS)

Pérez-Calatayud, J.; Granero, D.; Ballester, F.; Casal, E.; Crispin, V.; Puchades, V.; León, A.; Verdú, G.

2004-12-01

In recent years, the use of high dose rate (HDR) after-loader machines has greatly increased due to the shift from traditional Cs-137/Ir-192 low dose rate (LDR) to HDR brachytherapy. The method used to calculate the required concrete and, where appropriate, lead shielding in the door is based on analytical methods provided by documents published by the ICRP, the IAEA and the NCRP. The purpose of this study is to perform a more realistic kerma evaluation at the entrance maze door of an HDR bunker using the Monte Carlo code GEANT4. The Monte Carlo results were validated experimentally. The spectrum at the maze entrance door, obtained with Monte Carlo, has an average energy of about 110 keV, maintaining a similar value along the length of the maze. The comparison of results from the aforementioned values with the Monte Carlo ones shows that results obtained using the albedo coefficient from the ICRP document more closely match those given by the Monte Carlo method, although the maximum value given by MC calculations is 30% greater.

Numerical integration of detector response functions via Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Kelly, K. J.; O'Donnell, J. M.; Gomez, J. A.; Taddeucci, T. N.; Devlin, M.; Haight, R. C.; White, M. C.; Mosby, S. M.; Neudecker, D.; Buckner, M. Q.; Wu, C. Y.; Lee, H. Y.

2017-09-01

Calculations of detector response functions are complicated because they include the intricacies of signal creation from the detector itself as well as a complex interplay between the detector, the particle-emitting target, and the entire experimental environment. As such, these functions are typically only accessible through time-consuming Monte Carlo simulations. Furthermore, the output of thousands of Monte Carlo simulations can be necessary in order to extract a physics result from a single experiment. Here we describe a method to obtain a full description of the detector response function using Monte Carlo simulations. We also show that a response function calculated in this way can be used to create Monte Carlo simulation output spectra a factor of ∼ 1000 × faster than running a new Monte Carlo simulation. A detailed discussion of the proper treatment of uncertainties when using this and other similar methods is provided as well. This method is demonstrated and tested using simulated data from the Chi-Nu experiment, which measures prompt fission neutron spectra at the Los Alamos Neutron Science Center.

Numerical integration of detector response functions via Monte Carlo simulations

DOE PAGES

Kelly, Keegan John; O'Donnell, John M.; Gomez, Jaime A.; ...

2017-06-13

Calculations of detector response functions are complicated because they include the intricacies of signal creation from the detector itself as well as a complex interplay between the detector, the particle-emitting target, and the entire experimental environment. As such, these functions are typically only accessible through time-consuming Monte Carlo simulations. Furthermore, the output of thousands of Monte Carlo simulations can be necessary in order to extract a physics result from a single experiment. Here we describe a method to obtain a full description of the detector response function using Monte Carlo simulations. We also show that a response function calculated inmore » this way can be used to create Monte Carlo simulation output spectra a factor of ~1000× faster than running a new Monte Carlo simulation. A detailed discussion of the proper treatment of uncertainties when using this and other similar methods is provided as well. Here, this method is demonstrated and tested using simulated data from the Chi-Nu experiment, which measures prompt fission neutron spectra at the Los Alamos Neutron Science Center.« less

Identification of Differentially Methylated Sites with Weak Methylation Effects

PubMed Central

Tran, Hong; Zhu, Hongxiao; Wu, Xiaowei; Kim, Gunjune; Clarke, Christopher R.; Larose, Hailey; Haak, David C.; Westwood, James H.; Zhang, Liqing

2018-01-01

Deoxyribonucleic acid (DNA) methylation is an epigenetic alteration crucial for regulating stress responses. Identifying large-scale DNA methylation at single nucleotide resolution is made possible by whole genome bisulfite sequencing. An essential task following the generation of bisulfite sequencing data is to detect differentially methylated cytosines (DMCs) among treatments. Most statistical methods for DMC detection do not consider the dependency of methylation patterns across the genome, thus possibly inflating type I error. Furthermore, small sample sizes and weak methylation effects among different phenotype categories make it difficult for these statistical methods to accurately detect DMCs. To address these issues, the wavelet-based functional mixed model (WFMM) was introduced to detect DMCs. To further examine the performance of WFMM in detecting weak differential methylation events, we used both simulated and empirical data and compare WFMM performance to a popular DMC detection tool methylKit. Analyses of simulated data that replicated the effects of the herbicide glyphosate on DNA methylation in Arabidopsis thaliana show that WFMM results in higher sensitivity and specificity in detecting DMCs compared to methylKit, especially when the methylation differences among phenotype groups are small. Moreover, the performance of WFMM is robust with respect to small sample sizes, making it particularly attractive considering the current high costs of bisulfite sequencing. Analysis of empirical Arabidopsis thaliana data under varying glyphosate dosages, and the analysis of monozygotic (MZ) twins who have different pain sensitivities—both datasets have weak methylation effects of <1%—show that WFMM can identify more relevant DMCs related to the phenotype of interest than methylKit. Differentially methylated regions (DMRs) are genomic regions with different DNA methylation status across biological samples. DMRs and DMCs are essentially the same concepts, with the only difference being how methylation information across the genome is summarized. If methylation levels are determined by grouping neighboring cytosine sites, then they are DMRs; if methylation levels are calculated based on single cytosines, they are DMCs. PMID:29419727

Data Management Consulting at the Johns Hopkins University

ERIC Educational Resources Information Center

Varvel, Virgil E., Jr.; Shen, Yi

2013-01-01

As research data complexity and quantity grows and funding agency requirements for data management are articulated, there is a growing need for data management services (DMS). Within these services, one important role emerging is that of data management consultant (DMC). Roles were analyzed that these professionals play through case study analysis…

Hierarchical object-based classification of ultra-high-resolution digital mapping camera (DMC) imagery for rangeland mapping and assessment

USDA-ARS?s Scientific Manuscript database

Ultra high resolution digital aerial photography has great potential to complement or replace ground measurements of vegetation cover for rangeland monitoring and assessment. We investigated object-based image analysis (OBIA) techniques for classifying vegetation in southwestern U.S. arid rangelands...

Ground state of excitonic molecules by the Green's-function Monte Carlo method

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

Lee, M.A.; Vashishta, P.; Kalia, R.K.

1983-12-26

The ground-state energy of excitonic molecules is evaluated as a function of the ratio of electron and hole masses, sigma, with use of the Green's-function Monte Carlo method. For all sigma, the Green's-function Monte Carlo energies are significantly lower than the variational estimates and in favorable agreement with experiments. In excitonic rydbergs, the binding energy of the positronium molecule (sigma = 1) is predicted to be -0.06 and for sigma<<1, the Green's-function Monte Carlo energies agree with the ''exact'' limiting behavior, E = -2.346+0.764sigma.

Estimation of the four-wave mixing noise probability-density function by the multicanonical Monte Carlo method.

PubMed

Neokosmidis, Ioannis; Kamalakis, Thomas; Chipouras, Aristides; Sphicopoulos, Thomas

2005-01-01

The performance of high-powered wavelength-division multiplexed (WDM) optical networks can be severely degraded by four-wave-mixing- (FWM-) induced distortion. The multicanonical Monte Carlo method (MCMC) is used to calculate the probability-density function (PDF) of the decision variable of a receiver, limited by FWM noise. Compared with the conventional Monte Carlo method previously used to estimate this PDF, the MCMC method is much faster and can accurately estimate smaller error probabilities. The method takes into account the correlation between the components of the FWM noise, unlike the Gaussian model, which is shown not to provide accurate results.

Accurate quantification of fluorescent targets within turbid media based on a decoupled fluorescence Monte Carlo model.

PubMed

Deng, Yong; Luo, Zhaoyang; Jiang, Xu; Xie, Wenhao; Luo, Qingming

2015-07-01

We propose a method based on a decoupled fluorescence Monte Carlo model for constructing fluorescence Jacobians to enable accurate quantification of fluorescence targets within turbid media. The effectiveness of the proposed method is validated using two cylindrical phantoms enclosing fluorescent targets within homogeneous and heterogeneous background media. The results demonstrate that our method can recover relative concentrations of the fluorescent targets with higher accuracy than the perturbation fluorescence Monte Carlo method. This suggests that our method is suitable for quantitative fluorescence diffuse optical tomography, especially for in vivo imaging of fluorophore targets for diagnosis of different diseases and abnormalities.

Sample Size and Power Estimates for a Confirmatory Factor Analytic Model in Exercise and Sport: A Monte Carlo Approach

ERIC Educational Resources Information Center

Myers, Nicholas D.; Ahn, Soyeon; Jin, Ying

2011-01-01

Monte Carlo methods can be used in data analytic situations (e.g., validity studies) to make decisions about sample size and to estimate power. The purpose of using Monte Carlo methods in a validity study is to improve the methodological approach within a study where the primary focus is on construct validity issues and not on advancing…

Multi-fidelity methods for uncertainty quantification in transport problems

NASA Astrophysics Data System (ADS)

Tartakovsky, G.; Yang, X.; Tartakovsky, A. M.; Barajas-Solano, D. A.; Scheibe, T. D.; Dai, H.; Chen, X.

2016-12-01

We compare several multi-fidelity approaches for uncertainty quantification in flow and transport simulations that have a lower computational cost than the standard Monte Carlo method. The cost reduction is achieved by combining a small number of high-resolution (high-fidelity) simulations with a large number of low-resolution (low-fidelity) simulations. We propose a new method, a re-scaled Multi Level Monte Carlo (rMLMC) method. The rMLMC is based on the idea that the statistics of quantities of interest depends on scale/resolution. We compare rMLMC with existing multi-fidelity methods such as Multi Level Monte Carlo (MLMC) and reduced basis methods and discuss advantages of each approach.

On the utility of graphics cards to perform massively parallel simulation of advanced Monte Carlo methods

PubMed Central

Lee, Anthony; Yau, Christopher; Giles, Michael B.; Doucet, Arnaud; Holmes, Christopher C.

2011-01-01

We present a case-study on the utility of graphics cards to perform massively parallel simulation of advanced Monte Carlo methods. Graphics cards, containing multiple Graphics Processing Units (GPUs), are self-contained parallel computational devices that can be housed in conventional desktop and laptop computers and can be thought of as prototypes of the next generation of many-core processors. For certain classes of population-based Monte Carlo algorithms they offer massively parallel simulation, with the added advantage over conventional distributed multi-core processors that they are cheap, easily accessible, easy to maintain, easy to code, dedicated local devices with low power consumption. On a canonical set of stochastic simulation examples including population-based Markov chain Monte Carlo methods and Sequential Monte Carlo methods, we nd speedups from 35 to 500 fold over conventional single-threaded computer code. Our findings suggest that GPUs have the potential to facilitate the growth of statistical modelling into complex data rich domains through the availability of cheap and accessible many-core computation. We believe the speedup we observe should motivate wider use of parallelizable simulation methods and greater methodological attention to their design. PMID:22003276

Renyi entanglement entropy of interacting fermions calculated using the continuous-time quantum Monte Carlo method.

PubMed

Wang, Lei; Troyer, Matthias

2014-09-12

We present a new algorithm for calculating the Renyi entanglement entropy of interacting fermions using the continuous-time quantum Monte Carlo method. The algorithm only samples the interaction correction of the entanglement entropy, which by design ensures the efficient calculation of weakly interacting systems. Combined with Monte Carlo reweighting, the algorithm also performs well for systems with strong interactions. We demonstrate the potential of this method by studying the quantum entanglement signatures of the charge-density-wave transition of interacting fermions on a square lattice.

Surface entropy of liquids via a direct Monte Carlo approach - Application to liquid Si

NASA Technical Reports Server (NTRS)

Wang, Z. Q.; Stroud, D.

1990-01-01

Two methods are presented for a direct Monte Carlo evaluation of the surface entropy S(s) of a liquid interacting by specified, volume-independent potentials. The first method is based on an application of the approach of Ferrenberg and Swendsen (1988, 1989) to Monte Carlo simulations at two different temperatures; it gives much more reliable results for S(s) in liquid Si than previous calculations based on numerical differentiation. The second method expresses the surface entropy directly as a canonical average at fixed temperature.

Probabilistic learning of nonlinear dynamical systems using sequential Monte Carlo

NASA Astrophysics Data System (ADS)

Schön, Thomas B.; Svensson, Andreas; Murray, Lawrence; Lindsten, Fredrik

2018-05-01

Probabilistic modeling provides the capability to represent and manipulate uncertainty in data, models, predictions and decisions. We are concerned with the problem of learning probabilistic models of dynamical systems from measured data. Specifically, we consider learning of probabilistic nonlinear state-space models. There is no closed-form solution available for this problem, implying that we are forced to use approximations. In this tutorial we will provide a self-contained introduction to one of the state-of-the-art methods-the particle Metropolis-Hastings algorithm-which has proven to offer a practical approximation. This is a Monte Carlo based method, where the particle filter is used to guide a Markov chain Monte Carlo method through the parameter space. One of the key merits of the particle Metropolis-Hastings algorithm is that it is guaranteed to converge to the "true solution" under mild assumptions, despite being based on a particle filter with only a finite number of particles. We will also provide a motivating numerical example illustrating the method using a modeling language tailored for sequential Monte Carlo methods. The intention of modeling languages of this kind is to open up the power of sophisticated Monte Carlo methods-including particle Metropolis-Hastings-to a large group of users without requiring them to know all the underlying mathematical details.

TH-E-18A-01: Developments in Monte Carlo Methods for Medical Imaging

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

Badal, A; Zbijewski, W; Bolch, W

Monte Carlo simulation methods are widely used in medical physics research and are starting to be implemented in clinical applications such as radiation therapy planning systems. Monte Carlo simulations offer the capability to accurately estimate quantities of interest that are challenging to measure experimentally while taking into account the realistic anatomy of an individual patient. Traditionally, practical application of Monte Carlo simulation codes in diagnostic imaging was limited by the need for large computational resources or long execution times. However, recent advancements in high-performance computing hardware, combined with a new generation of Monte Carlo simulation algorithms and novel postprocessing methods,more » are allowing for the computation of relevant imaging parameters of interest such as patient organ doses and scatter-to-primaryratios in radiographic projections in just a few seconds using affordable computational resources. Programmable Graphics Processing Units (GPUs), for example, provide a convenient, affordable platform for parallelized Monte Carlo executions that yield simulation times on the order of 10{sup 7} xray/ s. Even with GPU acceleration, however, Monte Carlo simulation times can be prohibitive for routine clinical practice. To reduce simulation times further, variance reduction techniques can be used to alter the probabilistic models underlying the x-ray tracking process, resulting in lower variance in the results without biasing the estimates. Other complementary strategies for further reductions in computation time are denoising of the Monte Carlo estimates and estimating (scoring) the quantity of interest at a sparse set of sampling locations (e.g. at a small number of detector pixels in a scatter simulation) followed by interpolation. Beyond reduction of the computational resources required for performing Monte Carlo simulations in medical imaging, the use of accurate representations of patient anatomy is crucial to the virtual generation of medical images and accurate estimation of radiation dose and other imaging parameters. For this, detailed computational phantoms of the patient anatomy must be utilized and implemented within the radiation transport code. Computational phantoms presently come in one of three format types, and in one of four morphometric categories. Format types include stylized (mathematical equation-based), voxel (segmented CT/MR images), and hybrid (NURBS and polygon mesh surfaces). Morphometric categories include reference (small library of phantoms by age at 50th height/weight percentile), patient-dependent (larger library of phantoms at various combinations of height/weight percentiles), patient-sculpted (phantoms altered to match the patient's unique outer body contour), and finally, patient-specific (an exact representation of the patient with respect to both body contour and internal anatomy). The existence and availability of these phantoms represents a very important advance for the simulation of realistic medical imaging applications using Monte Carlo methods. New Monte Carlo simulation codes need to be thoroughly validated before they can be used to perform novel research. Ideally, the validation process would involve comparison of results with those of an experimental measurement, but accurate replication of experimental conditions can be very challenging. It is very common to validate new Monte Carlo simulations by replicating previously published simulation results of similar experiments. This process, however, is commonly problematic due to the lack of sufficient information in the published reports of previous work so as to be able to replicate the simulation in detail. To aid in this process, the AAPM Task Group 195 prepared a report in which six different imaging research experiments commonly performed using Monte Carlo simulations are described and their results provided. The simulation conditions of all six cases are provided in full detail, with all necessary data on material composition, source, geometry, scoring and other parameters provided. The results of these simulations when performed with the four most common publicly available Monte Carlo packages are also provided in tabular form. The Task Group 195 Report will be useful for researchers needing to validate their Monte Carlo work, and for trainees needing to learn Monte Carlo simulation methods. In this symposium we will review the recent advancements in highperformance computing hardware enabling the reduction in computational resources needed for Monte Carlo simulations in medical imaging. We will review variance reduction techniques commonly applied in Monte Carlo simulations of medical imaging systems and present implementation strategies for efficient combination of these techniques with GPU acceleration. Trade-offs involved in Monte Carlo acceleration by means of denoising and “sparse sampling” will be discussed. A method for rapid scatter correction in cone-beam CT (<5 min/scan) will be presented as an illustration of the simulation speeds achievable with optimized Monte Carlo simulations. We will also discuss the development, availability, and capability of the various combinations of computational phantoms for Monte Carlo simulation of medical imaging systems. Finally, we will review some examples of experimental validation of Monte Carlo simulations and will present the AAPM Task Group 195 Report. Learning Objectives: Describe the advances in hardware available for performing Monte Carlo simulations in high performance computing environments. Explain variance reduction, denoising and sparse sampling techniques available for reduction of computational time needed for Monte Carlo simulations of medical imaging. List and compare the computational anthropomorphic phantoms currently available for more accurate assessment of medical imaging parameters in Monte Carlo simulations. Describe experimental methods used for validation of Monte Carlo simulations in medical imaging. Describe the AAPM Task Group 195 Report and its use for validation and teaching of Monte Carlo simulations in medical imaging.« less

Monte Carlo charged-particle tracking and energy deposition on a Lagrangian mesh.

PubMed

Yuan, J; Moses, G A; McKenty, P W

2005-10-01

A Monte Carlo algorithm for alpha particle tracking and energy deposition on a cylindrical computational mesh in a Lagrangian hydrodynamics code used for inertial confinement fusion (ICF) simulations is presented. The straight line approximation is used to follow propagation of "Monte Carlo particles" which represent collections of alpha particles generated from thermonuclear deuterium-tritium (DT) reactions. Energy deposition in the plasma is modeled by the continuous slowing down approximation. The scheme addresses various aspects arising in the coupling of Monte Carlo tracking with Lagrangian hydrodynamics; such as non-orthogonal severely distorted mesh cells, particle relocation on the moving mesh and particle relocation after rezoning. A comparison with the flux-limited multi-group diffusion transport method is presented for a polar direct drive target design for the National Ignition Facility. Simulations show the Monte Carlo transport method predicts about earlier ignition than predicted by the diffusion method, and generates higher hot spot temperature. Nearly linear speed-up is achieved for multi-processor parallel simulations.

Study of the Transition Flow Regime using Monte Carlo Methods

NASA Technical Reports Server (NTRS)

Hassan, H. A.

1999-01-01

This NASA Cooperative Agreement presents a study of the Transition Flow Regime Using Monte Carlo Methods. The topics included in this final report are: 1) New Direct Simulation Monte Carlo (DSMC) procedures; 2) The DS3W and DS2A Programs; 3) Papers presented; 4) Miscellaneous Applications and Program Modifications; 5) Solution of Transitional Wake Flows at Mach 10; and 6) Turbulence Modeling of Shock-Dominated Fows with a k-Enstrophy Formulation.

Simulation of Nuclear Reactor Kinetics by the Monte Carlo Method

NASA Astrophysics Data System (ADS)

Gomin, E. A.; Davidenko, V. D.; Zinchenko, A. S.; Kharchenko, I. K.

2017-12-01

The KIR computer code intended for calculations of nuclear reactor kinetics using the Monte Carlo method is described. The algorithm implemented in the code is described in detail. Some results of test calculations are given.

Estimating statistical uncertainty of Monte Carlo efficiency-gain in the context of a correlated sampling Monte Carlo code for brachytherapy treatment planning with non-normal dose distribution.

PubMed

Mukhopadhyay, Nitai D; Sampson, Andrew J; Deniz, Daniel; Alm Carlsson, Gudrun; Williamson, Jeffrey; Malusek, Alexandr

2012-01-01

Correlated sampling Monte Carlo methods can shorten computing times in brachytherapy treatment planning. Monte Carlo efficiency is typically estimated via efficiency gain, defined as the reduction in computing time by correlated sampling relative to conventional Monte Carlo methods when equal statistical uncertainties have been achieved. The determination of the efficiency gain uncertainty arising from random effects, however, is not a straightforward task specially when the error distribution is non-normal. The purpose of this study is to evaluate the applicability of the F distribution and standardized uncertainty propagation methods (widely used in metrology to estimate uncertainty of physical measurements) for predicting confidence intervals about efficiency gain estimates derived from single Monte Carlo runs using fixed-collision correlated sampling in a simplified brachytherapy geometry. A bootstrap based algorithm was used to simulate the probability distribution of the efficiency gain estimates and the shortest 95% confidence interval was estimated from this distribution. It was found that the corresponding relative uncertainty was as large as 37% for this particular problem. The uncertainty propagation framework predicted confidence intervals reasonably well; however its main disadvantage was that uncertainties of input quantities had to be calculated in a separate run via a Monte Carlo method. The F distribution noticeably underestimated the confidence interval. These discrepancies were influenced by several photons with large statistical weights which made extremely large contributions to the scored absorbed dose difference. The mechanism of acquiring high statistical weights in the fixed-collision correlated sampling method was explained and a mitigation strategy was proposed. Copyright © 2011 Elsevier Ltd. All rights reserved.

Quantum speedup of Monte Carlo methods.

PubMed

Montanaro, Ashley

2015-09-08

Monte Carlo methods use random sampling to estimate numerical quantities which are hard to compute deterministically. One important example is the use in statistical physics of rapidly mixing Markov chains to approximately compute partition functions. In this work, we describe a quantum algorithm which can accelerate Monte Carlo methods in a very general setting. The algorithm estimates the expected output value of an arbitrary randomized or quantum subroutine with bounded variance, achieving a near-quadratic speedup over the best possible classical algorithm. Combining the algorithm with the use of quantum walks gives a quantum speedup of the fastest known classical algorithms with rigorous performance bounds for computing partition functions, which use multiple-stage Markov chain Monte Carlo techniques. The quantum algorithm can also be used to estimate the total variation distance between probability distributions efficiently.

Quantum speedup of Monte Carlo methods

PubMed Central

Montanaro, Ashley

2015-01-01

Monte Carlo methods use random sampling to estimate numerical quantities which are hard to compute deterministically. One important example is the use in statistical physics of rapidly mixing Markov chains to approximately compute partition functions. In this work, we describe a quantum algorithm which can accelerate Monte Carlo methods in a very general setting. The algorithm estimates the expected output value of an arbitrary randomized or quantum subroutine with bounded variance, achieving a near-quadratic speedup over the best possible classical algorithm. Combining the algorithm with the use of quantum walks gives a quantum speedup of the fastest known classical algorithms with rigorous performance bounds for computing partition functions, which use multiple-stage Markov chain Monte Carlo techniques. The quantum algorithm can also be used to estimate the total variation distance between probability distributions efficiently. PMID:26528079

Deterministic theory of Monte Carlo variance

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

Ueki, T.; Larsen, E.W.

1996-12-31

The theoretical estimation of variance in Monte Carlo transport simulations, particularly those using variance reduction techniques, is a substantially unsolved problem. In this paper, the authors describe a theory that predicts the variance in a variance reduction method proposed by Dwivedi. Dwivedi`s method combines the exponential transform with angular biasing. The key element of this theory is a new modified transport problem, containing the Monte Carlo weight w as an extra independent variable, which simulates Dwivedi`s Monte Carlo scheme. The (deterministic) solution of this modified transport problem yields an expression for the variance. The authors give computational results that validatemore » this theory.« less

Recommender engine for continuous-time quantum Monte Carlo methods

NASA Astrophysics Data System (ADS)

Huang, Li; Yang, Yi-feng; Wang, Lei

2017-03-01

Recommender systems play an essential role in the modern business world. They recommend favorable items such as books, movies, and search queries to users based on their past preferences. Applying similar ideas and techniques to Monte Carlo simulations of physical systems boosts their efficiency without sacrificing accuracy. Exploiting the quantum to classical mapping inherent in the continuous-time quantum Monte Carlo methods, we construct a classical molecular gas model to reproduce the quantum distributions. We then utilize powerful molecular simulation techniques to propose efficient quantum Monte Carlo updates. The recommender engine approach provides a general way to speed up the quantum impurity solvers.

Verification and Validation of Monte Carlo N-Particle 6 for Computing Gamma Protection Factors

DTIC Science & Technology

2015-03-26

methods for evaluating RPFs, which it used for the subsequent 30 years. These approaches included computational modeling, radioisotopes , and a high...1.2.1. Past Methods of Experimental Evaluation ........................................................ 2 1.2.2. Modeling Efforts...Other Considerations ......................................................................................... 14 2.4. Monte Carlo Methods

The Development and Comparison of Molecular Dynamics Simulation and Monte Carlo Simulation

NASA Astrophysics Data System (ADS)

Chen, Jundong

2018-03-01

Molecular dynamics is an integrated technology that combines physics, mathematics and chemistry. Molecular dynamics method is a computer simulation experimental method, which is a powerful tool for studying condensed matter system. This technique not only can get the trajectory of the atom, but can also observe the microscopic details of the atomic motion. By studying the numerical integration algorithm in molecular dynamics simulation, we can not only analyze the microstructure, the motion of particles and the image of macroscopic relationship between them and the material, but can also study the relationship between the interaction and the macroscopic properties more conveniently. The Monte Carlo Simulation, similar to the molecular dynamics, is a tool for studying the micro-molecular and particle nature. In this paper, the theoretical background of computer numerical simulation is introduced, and the specific methods of numerical integration are summarized, including Verlet method, Leap-frog method and Velocity Verlet method. At the same time, the method and principle of Monte Carlo Simulation are introduced. Finally, similarities and differences of Monte Carlo Simulation and the molecular dynamics simulation are discussed.

Comparison of internal dose estimates obtained using organ-level, voxel S value, and Monte Carlo techniques

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

Grimes, Joshua, E-mail: grimes.joshua@mayo.edu; Celler, Anna

2014-09-15

Purpose: The authors’ objective was to compare internal dose estimates obtained using the Organ Level Dose Assessment with Exponential Modeling (OLINDA/EXM) software, the voxel S value technique, and Monte Carlo simulation. Monte Carlo dose estimates were used as the reference standard to assess the impact of patient-specific anatomy on the final dose estimate. Methods: Six patients injected with{sup 99m}Tc-hydrazinonicotinamide-Tyr{sup 3}-octreotide were included in this study. A hybrid planar/SPECT imaging protocol was used to estimate {sup 99m}Tc time-integrated activity coefficients (TIACs) for kidneys, liver, spleen, and tumors. Additionally, TIACs were predicted for {sup 131}I, {sup 177}Lu, and {sup 90}Y assuming themore » same biological half-lives as the {sup 99m}Tc labeled tracer. The TIACs were used as input for OLINDA/EXM for organ-level dose calculation and voxel level dosimetry was performed using the voxel S value method and Monte Carlo simulation. Dose estimates for {sup 99m}Tc, {sup 131}I, {sup 177}Lu, and {sup 90}Y distributions were evaluated by comparing (i) organ-level S values corresponding to each method, (ii) total tumor and organ doses, (iii) differences in right and left kidney doses, and (iv) voxelized dose distributions calculated by Monte Carlo and the voxel S value technique. Results: The S values for all investigated radionuclides used by OLINDA/EXM and the corresponding patient-specific S values calculated by Monte Carlo agreed within 2.3% on average for self-irradiation, and differed by as much as 105% for cross-organ irradiation. Total organ doses calculated by OLINDA/EXM and the voxel S value technique agreed with Monte Carlo results within approximately ±7%. Differences between right and left kidney doses determined by Monte Carlo were as high as 73%. Comparison of the Monte Carlo and voxel S value dose distributions showed that each method produced similar dose volume histograms with a minimum dose covering 90% of the volume (D90) agreeing within ±3%, on average. Conclusions: Several aspects of OLINDA/EXM dose calculation were compared with patient-specific dose estimates obtained using Monte Carlo. Differences in patient anatomy led to large differences in cross-organ doses. However, total organ doses were still in good agreement since most of the deposited dose is due to self-irradiation. Comparison of voxelized doses calculated by Monte Carlo and the voxel S value technique showed that the 3D dose distributions produced by the respective methods are nearly identical.« less

Multiple-time-stepping generalized hybrid Monte Carlo methods

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

Escribano, Bruno, E-mail: bescribano@bcamath.org; Akhmatskaya, Elena; IKERBASQUE, Basque Foundation for Science, E-48013 Bilbao

2015-01-01

Performance of the generalized shadow hybrid Monte Carlo (GSHMC) method [1], which proved to be superior in sampling efficiency over its predecessors [2–4], molecular dynamics and hybrid Monte Carlo, can be further improved by combining it with multi-time-stepping (MTS) and mollification of slow forces. We demonstrate that the comparatively simple modifications of the method not only lead to better performance of GSHMC itself but also allow for beating the best performed methods, which use the similar force splitting schemes. In addition we show that the same ideas can be successfully applied to the conventional generalized hybrid Monte Carlo method (GHMC).more » The resulting methods, MTS-GHMC and MTS-GSHMC, provide accurate reproduction of thermodynamic and dynamical properties, exact temperature control during simulation and computational robustness and efficiency. MTS-GHMC uses a generalized momentum update to achieve weak stochastic stabilization to the molecular dynamics (MD) integrator. MTS-GSHMC adds the use of a shadow (modified) Hamiltonian to filter the MD trajectories in the HMC scheme. We introduce a new shadow Hamiltonian formulation adapted to force-splitting methods. The use of such Hamiltonians improves the acceptance rate of trajectories and has a strong impact on the sampling efficiency of the method. Both methods were implemented in the open-source MD package ProtoMol and were tested on a water and a protein systems. Results were compared to those obtained using a Langevin Molly (LM) method [5] on the same systems. The test results demonstrate the superiority of the new methods over LM in terms of stability, accuracy and sampling efficiency. This suggests that putting the MTS approach in the framework of hybrid Monte Carlo and using the natural stochasticity offered by the generalized hybrid Monte Carlo lead to improving stability of MTS and allow for achieving larger step sizes in the simulation of complex systems.« less

Fabrication of Yolk-Shell Cu@C Nanocomposites as High-Performance Catalysts in Oxidative Carbonylation of Methanol to Dimethyl Carbonate

NASA Astrophysics Data System (ADS)

Wang, Juan; Hao, Panpan; Shi, Ruina; Yang, Leilei; Liu, Shusen; Zhao, Jinxian; Ren, Jun; Li, Zhong

2017-08-01

A facile way was developed to fabricate yolk-shell composites with tunable Cu cores encapsulated within hollow carbon spheres (Cu@C) with an average diameter about 210 nm and cavity size about 80 nm. During pyrolysis, the confined nanospace of hollow cavity ensures that the nucleation-and-growth process of Cu nanocrystals take place exclusively inside the cavities. The size of Cu cores can be easily tuned from 30 to 55 nm by varying the copper salt concentration. By deliberately creating shell porosity through KOH chemical activation, at an optimized KOH/HCS mass ratio of 1/4, the catalytic performance for the oxidative carbonylation of methanol to dimethyl carbonate (DMC) of the activated sample is enhanced remarkably with TOF up to 8.6 h-1 at methanol conversion of 17.1%. The activated yolk-shell catalyst shows promising catalytic properties involving the reusability with slight loss of catalytic activity and negligible leaching of activated components even after seven recycles, which is beneficial to the implementation of clean production for the eco-friendly chemical DMC thoroughly.

Prediction of carotenoids, cyanide and dry matter contents in fresh cassava root using NIRS and Hunter color techniques.

PubMed

Sánchez, T; Ceballos, H; Dufour, D; Ortiz, D; Morante, N; Calle, F; Zum Felde, T; Domínguez, M; Davrieux, F

2014-05-15

Efforts are currently underway to improve carotenoids content in cassava roots through conventional breeding as a strategy to reduce vitamin A deficiency. However, only few samples can be quantified each day for total carotenoids (TCC) and β-carotene (TBC) contents, limiting the gains from breeding. A database with >3000 samples was used to evaluate the potential of NIRS and chromameter devices to predict root quality traits. Maximum TTC and TBC were up to 25.5 and 16.6 μg/g (fresh weight basis), respectively. NIRS predictions were highly satisfactory for dry matter content (DMC, R(2): 0.96), TCC (R(2): 0.92) and TBC (R(2): 0.93). NIRS could also distinguish roots with high or low cyanogenic potential (R(2): 0.86). Hunter color parameters could also be used for predictions, but with lower accuracy than NIRS. NIRS or chromameter improve selection protocols, allowing faster gains from breeding. Results also demonstrate that TBC and DMC can be improved simultaneously (required for the adoption of biofortified cassava). Copyright © 2013 Elsevier Ltd. All rights reserved.

Developing a Tool for Measuring the Decision-Making Competence of Older Adults

PubMed Central

Finucane, Melissa L.; Gullion, Christina M.

2010-01-01

The authors evaluated the reliability and validity of a tool for measuring older adults’ decision-making competence (DMC). Two-hundred-five younger adults (25-45 years), 208 young-older adults (65-74 years), and 198 old-older adults (75-97 years) made judgments and decisions related to health, finance, and nutrition. Reliable indices of comprehension, dimension weighting, and cognitive reflection were developed. Unlike previous research, the authors were able to compare old-older with young-older adults’ performance. As hypothesized, old-older adults performed more poorly than young-older adults; both groups of older adults performed more poorly than younger adults. Hierarchical regression analyses showed that a large amount of variance in decision performance across age groups (including mean trends) could be accounted for by social variables, health measures, basic cognitive skills, attitudinal measures, and numeracy. Structural equation modeling revealed significant pathways from three exogenous latent factors (crystallized intelligence, other cognitive abilities, and age) to the endogenous DMC latent factor. Further research is needed to validate the meaning of performance on these tasks for real-life decision making. PMID:20545413

Development of many-body polarizable force fields for Li-battery applications: 2. LiTFSI-doped Oligoether, polyether, and carbonate-based electrolytes.

PubMed

Borodin, Oleg; Smith, Grant D

2006-03-30

A quantum chemistry study of Li(+) interactions with ethers, carbonates, alkanes, and a trifluoromethanesulfonylimide anion (TFSI(-)) was performed at the MP2, B3LYP, and HF levels using the aug-cc-pvDz basis set for solvents and TFSI(-) anion, and [8s4p3d/5s3p2d]-type basis set for Li. A classical many-polarizable force field was developed for the LiTFSI salt interacting with ethylene carbonate (EC), gamma-butyrolactone (GBL), dimethyl carbonate (DMC), acetone, oligoethers, n-alkanes, and perfluoroalkanes. Molecular dynamics (MD) simulations were performed for EC/LiTFSI, PC/LiTFSI, GBL/LiTFSI, DMC/LiTFSI, 1,2-dimethoxyethane/LiTFSI, pentaglyme/LiTFSI, and poly(ethylene oxide) (MW = 2380)/LiTFSI electrolytes at temperatures from 298 to 423 K and salt concentrations from 0.3 to 5 M. The ion and solvent self-diffusion coefficients, electrolyte conductivity, electrolyte density, LiTFSI apparent molar volumes, and structure of the Li(+) cation environment predicted by MD simulations were found in good agreement with experimental data.

Massively parallelized Monte Carlo software to calculate the light propagation in arbitrarily shaped 3D turbid media

NASA Astrophysics Data System (ADS)

Zoller, Christian; Hohmann, Ansgar; Ertl, Thomas; Kienle, Alwin

2017-07-01

The Monte Carlo method is often referred as the gold standard to calculate the light propagation in turbid media [1]. Especially for complex shaped geometries where no analytical solutions are available the Monte Carlo method becomes very important [1, 2]. In this work a Monte Carlo software is presented, to simulate the light propagation in complex shaped geometries. To improve the simulation time the code is based on OpenCL such that graphics cards can be used as well as other computing devices. Within the software an illumination concept is presented to realize easily all kinds of light sources, like spatial frequency domain (SFD), optical fibers or Gaussian beam profiles. Moreover different objects, which are not connected to each other, can be considered simultaneously, without any additional preprocessing. This Monte Carlo software can be used for many applications. In this work the transmission spectrum of a tooth and the color reconstruction of a virtual object are shown, using results from the Monte Carlo software.

The many-body Wigner Monte Carlo method for time-dependent ab-initio quantum simulations

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

Sellier, J.M., E-mail: jeanmichel.sellier@parallel.bas.bg; Dimov, I.

2014-09-15

The aim of ab-initio approaches is the simulation of many-body quantum systems from the first principles of quantum mechanics. These methods are traditionally based on the many-body Schrödinger equation which represents an incredible mathematical challenge. In this paper, we introduce the many-body Wigner Monte Carlo method in the context of distinguishable particles and in the absence of spin-dependent effects. Despite these restrictions, the method has several advantages. First of all, the Wigner formalism is intuitive, as it is based on the concept of a quasi-distribution function. Secondly, the Monte Carlo numerical approach allows scalability on parallel machines that is practicallymore » unachievable by means of other techniques based on finite difference or finite element methods. Finally, this method allows time-dependent ab-initio simulations of strongly correlated quantum systems. In order to validate our many-body Wigner Monte Carlo method, as a case study we simulate a relatively simple system consisting of two particles in several different situations. We first start from two non-interacting free Gaussian wave packets. We, then, proceed with the inclusion of an external potential barrier, and we conclude by simulating two entangled (i.e. correlated) particles. The results show how, in the case of negligible spin-dependent effects, the many-body Wigner Monte Carlo method provides an efficient and reliable tool to study the time-dependent evolution of quantum systems composed of distinguishable particles.« less

Baseball Monte Carlo Style.

ERIC Educational Resources Information Center

Houser, Larry L.

1981-01-01

Monte Carlo methods are used to simulate activities in baseball such as a team's "hot streak" and a hitter's "batting slump." Student participation in such simulations is viewed as a useful method of giving pupils a better understanding of the probability concepts involved. (MP)

Causes and consequences of cerebral small vessel disease. The RUN DMC study: a prospective cohort study. Study rationale and protocol.

PubMed

van Norden, Anouk Gw; de Laat, Karlijn F; Gons, Rob Ar; van Uden, Inge Wm; van Dijk, Ewoud J; van Oudheusden, Lucas Jb; Esselink, Rianne Aj; Bloem, Bastiaan R; van Engelen, Baziel Gm; Zwarts, Machiel J; Tendolkar, Indira; Olde-Rikkert, Marcel G; van der Vlugt, Maureen J; Zwiers, Marcel P; Norris, David G; de Leeuw, Frank-Erik

2011-02-28

Cerebral small vessel disease (SVD) is a frequent finding on CT and MRI scans of elderly people and is related to vascular risk factors and cognitive and motor impairment, ultimately leading to dementia or parkinsonism in some. In general, the relations are weak, and not all subjects with SVD become demented or get parkinsonism. This might be explained by the diversity of underlying pathology of both white matter lesions (WML) and the normal appearing white matter (NAWM). Both cannot be properly appreciated with conventional MRI. Diffusion tensor imaging (DTI) provides alternative information on microstructural white matter integrity. The association between SVD, its microstructural integrity, and incident dementia and parkinsonism has never been investigated. The RUN DMC study is a prospective cohort study on the risk factors and cognitive and motor consequences of brain changes among 503 non-demented elderly, aged between 50-85 years, with cerebral SVD. First follow up is being prepared for July 2011. Participants alive will be included and invited to the research centre to undergo a structured questionnaire on demographics and vascular risk factors, and a cognitive, and motor, assessment, followed by a MRI protocol including conventional MRI, DTI and resting state fMRI. The follow up of the RUN DMC study has the potential to further unravel the causes and possibly better predict the consequences of changes in white matter integrity in elderly with SVD by using relatively new imaging techniques. When proven, these changes might function as a surrogate endpoint for cognitive and motor function in future therapeutic trials. Our data could furthermore provide a better understanding of the pathophysiology of cognitive and motor disturbances in elderly with SVD. The execution and completion of the follow up of our study might ultimately unravel the role of SVD on the microstructural integrity of the white matter in the transition from "normal" aging to cognitive and motor decline and impairment and eventually to incident dementia and parkinsonism.

Integrative Conductance of Oxygen During Exercise at Altitude.

PubMed

Calbet, José A L; Lundby, Carsten; Boushel, Robert

2016-01-01

In the oxygen (O2) cascade downstream steps can never achieve higher flows of O2 than the preceding ones. At the lung the transfer of O2 is determined by the O2 gradient between the alveolar space and the lung capillaries and the O2 diffusing capacity (DLO2). While DLO2 may be increased several times during exercise by recruiting more lung capillaries and by increasing the oxygen carrying capacity of blood due to higher peripheral extraction of O2, the capacity to enhance the alveolocapillary PO2 gradient is more limited. The transfer of oxygen from the alveolar space to the hemoglobin (Hb) must overcome first the resistance offered by the alveolocapillary membrane (1/DM) and the capillary blood (1/θVc). The fractional contribution of each of these two components to DLO2 remains unknown. During exercise these resistances are reduced by the recruitment of lung capillaries. The factors that reduce the slope of the oxygen dissociation curve of the Hb (ODC) (i.e., lactic acidosis and hyperthermia) increase 1/θVc contributing to limit DLO2. These effects are accentuated in hypoxia. Reducing the size of the active muscle mass improves pulmonary gas exchange during exercise and reduces the rightward shift of the ODC. The flow of oxygen from the muscle capillaries to the mitochondria is pressumably limited by muscle O2 conductance (DmcO2) (an estimation of muscle oxygen diffusing capacity). However, during maximal whole body exercise in normoxia, a higher flow of O2 is achieved at the same pressure gradients after increasing blood [Hb], implying that in healthy humans exercising in normoxia there is a functional reserve in DmcO2. This conclusion is supported by the fact that during small muscle exercise in chronic hypoxia, peak exercise DmcO2 is similar to that observed during exercise in normoxia despite a markedly lower O2 pressure gradient driving diffusion.

CO₂ and O₂ evolution at high voltage cathode materials of Li-ion batteries: a differential electrochemical mass spectrometry study.

PubMed

Wang, Hongsen; Rus, Eric; Sakuraba, Takahito; Kikuchi, Jun; Kiya, Yasuyuki; Abruña, Héctor D

2014-07-01

A three-electrode differential electrochemical mass spectrometry (DEMS) cell has been developed to study the oxidative decomposition of electrolytes at high voltage cathode materials of Li-ion batteries. In this DEMS cell, the working electrode used was the same as the cathode electrode in real Li-ion batteries, i.e., a lithium metal oxide deposited on a porous aluminum foil current collector. A charged LiCoO2 or LiMn2O4 was used as the reference electrode, because of their insensitivity to air, when compared to lithium. A lithium sheet was used as the counter electrode. This DEMS cell closely approaches real Li-ion battery conditions, and thus the results obtained can be readily correlated with reactions occurring in real Li-ion batteries. Using DEMS, the oxidative stability of three electrolytes (1 M LiPF6 in EC/DEC, EC/DMC, and PC) at three cathode materials including LiCoO2, LiMn2O4, and LiNi(0.5)Mn(1.5)O4 were studied. We found that 1 M LiPF6 + EC/DMC electrolyte is quite stable up to 5.0 V, when LiNi(0.5)Mn(1.5)O4 is used as the cathode material. The EC/DMC solvent mixture was found to be the most stable for the three cathode materials, while EC/DEC was the least stable. The oxidative decomposition of the EC/DEC mixture solvent could be readily observed under operating conditions in our cell even at potentials as low as 4.4 V in 1 M LiPF6 + EC/DEC electrolyte on a LiCoO2 cathode, as indicated by CO2 and O2 evolution. The features of this DEMS cell to unveil solvent and electrolyte decomposition pathways are also described.

IRIS DMC products help explore the Tohoku earthquake

NASA Astrophysics Data System (ADS)

Trabant, C.; Hutko, A. R.; Bahavar, M.; Ahern, T. K.; Benson, R. B.; Casey, R.

2011-12-01

Within two hours after the great March 11, 2011 Tohoku earthquake the IRIS DMC started publishing automated data products through its Searchable Product Depository (SPUD), which provides quick viewing of many aspects of the data and preliminary analysis of this great earthquake. These products are part of the DMC's data product development effort intended to serve many purposes: stepping-stones for future research projects, data visualizations, data characterization, research result comparisons as well as outreach material. Our current and soon-to-be-released products that allow users to explore this and other global M>6.0 events include 1) Event Plots, which are a suite of maps, record sections, regional vespagrams and P-coda stacks 2) US Array Ground Motion Visualizations that show the vertical and horizontal global seismic wavefield sweeping across US Array including minor and major arc surface waves and their polarizations 3) back-projection movies that show the time history of short-period energy from the rupture 4) R1 source-time functions that show approximate duration and source directivity and 5) aftershock sequence maps and statistics movies based on NEIC alerts that self-update every hour in the first few days following the mainshock. Higher order information for the Tohoku event that can be inferred based on our products which will be highlighted include a rupture duration of order 150 sec (P-coda stacks, back-projections, R1 STFs) that ruptured approximately 400 km along strike primarily towards the south (back-projections, R1 STFs, aftershock animation) with a very low rupture velocity (back-projections, R1 STFs). All of our event-based products are automated and consistently produced shortly after the event so that they may serve as familiar baselines for the seismology research community. More details on these and other existing products are available at: http://www.iris.edu/dms/products/

Exploring the role and function of trial steering committees: results of an expert panel meeting.

PubMed

Harman, Nicola L; Conroy, Elizabeth J; Lewis, Steff C; Murray, Gordon; Norrie, John; Sydes, Matt R; Lane, J Athene; Altman, Douglas G; Baigent, Colin; Bliss, Judith M; Campbell, Marion K; Elbourne, Diana; Evans, Stephen; Sandercock, Peter; Gamble, Carrol

2015-12-30

The independent oversight of clinical trials, which is recommended by the Medical Research Council (MRC) Guidelines for Good Clinical Practice, is typically provided by an independent advisory Data Monitoring Committee (DMC) and an independent executive committee, to whom the DMC makes recommendations. The detailed roles and function of this executive committee, known as the Trial Steering Committee (TSC), have not previously been studied or reviewed since those originally proposed by the MRC in 1998. An expert panel (n = 7) was convened comprising statisticians, clinicians and trial methodologists with prior TSC experience. Twelve questions about the role and responsibilities of the TSC were discussed by the panel at two full-day meetings. Each meeting was transcribed in full and the discussions were summarised. The expert panel reached agreement on the role of the TSC, to which it was accountable, the membership, the definition of independence, and the experience and training needed. The management of ethical issues, difficult/complex situations and issues the TSC should not ask the DMC to make recommendations on were more difficult to discuss without specific examples, but support existed for further work to help share issues and to provide appropriate training for TSC members. Additional topics discussed, which had not been identified by previous work relating to the DMCs but were pertinent to the role of the TSC, included the following: review of data sharing requests, indemnity, lifespan of the TSC, general TSC administration, and the roles of both the Funder and the Sponsor. This paper presents recommendations that will contribute to the revision and update of the MRC TSC terms of reference. Uncertainty remains in some areas due to the absence of real-life examples; future guidance on these issues would benefit from a repository of case studies. Notably, the role of a patient and public involvement (PPI) contributor was not discussed, and further work is warranted to explore the role of a PPI contributor in independent trial oversight.

To what extent clay mineralogy affect soil aggregation? Insights from fractionation analyses conducted on soils under different land-uses.

NASA Astrophysics Data System (ADS)

Fernandez-Ugalde, O.; Barré, P.; Hubert, F.; Virto, I.; Girardin, C.; Ferrage, E.; Caner, L.; Chenu, C.

2012-04-01

Aggregation is a key process for soil functioning as it influences C storage, vulnerability to erosion and water holding capacity. While the influence of soil C content or tillage on aggregation has been documented, much less is known about the role of soil mineralogy. The aim of this study is to determine quantitatively if different clay minerals of a temperate soil contribute differently to aggregation and if their contribution is modulated by soil management. We compared the aggregate-size distribution of three cropping systems in a silt loam soil in Versailles (France): organic cropping system (ORG, tilled yearly), direct seeding mulch-based cropping system (DMC, tilled every 4 years), both from a long-term trial, and a nearby grassland. Soil samples from 0-5 cm were wet-sieved to 5 mm and air-dried before aggregate-size separation. For each aggregate class, fraction <2 µm was separated and analysed using X-ray diffraction. Organic C content was determined both in aggregates and <2-µm fractions. C content was lower in ORG than in the two other treatments. The proportion of large-macroaggregates (500-5000 µm) was greater in DMC and grassland; while microaggregates (50-250 µm) showed greater proportions in ORG. In the three treatments, microaggregates had the greatest amount of clays, with preferential accumulation of smectitic phases. In grassland, clays from all aggregated fractions showed more smectitic phases than free-clay fraction. The results indicate that smectitic phases contributed particularly to the microaggregates dynamics. Their contribution to aggregation was lower for larger aggregate sizes where the influence of organic matter was preponderant. Moreover, it was observed that cultivation (ORG and DMC treatments) reduced the relative enrichment of smectitic phases in stable aggregates which makes them more vulnerable to slaking erosion and alters their physico-chemical functions.

Accelerate quasi Monte Carlo method for solving systems of linear algebraic equations through shared memory

NASA Astrophysics Data System (ADS)

Lai, Siyan; Xu, Ying; Shao, Bo; Guo, Menghan; Lin, Xiaola

2017-04-01

In this paper we study on Monte Carlo method for solving systems of linear algebraic equations (SLAE) based on shared memory. Former research demostrated that GPU can effectively speed up the computations of this issue. Our purpose is to optimize Monte Carlo method simulation on GPUmemoryachritecture specifically. Random numbers are organized to storein shared memory, which aims to accelerate the parallel algorithm. Bank conflicts can be avoided by our Collaborative Thread Arrays(CTA)scheme. The results of experiments show that the shared memory based strategy can speed up the computaions over than 3X at most.

Harnessing graphical structure in Markov chain Monte Carlo learning

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

Stolorz, P.E.; Chew P.C.

1996-12-31

The Monte Carlo method is recognized as a useful tool in learning and probabilistic inference methods common to many datamining problems. Generalized Hidden Markov Models and Bayes nets are especially popular applications. However, the presence of multiple modes in many relevant integrands and summands often renders the method slow and cumbersome. Recent mean field alternatives designed to speed things up have been inspired by experience gleaned from physics. The current work adopts an approach very similar to this in spirit, but focusses instead upon dynamic programming notions as a basis for producing systematic Monte Carlo improvements. The idea is tomore » approximate a given model by a dynamic programming-style decomposition, which then forms a scaffold upon which to build successively more accurate Monte Carlo approximations. Dynamic programming ideas alone fail to account for non-local structure, while standard Monte Carlo methods essentially ignore all structure. However, suitably-crafted hybrids can successfully exploit the strengths of each method, resulting in algorithms that combine speed with accuracy. The approach relies on the presence of significant {open_quotes}local{close_quotes} information in the problem at hand. This turns out to be a plausible assumption for many important applications. Example calculations are presented, and the overall strengths and weaknesses of the approach are discussed.« less

Integration of Monte-Carlo ray tracing with a stochastic optimisation method: application to the design of solar receiver geometry.

PubMed

Asselineau, Charles-Alexis; Zapata, Jose; Pye, John

2015-06-01

A stochastic optimisation method adapted to illumination and radiative heat transfer problems involving Monte-Carlo ray-tracing is presented. A solar receiver shape optimisation case study illustrates the advantages of the method and its potential: efficient receivers are identified using a moderate computational cost.

Self-learning Monte Carlo method

DOE PAGES

Liu, Junwei; Qi, Yang; Meng, Zi Yang; ...

2017-01-04

Monte Carlo simulation is an unbiased numerical tool for studying classical and quantum many-body systems. One of its bottlenecks is the lack of a general and efficient update algorithm for large size systems close to the phase transition, for which local updates perform badly. In this Rapid Communication, we propose a general-purpose Monte Carlo method, dubbed self-learning Monte Carlo (SLMC), in which an efficient update algorithm is first learned from the training data generated in trial simulations and then used to speed up the actual simulation. Lastly, we demonstrate the efficiency of SLMC in a spin model at the phasemore » transition point, achieving a 10–20 times speedup.« less

A method to develop vocabulary checklists in new languages and their validity to assess early language development.

PubMed

Prado, Elizabeth L; Phuka, John; Ocansey, Eugenia; Maleta, Kenneth; Ashorn, Per; Ashorn, Ulla; Adu-Afarwuah, Seth; Oaks, Brietta M; Lartey, Anna; Dewey, Kathryn G

2018-05-11

Since the adoption of United Nations' Sustainable Goal 4.2 to ensure that all children have access to quality early child development (ECD) so that they are ready for primary education, the demand for valid ECD assessments has increased in contexts where they do not yet exist. The development of early language ability is important for school readiness. Our objective was to evaluate the validity of a method to develop vocabulary checklists in new languages to assess early language development, based on the MacArthur-Bates Communicative Development Inventories. Through asking mothers of young children what words their children say and through pilot testing, we developed 100-word vocabulary checklists in multilingual contexts in Malawi and Ghana. In Malawi, we evaluated the validity of the vocabulary checklist among 29 children age 17-25 months compared to three language measures assessed concurrently: Developmental Milestones Checklist-II (DMC-II) language scale, Malawi Developmental Assessment Tool (MDAT) language scale, and the number of different words (NDW) in 30-min recordings of spontaneous speech. In Ghana, we assessed the predictive validity of the vocabulary checklist at age 18 months to forecast language, pre-academic, and other skills at age 4-6 years among 869 children. We also compared the predictive validity of the vocabulary checklist scores to that of other developmental assessments administered at age 18 months. In Malawi, the Spearman's correlation of the vocabulary checklist score with DMC-II language was 0.46 (p = 0.049), with MDAT language was 0.66 (p = 0.016) and with NDW was 0.50 (p = 0.033). In Ghana, the 18-month vocabulary checklist score showed the strongest (rho = 0.12-0.26) and most consistent (8/12) associations with preschool scores, compared to the other 18-month assessments. The largest coefficients were the correlations of the 18-month vocabulary score with the preschool cognitive factor score (rho = 0.26), language score (0.25), and pre-academic score (0.24). We have demonstrated the validity of a method to develop vocabulary checklists in new languages, which can be used in multilingual contexts, using a feasible adaptation process requiring about 2 weeks. This is a promising method to assess early language development, which is associated with later preschool language, cognitive, and pre-academic skills.

Time-dependent integral equations of neutron transport for calculating the kinetics of nuclear reactors by the Monte Carlo method

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

Davidenko, V. D., E-mail: Davidenko-VD@nrcki.ru; Zinchenko, A. S., E-mail: zin-sn@mail.ru; Harchenko, I. K.

2016-12-15

Integral equations for the shape functions in the adiabatic, quasi-static, and improved quasi-static approximations are presented. The approach to solving these equations by the Monte Carlo method is described.

Accuracy of Monte Carlo simulations compared to in-vivo MDCT dosimetry

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

Bostani, Maryam, E-mail: mbostani@mednet.ucla.edu; McMillan, Kyle; Cagnon, Chris H.

Purpose: The purpose of this study was to assess the accuracy of a Monte Carlo simulation-based method for estimating radiation dose from multidetector computed tomography (MDCT) by comparing simulated doses in ten patients to in-vivo dose measurements. Methods: MD Anderson Cancer Center Institutional Review Board approved the acquisition of in-vivo rectal dose measurements in a pilot study of ten patients undergoing virtual colonoscopy. The dose measurements were obtained by affixing TLD capsules to the inner lumen of rectal catheters. Voxelized patient models were generated from the MDCT images of the ten patients, and the dose to the TLD for allmore » exposures was estimated using Monte Carlo based simulations. The Monte Carlo simulation results were compared to the in-vivo dose measurements to determine accuracy. Results: The calculated mean percent difference between TLD measurements and Monte Carlo simulations was −4.9% with standard deviation of 8.7% and a range of −22.7% to 5.7%. Conclusions: The results of this study demonstrate very good agreement between simulated and measured doses in-vivo. Taken together with previous validation efforts, this work demonstrates that the Monte Carlo simulation methods can provide accurate estimates of radiation dose in patients undergoing CT examinations.« less

QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids

NASA Astrophysics Data System (ADS)

Kim, Jeongnim; Baczewski, Andrew D.; Beaudet, Todd D.; Benali, Anouar; Chandler Bennett, M.; Berrill, Mark A.; Blunt, Nick S.; Josué Landinez Borda, Edgar; Casula, Michele; Ceperley, David M.; Chiesa, Simone; Clark, Bryan K.; Clay, Raymond C., III; Delaney, Kris T.; Dewing, Mark; Esler, Kenneth P.; Hao, Hongxia; Heinonen, Olle; Kent, Paul R. C.; Krogel, Jaron T.; Kylänpää, Ilkka; Li, Ying Wai; Lopez, M. Graham; Luo, Ye; Malone, Fionn D.; Martin, Richard M.; Mathuriya, Amrita; McMinis, Jeremy; Melton, Cody A.; Mitas, Lubos; Morales, Miguel A.; Neuscamman, Eric; Parker, William D.; Pineda Flores, Sergio D.; Romero, Nichols A.; Rubenstein, Brenda M.; Shea, Jacqueline A. R.; Shin, Hyeondeok; Shulenburger, Luke; Tillack, Andreas F.; Townsend, Joshua P.; Tubman, Norm M.; Van Der Goetz, Brett; Vincent, Jordan E.; ChangMo Yang, D.; Yang, Yubo; Zhang, Shuai; Zhao, Luning

2018-05-01

QMCPACK is an open source quantum Monte Carlo package for ab initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum Monte Carlo algorithms include variational, diffusion, and reptation Monte Carlo. QMCPACK uses Slater–Jastrow type trial wavefunctions in conjunction with a sophisticated optimizer capable of optimizing tens of thousands of parameters. The orbital space auxiliary-field quantum Monte Carlo method is also implemented, enabling cross validation between different highly accurate methods. The code is specifically optimized for calculations with large numbers of electrons on the latest high performance computing architectures, including multicore central processing unit and graphical processing unit systems. We detail the program’s capabilities, outline its structure, and give examples of its use in current research calculations. The package is available at http://qmcpack.org.

QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids.

PubMed

Kim, Jeongnim; Baczewski, Andrew T; Beaudet, Todd D; Benali, Anouar; Bennett, M Chandler; Berrill, Mark A; Blunt, Nick S; Borda, Edgar Josué Landinez; Casula, Michele; Ceperley, David M; Chiesa, Simone; Clark, Bryan K; Clay, Raymond C; Delaney, Kris T; Dewing, Mark; Esler, Kenneth P; Hao, Hongxia; Heinonen, Olle; Kent, Paul R C; Krogel, Jaron T; Kylänpää, Ilkka; Li, Ying Wai; Lopez, M Graham; Luo, Ye; Malone, Fionn D; Martin, Richard M; Mathuriya, Amrita; McMinis, Jeremy; Melton, Cody A; Mitas, Lubos; Morales, Miguel A; Neuscamman, Eric; Parker, William D; Pineda Flores, Sergio D; Romero, Nichols A; Rubenstein, Brenda M; Shea, Jacqueline A R; Shin, Hyeondeok; Shulenburger, Luke; Tillack, Andreas F; Townsend, Joshua P; Tubman, Norm M; Van Der Goetz, Brett; Vincent, Jordan E; Yang, D ChangMo; Yang, Yubo; Zhang, Shuai; Zhao, Luning

2018-05-16

QMCPACK is an open source quantum Monte Carlo package for ab initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum Monte Carlo algorithms include variational, diffusion, and reptation Monte Carlo. QMCPACK uses Slater-Jastrow type trial wavefunctions in conjunction with a sophisticated optimizer capable of optimizing tens of thousands of parameters. The orbital space auxiliary-field quantum Monte Carlo method is also implemented, enabling cross validation between different highly accurate methods. The code is specifically optimized for calculations with large numbers of electrons on the latest high performance computing architectures, including multicore central processing unit and graphical processing unit systems. We detail the program's capabilities, outline its structure, and give examples of its use in current research calculations. The package is available at http://qmcpack.org.

Poster — Thur Eve — 14: Improving Tissue Segmentation for Monte Carlo Dose Calculation using DECT

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

Di Salvio, A.; Bedwani, S.; Carrier, J-F.

2014-08-15

Purpose: To improve Monte Carlo dose calculation accuracy through a new tissue segmentation technique with dual energy CT (DECT). Methods: Electron density (ED) and effective atomic number (EAN) can be extracted directly from DECT data with a stoichiometric calibration method. Images are acquired with Monte Carlo CT projections using the user code egs-cbct and reconstructed using an FDK backprojection algorithm. Calibration is performed using projections of a numerical RMI phantom. A weighted parameter algorithm then uses both EAN and ED to assign materials to voxels from DECT simulated images. This new method is compared to a standard tissue characterization frommore » single energy CT (SECT) data using a segmented calibrated Hounsfield unit (HU) to ED curve. Both methods are compared to the reference numerical head phantom. Monte Carlo simulations on uniform phantoms of different tissues using dosxyz-nrc show discrepancies in depth-dose distributions. Results: Both SECT and DECT segmentation methods show similar performance assigning soft tissues. Performance is however improved with DECT in regions with higher density, such as bones, where it assigns materials correctly 8% more often than segmentation with SECT, considering the same set of tissues and simulated clinical CT images, i.e. including noise and reconstruction artifacts. Furthermore, Monte Carlo results indicate that kV photon beam depth-dose distributions can double between two tissues of density higher than muscle. Conclusions: A direct acquisition of ED and the added information of EAN with DECT data improves tissue segmentation and increases the accuracy of Monte Carlo dose calculation in kV photon beams.« less

Monte Carlo methods for multidimensional integration for European option pricing

NASA Astrophysics Data System (ADS)

Todorov, V.; Dimov, I. T.

2016-10-01

In this paper, we illustrate examples of highly accurate Monte Carlo and quasi-Monte Carlo methods for multiple integrals related to the evaluation of European style options. The idea is that the value of the option is formulated in terms of the expectation of some random variable; then the average of independent samples of this random variable is used to estimate the value of the option. First we obtain an integral representation for the value of the option using the risk neutral valuation formula. Then with an appropriations change of the constants we obtain a multidimensional integral over the unit hypercube of the corresponding dimensionality. Then we compare a specific type of lattice rules over one of the best low discrepancy sequence of Sobol for numerical integration. Quasi-Monte Carlo methods are compared with Adaptive and Crude Monte Carlo techniques for solving the problem. The four approaches are completely different thus it is a question of interest to know which one of them outperforms the other for evaluation multidimensional integrals in finance. Some of the advantages and disadvantages of the developed algorithms are discussed.

Stabilizing canonical-ensemble calculations in the auxiliary-field Monte Carlo method

NASA Astrophysics Data System (ADS)

Gilbreth, C. N.; Alhassid, Y.

2015-03-01

Quantum Monte Carlo methods are powerful techniques for studying strongly interacting Fermi systems. However, implementing these methods on computers with finite-precision arithmetic requires careful attention to numerical stability. In the auxiliary-field Monte Carlo (AFMC) method, low-temperature or large-model-space calculations require numerically stabilized matrix multiplication. When adapting methods used in the grand-canonical ensemble to the canonical ensemble of fixed particle number, the numerical stabilization increases the number of required floating-point operations for computing observables by a factor of the size of the single-particle model space, and thus can greatly limit the systems that can be studied. We describe an improved method for stabilizing canonical-ensemble calculations in AFMC that exhibits better scaling, and present numerical tests that demonstrate the accuracy and improved performance of the method.

Automatic variance reduction for Monte Carlo simulations via the local importance function transform

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

Turner, S.A.

1996-02-01

The author derives a transformed transport problem that can be solved theoretically by analog Monte Carlo with zero variance. However, the Monte Carlo simulation of this transformed problem cannot be implemented in practice, so he develops a method for approximating it. The approximation to the zero variance method consists of replacing the continuous adjoint transport solution in the transformed transport problem by a piecewise continuous approximation containing local biasing parameters obtained from a deterministic calculation. He uses the transport and collision processes of the transformed problem to bias distance-to-collision and selection of post-collision energy groups and trajectories in a traditionalmore » Monte Carlo simulation of ``real`` particles. He refers to the resulting variance reduction method as the Local Importance Function Transform (LIFI) method. He demonstrates the efficiency of the LIFT method for several 3-D, linearly anisotropic scattering, one-group, and multigroup problems. In these problems the LIFT method is shown to be more efficient than the AVATAR scheme, which is one of the best variance reduction techniques currently available in a state-of-the-art Monte Carlo code. For most of the problems considered, the LIFT method produces higher figures of merit than AVATAR, even when the LIFT method is used as a ``black box``. There are some problems that cause trouble for most variance reduction techniques, and the LIFT method is no exception. For example, the author demonstrates that problems with voids, or low density regions, can cause a reduction in the efficiency of the LIFT method. However, the LIFT method still performs better than survival biasing and AVATAR in these difficult cases.« less

Backward and forward Monte Carlo method for vector radiative transfer in a two-dimensional graded index medium

NASA Astrophysics Data System (ADS)

Qian, Lin-Feng; Shi, Guo-Dong; Huang, Yong; Xing, Yu-Ming

2017-10-01

In vector radiative transfer, backward ray tracing is seldom used. We present a backward and forward Monte Carlo method to simulate vector radiative transfer in a two-dimensional graded index medium, which is new and different from the conventional Monte Carlo method. The backward and forward Monte Carlo method involves dividing the ray tracing into two processes backward tracing and forward tracing. In multidimensional graded index media, the trajectory of a ray is usually a three-dimensional curve. During the transport of a polarization ellipse, the curved ray trajectory will induce geometrical effects and cause Stokes parameters to continuously change. The solution processes for a non-scattering medium and an anisotropic scattering medium are analysed. We also analyse some parameters that influence the Stokes vector in two-dimensional graded index media. The research shows that the Q component of the Stokes vector cannot be ignored. However, the U and V components of the Stokes vector are very small.

Dynamic Monte Carlo description of thermal desorption processes

NASA Astrophysics Data System (ADS)

Weinketz, Sieghard

1994-07-01

The applicability of the dynamic Monte Carlo method of Fichthorn and Weinberg, in which the time evolution of a system is described in terms of the absolute number of different microscopic possible events and their associated transition rates, is discussed for the case of thermal desorption simulations. It is shown that the definition of the time increment at each successful event leads naturally to the macroscopic differential equation of desorption, in the case of simple first- and second-order processes in which the only possible events are desorption and diffusion. This equivalence is numerically demonstrated for a second-order case. In the sequence, the equivalence of this method with the Monte Carlo method of Sales and Zgrablich for more complex desorption processes, allowing for lateral interactions between adsorbates, is shown, even though the dynamic Monte Carlo method does not bear their limitation of a rapid surface diffusion condition, thus being able to describe a more complex ``kinetics'' of surface reactive processes, and therefore be applied to a wider class of phenomena, such as surface catalysis.

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

NASA Astrophysics Data System (ADS)

Schröder, Markus; Meyer, Hans-Dieter

2017-08-01

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

Illustrator Draftsman 1 and C. Rate Training Manual. Revised 1973.

ERIC Educational Resources Information Center

Naval Training Publications Detachment, Washington, DC.

The training manual is intended to serve as an aid for men who are seeking to acquire the theoretical knowledge and the operational skills required of candidates for advancement to Illustrator Draftsman First Class (DM 1) or Chief Illustrator Draftsman (DMC). It includes subject matter that is related to both the knowledge factors and the…

A Monte Carlo Evaluation of Estimated Parameters of Five Shrinkage Estimate Formuli.

ERIC Educational Resources Information Center

Newman, Isadore; And Others

A Monte Carlo study was conducted to estimate the efficiency of and the relationship between five equations and the use of cross validation as methods for estimating shrinkage in multiple correlations. Two of the methods were intended to estimate shrinkage to population values and the other methods were intended to estimate shrinkage from sample…

Depletion Calculations Based on Perturbations. Application to the Study of a Rep-Like Assembly at Beginning of Cycle with TRIPOLI-4®.

NASA Astrophysics Data System (ADS)

Dieudonne, Cyril; Dumonteil, Eric; Malvagi, Fausto; M'Backé Diop, Cheikh

2014-06-01

For several years, Monte Carlo burnup/depletion codes have appeared, which couple Monte Carlo codes to simulate the neutron transport to deterministic methods, which handle the medium depletion due to the neutron flux. Solving Boltzmann and Bateman equations in such a way allows to track fine 3-dimensional effects and to get rid of multi-group hypotheses done by deterministic solvers. The counterpart is the prohibitive calculation time due to the Monte Carlo solver called at each time step. In this paper we present a methodology to avoid the repetitive and time-expensive Monte Carlo simulations, and to replace them by perturbation calculations: indeed the different burnup steps may be seen as perturbations of the isotopic concentration of an initial Monte Carlo simulation. In a first time we will present this method, and provide details on the perturbative technique used, namely the correlated sampling. In a second time the implementation of this method in the TRIPOLI-4® code will be discussed, as well as the precise calculation scheme a meme to bring important speed-up of the depletion calculation. Finally, this technique will be used to calculate the depletion of a REP-like assembly, studied at beginning of its cycle. After having validated the method with a reference calculation we will show that it can speed-up by nearly an order of magnitude standard Monte-Carlo depletion codes.

Off-diagonal expansion quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Albash, Tameem; Wagenbreth, Gene; Hen, Itay

2017-12-01

We propose a Monte Carlo algorithm designed to simulate quantum as well as classical systems at equilibrium, bridging the algorithmic gap between quantum and classical thermal simulation algorithms. The method is based on a decomposition of the quantum partition function that can be viewed as a series expansion about its classical part. We argue that the algorithm not only provides a theoretical advancement in the field of quantum Monte Carlo simulations, but is optimally suited to tackle quantum many-body systems that exhibit a range of behaviors from "fully quantum" to "fully classical," in contrast to many existing methods. We demonstrate the advantages, sometimes by orders of magnitude, of the technique by comparing it against existing state-of-the-art schemes such as path integral quantum Monte Carlo and stochastic series expansion. We also illustrate how our method allows for the unification of quantum and classical thermal parallel tempering techniques into a single algorithm and discuss its practical significance.

Light propagation along the pericardium meridian at human wrist as evidenced by the optical experiment and Monte Carlo method.

PubMed

Jiang, Yi-fan; Chen, Chang-shui; Liu, Xiao-mei; Liu, Rong-ting; Liu, Song-hao

2015-04-01

To explore the characteristics of light propagation along the Pericardium Meridian and its surrounding areas at human wrist by using optical experiment and Monte Carlo method. An experiment was carried out to obtain the distribution of diffuse light on Pericardium Meridian line and its surrounding areas at the wrist, and then a simplified model based on the anatomical structure was proposed to simulate the light transportation within the same area by using Monte Carlo method. The experimental results showed strong accordance with the Monte Carlo simulation that the light propagation along the Pericardium Meridian had an advantage over its surrounding areas at the wrist. The advantage of light transport along Pericardium Merdian line was related to components and structure of tissue, also the anatomical structure of the area that the Pericardium Meridian line runs.

Optimised Iteration in Coupled Monte Carlo - Thermal-Hydraulics Calculations

NASA Astrophysics Data System (ADS)

Hoogenboom, J. Eduard; Dufek, Jan

2014-06-01

This paper describes an optimised iteration scheme for the number of neutron histories and the relaxation factor in successive iterations of coupled Monte Carlo and thermal-hydraulic reactor calculations based on the stochastic iteration method. The scheme results in an increasing number of neutron histories for the Monte Carlo calculation in successive iteration steps and a decreasing relaxation factor for the spatial power distribution to be used as input to the thermal-hydraulics calculation. The theoretical basis is discussed in detail and practical consequences of the scheme are shown, among which a nearly linear increase per iteration of the number of cycles in the Monte Carlo calculation. The scheme is demonstrated for a full PWR type fuel assembly. Results are shown for the axial power distribution during several iteration steps. A few alternative iteration method are also tested and it is concluded that the presented iteration method is near optimal.

Geometry and Dynamics for Markov Chain Monte Carlo

NASA Astrophysics Data System (ADS)

Barp, Alessandro; Briol, François-Xavier; Kennedy, Anthony D.; Girolami, Mark

2018-03-01

Markov Chain Monte Carlo methods have revolutionised mathematical computation and enabled statistical inference within many previously intractable models. In this context, Hamiltonian dynamics have been proposed as an efficient way of building chains which can explore probability densities efficiently. The method emerges from physics and geometry and these links have been extensively studied by a series of authors through the last thirty years. However, there is currently a gap between the intuitions and knowledge of users of the methodology and our deep understanding of these theoretical foundations. The aim of this review is to provide a comprehensive introduction to the geometric tools used in Hamiltonian Monte Carlo at a level accessible to statisticians, machine learners and other users of the methodology with only a basic understanding of Monte Carlo methods. This will be complemented with some discussion of the most recent advances in the field which we believe will become increasingly relevant to applied scientists.

Off-diagonal expansion quantum Monte Carlo.

PubMed

Albash, Tameem; Wagenbreth, Gene; Hen, Itay

2017-12-01

We propose a Monte Carlo algorithm designed to simulate quantum as well as classical systems at equilibrium, bridging the algorithmic gap between quantum and classical thermal simulation algorithms. The method is based on a decomposition of the quantum partition function that can be viewed as a series expansion about its classical part. We argue that the algorithm not only provides a theoretical advancement in the field of quantum Monte Carlo simulations, but is optimally suited to tackle quantum many-body systems that exhibit a range of behaviors from "fully quantum" to "fully classical," in contrast to many existing methods. We demonstrate the advantages, sometimes by orders of magnitude, of the technique by comparing it against existing state-of-the-art schemes such as path integral quantum Monte Carlo and stochastic series expansion. We also illustrate how our method allows for the unification of quantum and classical thermal parallel tempering techniques into a single algorithm and discuss its practical significance.

Geodesic Monte Carlo on Embedded Manifolds

PubMed Central

Byrne, Simon; Girolami, Mark

2013-01-01

Markov chain Monte Carlo methods explicitly defined on the manifold of probability distributions have recently been established. These methods are constructed from diffusions across the manifold and the solution of the equations describing geodesic flows in the Hamilton–Jacobi representation. This paper takes the differential geometric basis of Markov chain Monte Carlo further by considering methods to simulate from probability distributions that themselves are defined on a manifold, with common examples being classes of distributions describing directional statistics. Proposal mechanisms are developed based on the geodesic flows over the manifolds of support for the distributions, and illustrative examples are provided for the hypersphere and Stiefel manifold of orthonormal matrices. PMID:25309024

Probabilistic power flow using improved Monte Carlo simulation method with correlated wind sources

NASA Astrophysics Data System (ADS)

Bie, Pei; Zhang, Buhan; Li, Hang; Deng, Weisi; Wu, Jiasi

2017-01-01

Probabilistic Power Flow (PPF) is a very useful tool for power system steady-state analysis. However, the correlation among different random injection power (like wind power) brings great difficulties to calculate PPF. Monte Carlo simulation (MCS) and analytical methods are two commonly used methods to solve PPF. MCS has high accuracy but is very time consuming. Analytical method like cumulants method (CM) has high computing efficiency but the cumulants calculating is not convenient when wind power output does not obey any typical distribution, especially when correlated wind sources are considered. In this paper, an Improved Monte Carlo simulation method (IMCS) is proposed. The joint empirical distribution is applied to model different wind power output. This method combines the advantages of both MCS and analytical method. It not only has high computing efficiency, but also can provide solutions with enough accuracy, which is very suitable for on-line analysis.

A comparative study of Conroy and Monte Carlo methods applied to multiple quadratures and multiple scattering

NASA Technical Reports Server (NTRS)

Deepak, A.; Fluellen, A.

1978-01-01

An efficient numerical method of multiple quadratures, the Conroy method, is applied to the problem of computing multiple scattering contributions in the radiative transfer through realistic planetary atmospheres. A brief error analysis of the method is given and comparisons are drawn with the more familiar Monte Carlo method. Both methods are stochastic problem-solving models of a physical or mathematical process and utilize the sampling scheme for points distributed over a definite region. In the Monte Carlo scheme the sample points are distributed randomly over the integration region. In the Conroy method, the sample points are distributed systematically, such that the point distribution forms a unique, closed, symmetrical pattern which effectively fills the region of the multidimensional integration. The methods are illustrated by two simple examples: one, of multidimensional integration involving two independent variables, and the other, of computing the second order scattering contribution to the sky radiance.

Ex Post Facto Monte Carlo Variance Reduction

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

Booth, Thomas E.

The variance in Monte Carlo particle transport calculations is often dominated by a few particles whose importance increases manyfold on a single transport step. This paper describes a novel variance reduction method that uses a large importance change as a trigger to resample the offending transport step. That is, the method is employed only after (ex post facto) a random walk attempts a transport step that would otherwise introduce a large variance in the calculation.Improvements in two Monte Carlo transport calculations are demonstrated empirically using an ex post facto method. First, the method is shown to reduce the variance inmore » a penetration problem with a cross-section window. Second, the method empirically appears to modify a point detector estimator from an infinite variance estimator to a finite variance estimator.« less

Multilevel sequential Monte Carlo samplers

DOE PAGES

Beskos, Alexandros; Jasra, Ajay; Law, Kody; ...

2016-08-24

Here, we study the approximation of expectations w.r.t. probability distributions associated to the solution of partial differential equations (PDEs); this scenario appears routinely in Bayesian inverse problems. In practice, one often has to solve the associated PDE numerically, using, for instance finite element methods and leading to a discretisation bias, with the step-size level h L. In addition, the expectation cannot be computed analytically and one often resorts to Monte Carlo methods. In the context of this problem, it is known that the introduction of the multilevel Monte Carlo (MLMC) method can reduce the amount of computational effort to estimate expectations, for a given level of error. This is achieved via a telescoping identity associated to a Monte Carlo approximation of a sequence of probability distributions with discretisation levelsmore » $${\\infty}$$ >h 0>h 1 ...>h L. In many practical problems of interest, one cannot achieve an i.i.d. sampling of the associated sequence of probability distributions. A sequential Monte Carlo (SMC) version of the MLMC method is introduced to deal with this problem. In conclusion, it is shown that under appropriate assumptions, the attractive property of a reduction of the amount of computational effort to estimate expectations, for a given level of error, can be maintained within the SMC context.« less

Radial-based tail methods for Monte Carlo simulations of cylindrical interfaces

NASA Astrophysics Data System (ADS)

Goujon, Florent; Bêche, Bruno; Malfreyt, Patrice; Ghoufi, Aziz

2018-03-01

In this work, we implement for the first time the radial-based tail methods for Monte Carlo simulations of cylindrical interfaces. The efficiency of this method is then evaluated through the calculation of surface tension and coexisting properties. We show that the inclusion of tail corrections during the course of the Monte Carlo simulation impacts the coexisting and the interfacial properties. We establish that the long range corrections to the surface tension are the same order of magnitude as those obtained from planar interface. We show that the slab-based tail method does not amend the localization of the Gibbs equimolar dividing surface. Additionally, a non-monotonic behavior of surface tension is exhibited as a function of the radius of the equimolar dividing surface.

A surrogate accelerated multicanonical Monte Carlo method for uncertainty quantification

NASA Astrophysics Data System (ADS)

Wu, Keyi; Li, Jinglai

2016-09-01

In this work we consider a class of uncertainty quantification problems where the system performance or reliability is characterized by a scalar parameter y. The performance parameter y is random due to the presence of various sources of uncertainty in the system, and our goal is to estimate the probability density function (PDF) of y. We propose to use the multicanonical Monte Carlo (MMC) method, a special type of adaptive importance sampling algorithms, to compute the PDF of interest. Moreover, we develop an adaptive algorithm to construct local Gaussian process surrogates to further accelerate the MMC iterations. With numerical examples we demonstrate that the proposed method can achieve several orders of magnitudes of speedup over the standard Monte Carlo methods.

Interoperability of Landsat and DMC imagery for continuous detection and quantification of nonindustrial forest harvests in the Western Upper Peninsula of Michigan, USA

NASA Astrophysics Data System (ADS)

Mayer, A. L.; Tortini, R.; Maianti, P.

2013-12-01

The relationship between human land use and land cover change is critical to sustainable forest management. Land use decisions by small land managers aggregate into substantial land cover changes at landscape and regional scales. Land ownership across large portions of the Upper Great Lakes region is in considerable flux, as large timber industry tracts are split into many smaller non-industrial ownerships, and new owners prioritize amenity and non-timber forest values. Nonindustrial Private Forest (NIPF) owners also transfer their properties to younger generations or other NIPF owners with different management approaches and goals. Survey data on intended harvests and sales are available through the National Woodland Owner Survey (NWOS), run by the USDA Forest Service. However, the disparity between NIPF owner-stated plans to harvest, and what actually occurs, can be substantially different, especially if annual fluctuations in timber prices or general economic fluctuations cause NIPF owners to deviate from their stated management and ownership intentions. This reduces the NWOS' utility. Remote sensing data have considerable value for identifying small scale harvests and, paired with ownership data at the parcel scale, can measure NIPF harvest rates as related to ownership change at a regional scale. Here we focus on the Western Upper Peninsula of Michigan (WUP) and the most recent decade to develop our methodology, using primarily Landsat images from 2003-2013. However, Landsat data series are characterized by gaps in coverage over long temporal and large spatial scales, and so a methodology to combine multiple remote sensing data sources is necessary for regional-scale land use/land cover change research. We filled these gaps by integrating the available Landsat time series with DMC imagery. We then combined these data with GIS overlays of the parcels and stand-level data on removed basal area (BA) during known harvesting events to develop a classification of harvest intensity for the WUP. Images taken during peak growing season were preferred to calculate NDVI and ΔNDVI, and in general for enhancing possible spectral changes. We classified the harvests as clear cut, selective harvesting or thinning using an object-based image analysis. In particular, we defined a clear cut a harvesting event in which ~90-100% BA is removed, commercial harvesting if ~50-80% BA is removed and thinning if ~20-40% BA removal. This work demonstrates that DMC images can effectively fill the Landsat data gap for the detection and quantification of harvesting events. Preliminary results show that the method is capable of identifying harvests down to ~20% BA removal. These results can then be used to monitor the accuracy of the NWOS, and to develop a probability estimate of harvest given either ownership change or changes in market conditions.

Evaluation of an analytic linear Boltzmann transport equation solver for high-density inhomogeneities

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

Lloyd, S. A. M.; Ansbacher, W.; Department of Physics and Astronomy, University of Victoria, Victoria, British Columbia V8W 3P6

2013-01-15

Purpose: Acuros external beam (Acuros XB) is a novel dose calculation algorithm implemented through the ECLIPSE treatment planning system. The algorithm finds a deterministic solution to the linear Boltzmann transport equation, the same equation commonly solved stochastically by Monte Carlo methods. This work is an evaluation of Acuros XB, by comparison with Monte Carlo, for dose calculation applications involving high-density materials. Existing non-Monte Carlo clinical dose calculation algorithms, such as the analytic anisotropic algorithm (AAA), do not accurately model dose perturbations due to increased electron scatter within high-density volumes. Methods: Acuros XB, AAA, and EGSnrc based Monte Carlo are usedmore » to calculate dose distributions from 18 MV and 6 MV photon beams delivered to a cubic water phantom containing a rectangular high density (4.0-8.0 g/cm{sup 3}) volume at its center. The algorithms are also used to recalculate a clinical prostate treatment plan involving a unilateral hip prosthesis, originally evaluated using AAA. These results are compared graphically and numerically using gamma-index analysis. Radio-chromic film measurements are presented to augment Monte Carlo and Acuros XB dose perturbation data. Results: Using a 2% and 1 mm gamma-analysis, between 91.3% and 96.8% of Acuros XB dose voxels containing greater than 50% the normalized dose were in agreement with Monte Carlo data for virtual phantoms involving 18 MV and 6 MV photons, stainless steel and titanium alloy implants and for on-axis and oblique field delivery. A similar gamma-analysis of AAA against Monte Carlo data showed between 80.8% and 87.3% agreement. Comparing Acuros XB and AAA evaluations of a clinical prostate patient plan involving a unilateral hip prosthesis, Acuros XB showed good overall agreement with Monte Carlo while AAA underestimated dose on the upstream medial surface of the prosthesis due to electron scatter from the high-density material. Film measurements support the dose perturbations demonstrated by Monte Carlo and Acuros XB data. Conclusions: Acuros XB is shown to perform as well as Monte Carlo methods and better than existing clinical algorithms for dose calculations involving high-density volumes.« less

Photodynamic therapy associated with full-mouth ultrasonic debridement in the treatment of severe chronic periodontitis: a randomized-controlled clinical trial

PubMed Central

BALATA, Maybel Lages; de ANDRADE, Lyla Prates; SANTOS, David Barros Nunes; CAVALCANTI, Andrea Nóbrega; TUNES, Urbino da Rocha; RIBEIRO, Érica Del Peloso; BITTENCOURT, Sandro

2013-01-01

Background: Photodynamic therapy (PDT) is a method of microbial reduction which can benefit periodontal treatment in areas of difficult access, such as deep pockets and furcations. The aim of this randomized controlled clinical trial was to evaluate the effects of PDT as an adjunct to full-mouth ultrasonic debridement in the treatment of severe chronic periodontitis. Material and Methods: Twenty-two patients with at least one pocket with a probing depth (PD) of ≥7 mm and one pocket with a PD of ≥5 mm and bleeding on probing (BOP) on each side of the mouth were included, characterizing a split mouth design. The control group underwent full-mouth ultrasonic debridement and the test group received the same treatment associated with PDT. The PDT was performed on only one side of the mouth and the initial step consisted of subgingival irrigation with 0.005% methylene blue dye. Two minutes after applying the photosensitizer, the low power laser - AsGaAl (Photon Lase III - PL7336, DMC, São Carlos -São Paulo, Brazil) was applied (660 nm, 100 mW, 9 J, 90 seconds per site, 320 J/cm2, diameter tip 600 µm).The following clinical parameters were evaluated: plaque index, gingival index, BOP, gingival recession (GR), PD, and clinical attachment level (CAL). All parameters were collected before, 1, 3 and 6 months after treatment. Results: An improvement in BOP, PD and CAL was observed after treatment, in both groups, but without any difference between them. After 6 months, the PD decreased from 5.11±0.56 mm to 2.83±0.47 mm in the test group (p<0.05) and from 5.15±0.46 mm to 2.83±0.40 mm in the control group (p<0.05). The CAL changed, after 6 months, from 5.49±0.76 mm to 3.41±0.84 mm in the test group (p<0.05) and from 5.53±0.54 to 3.39±0.51 mm in the control group (p<0.05). Conclusion: Both approaches resulted in significant clinical improvements in the treatment of severe chronic periodontits, however, the PDT did not provide any additional benefit to those obtained with full-mouth ultrasonic debridement used alone. PMID:23739857

Deterministic absorbed dose estimation in computed tomography using a discrete ordinates method

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

Norris, Edward T.; Liu, Xin, E-mail: xinliu@mst.edu; Hsieh, Jiang

Purpose: Organ dose estimation for a patient undergoing computed tomography (CT) scanning is very important. Although Monte Carlo methods are considered gold-standard in patient dose estimation, the computation time required is formidable for routine clinical calculations. Here, the authors instigate a deterministic method for estimating an absorbed dose more efficiently. Methods: Compared with current Monte Carlo methods, a more efficient approach to estimating the absorbed dose is to solve the linear Boltzmann equation numerically. In this study, an axial CT scan was modeled with a software package, Denovo, which solved the linear Boltzmann equation using the discrete ordinates method. Themore » CT scanning configuration included 16 x-ray source positions, beam collimators, flat filters, and bowtie filters. The phantom was the standard 32 cm CT dose index (CTDI) phantom. Four different Denovo simulations were performed with different simulation parameters, including the number of quadrature sets and the order of Legendre polynomial expansions. A Monte Carlo simulation was also performed for benchmarking the Denovo simulations. A quantitative comparison was made of the simulation results obtained by the Denovo and the Monte Carlo methods. Results: The difference in the simulation results of the discrete ordinates method and those of the Monte Carlo methods was found to be small, with a root-mean-square difference of around 2.4%. It was found that the discrete ordinates method, with a higher order of Legendre polynomial expansions, underestimated the absorbed dose near the center of the phantom (i.e., low dose region). Simulations of the quadrature set 8 and the first order of the Legendre polynomial expansions proved to be the most efficient computation method in the authors’ study. The single-thread computation time of the deterministic simulation of the quadrature set 8 and the first order of the Legendre polynomial expansions was 21 min on a personal computer. Conclusions: The simulation results showed that the deterministic method can be effectively used to estimate the absorbed dose in a CTDI phantom. The accuracy of the discrete ordinates method was close to that of a Monte Carlo simulation, and the primary benefit of the discrete ordinates method lies in its rapid computation speed. It is expected that further optimization of this method in routine clinical CT dose estimation will improve its accuracy and speed.« less

Monte Carlo modeling of spatial coherence: free-space diffraction

PubMed Central

Fischer, David G.; Prahl, Scott A.; Duncan, Donald D.

2008-01-01

We present a Monte Carlo method for propagating partially coherent fields through complex deterministic optical systems. A Gaussian copula is used to synthesize a random source with an arbitrary spatial coherence function. Physical optics and Monte Carlo predictions of the first- and second-order statistics of the field are shown for coherent and partially coherent sources for free-space propagation, imaging using a binary Fresnel zone plate, and propagation through a limiting aperture. Excellent agreement between the physical optics and Monte Carlo predictions is demonstrated in all cases. Convergence criteria are presented for judging the quality of the Monte Carlo predictions. PMID:18830335

A path integral methodology for obtaining thermodynamic properties of nonadiabatic systems using Gaussian mixture distributions

NASA Astrophysics Data System (ADS)

Raymond, Neil; Iouchtchenko, Dmitri; Roy, Pierre-Nicholas; Nooijen, Marcel

2018-05-01

We introduce a new path integral Monte Carlo method for investigating nonadiabatic systems in thermal equilibrium and demonstrate an approach to reducing stochastic error. We derive a general path integral expression for the partition function in a product basis of continuous nuclear and discrete electronic degrees of freedom without the use of any mapping schemes. We separate our Hamiltonian into a harmonic portion and a coupling portion; the partition function can then be calculated as the product of a Monte Carlo estimator (of the coupling contribution to the partition function) and a normalization factor (that is evaluated analytically). A Gaussian mixture model is used to evaluate the Monte Carlo estimator in a computationally efficient manner. Using two model systems, we demonstrate our approach to reduce the stochastic error associated with the Monte Carlo estimator. We show that the selection of the harmonic oscillators comprising the sampling distribution directly affects the efficiency of the method. Our results demonstrate that our path integral Monte Carlo method's deviation from exact Trotter calculations is dominated by the choice of the sampling distribution. By improving the sampling distribution, we can drastically reduce the stochastic error leading to lower computational cost.

Monte Carlo: in the beginning and some great expectations

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

Metropolis, N.

1985-01-01

The central theme will be on the historical setting and origins of the Monte Carlo Method. The scene was post-war Los Alamos Scientific Laboratory. There was an inevitability about the Monte Carlo Event: the ENIAC had recently enjoyed its meteoric rise (on a classified Los Alamos problem); Stan Ulam had returned to Los Alamos; John von Neumann was a frequent visitor. Techniques, algorithms, and applications developed rapidly at Los Alamos. Soon, the fascination of the Method reached wider horizons. The first paper was submitted for publication in the spring of 1949. In the summer of 1949, the first open conferencemore » was held at the University of California at Los Angeles. Of some interst perhaps is an account of Fermi's earlier, independent application in neutron moderation studies while at the University of Rome. The quantum leap expected with the advent of massively parallel processors will provide stimuli for very ambitious applications of the Monte Carlo Method in disciplines ranging from field theories to cosmology, including more realistic models in the neurosciences. A structure of multi-instruction sets for parallel processing is ideally suited for the Monte Carlo approach. One may even hope for a modest hardening of the soft sciences.« less

Complete Genome Sequence of Dehalobacterium formicoaceticum Strain DMC, a Strictly Anaerobic Dichloromethane-Degrading Bacterium

DOE PAGES

Chen, Gao; Murdoch, Robert W.; Mack, E. Erin; ...

2017-09-14

Dehalobacterium formicoaceticum utilizes dichloromethane as the sole energy source in defined anoxic bicarbonate-buffered mineral salt medium. The products are formate, acetate, inorganic chloride, and biomass. The bacterium’s genome was sequenced using PacBio, assembled, and annotated. The complete genome consists of one 3.77-Mb circular chromosome harboring 3,935 predicted protein-encoding genes.

Complete Genome Sequence of Dehalobacterium formicoaceticum Strain DMC, a Strictly Anaerobic Dichloromethane-Degrading Bacterium

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

Chen, Gao; Murdoch, Robert W.; Mack, E. Erin

Dehalobacterium formicoaceticum utilizes dichloromethane as the sole energy source in defined anoxic bicarbonate-buffered mineral salt medium. The products are formate, acetate, inorganic chloride, and biomass. The bacterium’s genome was sequenced using PacBio, assembled, and annotated. The complete genome consists of one 3.77-Mb circular chromosome harboring 3,935 predicted protein-encoding genes.

Process for tertiary oil recovery using tall oil pitch

DOEpatents

Radke, C.J.

1983-07-25

A process and compositions for enhancing the recovery of acid crudes are disclosed. The process involves injecting caustic solutions into the reservoir to maintain a pH of 11 to 13. The fluid contains an effective amount of multivalent cation for inhibiting alkaline silica dissolution with the reservoir. A tall oil pitch soap is added as a polymeric mobility control agent. (DMC)

Neonatal phototherapy radiometers: current performance characteristics and future requirements.

PubMed

Clarkson, Douglas McG; Nicol, Ruth; Chapman, Phillip

2014-04-01

Hand held radiometers provide a convenient means of monitoring the output of neonatal phototherapy treatment devices as part of planned programs of device maintenance and output monitoring. It was considered appropriate to determine the wavelength and angular response of a selection of such meters and compare their indicated values with that derived from spectral analysis of phototherapy light sources. This was undertaken using a Bentham DMc150 double grating spectroradiometer and a series of 10nm band pass optical filters in the range 400-640 nm used in conjunction with a fiber optic light source. Specific meters investigated included a GE Biliblanket Light Meter II, a NeoBLUE radiometer and a Bio-TEK radiometer 74345 device. Comparisons were made of measurements made using the hand held meters and the Bentham DMc 150 system for a range of neonatal phototherapy treatment devices. The use of such meters is discussed in relation to applicable equipment standards and recommendations of intensive phototherapy from clinical groups such as the American Academy of Pediatrics and a specification for a spectroradiometer based measurement system is proposed. Copyright © 2013 IPEM. Published by Elsevier Ltd. All rights reserved.

Measurement of the through thickness compression of a battery separator

NASA Astrophysics Data System (ADS)

Yan, Shutian; Huang, Xiaosong; Xiao, Xinran

2018-04-01

The mechanical integrity of the separator is critical to the reliable operation of a battery. Due to its minimal thickness, compression experiments with a single/a few layers of separator are difficult to perform. In this work, a capacitance based displacement set-up has been developed for the measurement of the through thickness direction (TTD) compression stress-strain behavior of the separator and the investigation of its interaction with the electrode. The experiments were performed for a stack of two layers of Celgard 2400 separator, NMC cathode, and separator/NMC cathode/separator stack in both dry and wet (i.e. submersed in dimethyl carbonate DMC) conditions. The experimental results reveal that the separator compression modulus can be significantly affected by the presence of DMC. The iso-stress based rule of mixtures was used to compute the compressive stress-strain curve for the stack from that of the separator and NMC layer. The computed curve agreed with the experimental curve reasonably well up to about 0.16 strain but deviated significantly to a softer response at higher strains. The results suggest that, in the stack, the TTD compressive deformation of the separator is influenced by the NMC cathode.

Spectroscopic Investigation of the Electrosynthesis of Diphenyl Carbonate from CO and Phenol on Gold Electrodes

PubMed Central

2018-01-01

In this work, we study the synthesis of diphenyl carbonate (DPC) from phenol and CO on gold electrodes studied by means of in situ Fourier transform infrared spectroscopy (FTIR). The results show that, on gold electrodes, the formation of DPC is observed at potentials as low as 0.4 V vs Ag/AgCl, together with the formation of dimethyl carbonate (DMC) from the carbonylation of methanol that was used as a solvent. The spectroelectrochemical results also suggest that the formation of DPC occurs via the replacement of the methoxy groups from DMC with phenoxy groups from phenol and not directly by the carbonylation of phenol. Although this transesterification process is known to occur with heterogeneous catalysts, it has not been reported under electrochemical conditions. These are interesting findings, since the direct DPC production by carbonylation of phenol to DPC is usually performed with Pd-based catalysts. With this reaction scheme of transesterification happening under electrochemical conditions, other non-Pd catalysts could be used as well for one-step DPC production from phenol and CO. These findings give important mechanistic insights into this reaction and open up possibilities to an alternative process for the production of DPC. PMID:29657886

Lithium-ion battery electrolyte emissions analyzed by coupled thermogravimetric/Fourier-transform infrared spectroscopy

NASA Astrophysics Data System (ADS)

Bertilsson, Simon; Larsson, Fredrik; Furlani, Maurizio; Albinsson, Ingvar; Mellander, Bengt-Erik

2017-10-01

In the last few years the use of Li-ion batteries has increased rapidly, powering small as well as large applications, from electronic devices to power storage facilities. The Li-ion battery has, however, several safety issues regarding occasional overheating and subsequent thermal runaway. During such episodes, gas emissions from the electrolyte are of special concern because of their toxicity, flammability and the risk for gas explosion. In this work, the emissions from heated typical electrolyte components as well as from commonly used electrolytes are characterized using FT-IR spectroscopy and FT-IR coupled with thermogravimetric (TG) analysis, when heating up to 650 °C. The study includes the solvents EC, PC, DEC, DMC and EA in various single, binary and ternary mixtures with and without the LiPF6 salt, a commercially available electrolyte, (LP71), containing EC, DEC, DMC and LiPF6 as well as extracted electrolyte from a commercial 6.8 Ah Li-ion cell. Upon thermal heating, emissions of organic compounds and of the toxic decomposition products hydrogen fluoride (HF) and phosphoryl fluoride (POF3) were detected. The electrolyte and its components have also been extensively analyzed by means of infrared spectroscopy for identification purposes.

The Use, Evolution and Lessons Learnt of Deployable Static Solar Array Mechanisms

NASA Technical Reports Server (NTRS)

Ferris, Mark; Haslehurst, Andrew

2014-01-01

This paper focuses on the mechanisms incorporated into SSTL's static deployable arrays; namely the sprung-hinges and hold down and release mechanism (HDRM). Combined, the HDRM and hinges form the hold down release system (HDRS). The deployable static solar array HDRS has been successfully used on several missions, first launched upon the DMC-CFESAT spacecraft in 2007 for a U.S. customer (Figure 1), and later used on DMC-UK2 and EXACTVIEW-1 launched in 2009 and 2012, respectively. The simple, robust and low-cost solution HDRS has been evident in allowing missions to satisfy an ever increasing power demand, allowing the solar arrays to increase in size and have a preferable sun angle for increased cell efficiency. The system is now being employed on the first mission out of SSTL's U.S. office (SST-US) on the Orbital Test Bed platform. This paper shall cover details of the original design and development program, problems incurred on latter missions, and evolution of the HDRS for the present Orbital Test Bed mission. Both the original development and recent evolutions have taken place in rapid timescales, to satisfy the high-turnaround of SSTL missions.

Carbon Materials Embedded with Metal Nanoparticles as Anode in Lithium-Ion Batteries

NASA Technical Reports Server (NTRS)

Hung, Ching-cheh

2002-01-01

Carbon materials containing metal nanoparticles that can form an alloy with lithium were tested for their capacity and cycle life to store and release lithium electrochemically. Metal nanoparticles may provide the additional lithium storage capacity as well as additional channels to conduct lithium in carbon. The cycle life of this carbon-metal composite can be long because the solid-electrolyte interface (SEI) on the carbon surface may protect both lithium and the metal particles in the carbon interior. In addition, the voids in the carbon interior may accommodate the nanoparticle's volume change, and such volume change may not cause much internal stress due to small sizes of the nanoparticles. This concept of improving carbon's performance to store and release lithium was demonstrated using experimental cells of C(Pd)/0.5M Lil-50/50 (vol.%) EC and DMC/Li, where C(Pd) was graphitized carbon fibers containing palladium nanoparticles, EC was ethylene carbonate, and DMC was dimethyl carbonate. However, such improvement was not observed if the Pd nanoparticles are replaced by aluminum, possibly because the aluminum nanoparticles were oxidized in air during storage, resulting in an inert oxide of aluminum. Further studies are needed to use this concept for practical applications.

Analysis of Monte Carlo accelerated iterative methods for sparse linear systems: Analysis of Monte Carlo accelerated iterative methods for sparse linear systems

DOE PAGES

Benzi, Michele; Evans, Thomas M.; Hamilton, Steven P.; ...

2017-03-05

Here, we consider hybrid deterministic-stochastic iterative algorithms for the solution of large, sparse linear systems. Starting from a convergent splitting of the coefficient matrix, we analyze various types of Monte Carlo acceleration schemes applied to the original preconditioned Richardson (stationary) iteration. We expect that these methods will have considerable potential for resiliency to faults when implemented on massively parallel machines. We also establish sufficient conditions for the convergence of the hybrid schemes, and we investigate different types of preconditioners including sparse approximate inverses. Numerical experiments on linear systems arising from the discretization of partial differential equations are presented.

Self-Learning Monte Carlo Method

NASA Astrophysics Data System (ADS)

Liu, Junwei; Qi, Yang; Meng, Zi Yang; Fu, Liang

Monte Carlo simulation is an unbiased numerical tool for studying classical and quantum many-body systems. One of its bottlenecks is the lack of general and efficient update algorithm for large size systems close to phase transition or with strong frustrations, for which local updates perform badly. In this work, we propose a new general-purpose Monte Carlo method, dubbed self-learning Monte Carlo (SLMC), in which an efficient update algorithm is first learned from the training data generated in trial simulations and then used to speed up the actual simulation. We demonstrate the efficiency of SLMC in a spin model at the phase transition point, achieving a 10-20 times speedup. This work is supported by the DOE Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award DE-SC0010526.

Fixed forced detection for fast SPECT Monte-Carlo simulation

NASA Astrophysics Data System (ADS)

Cajgfinger, T.; Rit, S.; Létang, J. M.; Halty, A.; Sarrut, D.

2018-03-01

Monte-Carlo simulations of SPECT images are notoriously slow to converge due to the large ratio between the number of photons emitted and detected in the collimator. This work proposes a method to accelerate the simulations based on fixed forced detection (FFD) combined with an analytical response of the detector. FFD is based on a Monte-Carlo simulation but forces the detection of a photon in each detector pixel weighted by the probability of emission (or scattering) and transmission to this pixel. The method was evaluated with numerical phantoms and on patient images. We obtained differences with analog Monte Carlo lower than the statistical uncertainty. The overall computing time gain can reach up to five orders of magnitude. Source code and examples are available in the Gate V8.0 release.

Using MathCad to Evaluate Exact Integral Formulations of Spacecraft Orbital Heats for Primitive Surfaces at Any Orientation

NASA Technical Reports Server (NTRS)

Pinckney, John

2010-01-01

With the advent of high speed computing Monte Carlo ray tracing techniques has become the preferred method for evaluating spacecraft orbital heats. Monte Carlo has its greatest advantage where there are many interacting surfaces. However Monte Carlo programs are specialized programs that suffer from some inaccuracy, long calculation times and high purchase cost. A general orbital heating integral is presented here that is accurate, fast and runs on MathCad, a generally available engineering mathematics program. The integral is easy to read, understand and alter. The integral can be applied to unshaded primitive surfaces at any orientation. The method is limited to direct heating calculations. This integral formulation can be used for quick orbit evaluations and spot checking Monte Carlo results.

Fixed forced detection for fast SPECT Monte-Carlo simulation.

PubMed

Cajgfinger, T; Rit, S; Létang, J M; Halty, A; Sarrut, D

2018-03-02

Monte-Carlo simulations of SPECT images are notoriously slow to converge due to the large ratio between the number of photons emitted and detected in the collimator. This work proposes a method to accelerate the simulations based on fixed forced detection (FFD) combined with an analytical response of the detector. FFD is based on a Monte-Carlo simulation but forces the detection of a photon in each detector pixel weighted by the probability of emission (or scattering) and transmission to this pixel. The method was evaluated with numerical phantoms and on patient images. We obtained differences with analog Monte Carlo lower than the statistical uncertainty. The overall computing time gain can reach up to five orders of magnitude. Source code and examples are available in the Gate V8.0 release.

QMCPACK : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids

DOE PAGES

Kim, Jeongnim; Baczewski, Andrew T.; Beaudet, Todd D.; ...

2018-04-19

QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum Monte Carlo algorithms include variational, diffusion, and reptation Monte Carlo. QMCPACK uses Slater-Jastrow type trial wave functions in conjunction with a sophisticated optimizer capable of optimizing tens of thousands of parameters. The orbital space auxiliary field quantum Monte Carlo method is also implemented, enabling cross validation between different highly accurate methods. The code is specifically optimized for calculations with large numbers of electrons on the latest high performancemore » computing architectures, including multicore central processing unit (CPU) and graphical processing unit (GPU) systems. We detail the program’s capabilities, outline its structure, and give examples of its use in current research calculations. The package is available at http://www.qmcpack.org.« less

QMCPACK : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids

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

Kim, Jeongnim; Baczewski, Andrew T.; Beaudet, Todd D.

QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum Monte Carlo algorithms include variational, diffusion, and reptation Monte Carlo. QMCPACK uses Slater-Jastrow type trial wave functions in conjunction with a sophisticated optimizer capable of optimizing tens of thousands of parameters. The orbital space auxiliary field quantum Monte Carlo method is also implemented, enabling cross validation between different highly accurate methods. The code is specifically optimized for calculations with large numbers of electrons on the latest high performancemore » computing architectures, including multicore central processing unit (CPU) and graphical processing unit (GPU) systems. We detail the program’s capabilities, outline its structure, and give examples of its use in current research calculations. The package is available at http://www.qmcpack.org.« less

Multistep Lattice-Voxel method utilizing lattice function for Monte-Carlo treatment planning with pixel based voxel model.

PubMed

Kumada, H; Saito, K; Nakamura, T; Sakae, T; Sakurai, H; Matsumura, A; Ono, K

2011-12-01

Treatment planning for boron neutron capture therapy generally utilizes Monte-Carlo methods for calculation of the dose distribution. The new treatment planning system JCDS-FX employs the multi-purpose Monte-Carlo code PHITS to calculate the dose distribution. JCDS-FX allows to build a precise voxel model consisting of pixel based voxel cells in the scale of 0.4×0.4×2.0 mm(3) voxel in order to perform high-accuracy dose estimation, e.g. for the purpose of calculating the dose distribution in a human body. However, the miniaturization of the voxel size increases calculation time considerably. The aim of this study is to investigate sophisticated modeling methods which can perform Monte-Carlo calculations for human geometry efficiently. Thus, we devised a new voxel modeling method "Multistep Lattice-Voxel method," which can configure a voxel model that combines different voxel sizes by utilizing the lattice function over and over. To verify the performance of the calculation with the modeling method, several calculations for human geometry were carried out. The results demonstrated that the Multistep Lattice-Voxel method enabled the precise voxel model to reduce calculation time substantially while keeping the high-accuracy of dose estimation. Copyright © 2011 Elsevier Ltd. All rights reserved.

Markov chains of infinite order and asymptotic satisfaction of balance: application to the adaptive integration method.

PubMed

Earl, David J; Deem, Michael W

2005-04-14

Adaptive Monte Carlo methods can be viewed as implementations of Markov chains with infinite memory. We derive a general condition for the convergence of a Monte Carlo method whose history dependence is contained within the simulated density distribution. In convergent cases, our result implies that the balance condition need only be satisfied asymptotically. As an example, we show that the adaptive integration method converges.

Comparison of deterministic and stochastic methods for time-dependent Wigner simulations

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

Shao, Sihong, E-mail: sihong@math.pku.edu.cn; Sellier, Jean Michel, E-mail: jeanmichel.sellier@parallel.bas.bg

2015-11-01

Recently a Monte Carlo method based on signed particles for time-dependent simulations of the Wigner equation has been proposed. While it has been thoroughly validated against physical benchmarks, no technical study about its numerical accuracy has been performed. To this end, this paper presents the first step towards the construction of firm mathematical foundations for the signed particle Wigner Monte Carlo method. An initial investigation is performed by means of comparisons with a cell average spectral element method, which is a highly accurate deterministic method and utilized to provide reference solutions. Several different numerical tests involving the time-dependent evolution ofmore » a quantum wave-packet are performed and discussed in deep details. In particular, this allows us to depict a set of crucial criteria for the signed particle Wigner Monte Carlo method to achieve a satisfactory accuracy.« less

Many-body optimization using an ab initio monte carlo method.

PubMed

Haubein, Ned C; McMillan, Scott A; Broadbelt, Linda J

2003-01-01

Advances in computing power have made it possible to study solvated molecules using ab initio quantum chemistry. Inclusion of discrete solvent molecules is required to determine geometric information about solute/solvent clusters. Monte Carlo methods are well suited to finding minima in many-body systems, and ab initio methods are applicable to the widest range of systems. A first principles Monte Carlo (FPMC) method was developed to find minima in many-body systems, and emphasis was placed on implementing moves that increase the likelihood of finding minimum energy structures. Partial optimization and molecular interchange moves aid in finding minima and overcome the incomplete sampling that is unavoidable when using ab initio methods. FPMC was validated by studying the boron trifluoride-water system, and then the method was used to examine the methyl carbenium ion in water to demonstrate its application to solvation problems.

Governance of Local Disaster Management Committees in line with SOD in Bangladesh

NASA Astrophysics Data System (ADS)

Siddiquee, S. A.

2016-12-01

Due to its geographical location Bangladesh has always been prone to natural disasters such as tropical cyclones, floods, droughts, tidal surges, tornadoes, river-bank erosion and many more. The study was conducted using both qualitative and quantitative methods. Both open-ended and close-ended questions were asked. Questionnaire, KII and district gathering consultation tools were used to collect information from respondents in both the government organizations and NGOs. A total of 51 Disaster Management Committees (DMCs) in five districts that were vulnerable to flood, river-bank erosion, drought and cyclone were taken as sample to analyze the current situation of the disaster management committee. The study was conducted using both qualitative and quantitative methods. Surprisingly, the study has found that only 38.9% DMC members are informed about Disaster Management Act and 36.76% are aware about their roles and responsibilities in the Standing Orders on Disaster (SOD). Although the selected districts are extremely prone to disasters and District Disaster Management Committees (DDMCs), Upazila Disaster Management Committees (UzDMCs) and Union Disaster Management Committees (UDMCs) are holding regular meetings as per the SOD to mitigate the problems. The scenario has been found that the committees are the pillars of exchanging and coordinating the different departments to act collaboratively. 43.80% of DMCs have Risk Reduction Action Plan (RRAP) according to the Risk Reduction Action Plan. It was found that 23.3% of DMCs have developed volunteer groups and 26% of DMCs have arranged community awareness building programs. The study has also found that 34% of Union Parishads have incorporated Disaster Risk Reduction (DRR) into their Annual Development Plan (ADP). It is alarming that even though Bangladesh is one of the prime victims of climate change, encountering severe and frequent disasters like Sidr, Aila and Mahasen, 66% of the sample Union Parishads did not have DRR integrated into their ADPs. The functionality of the DMCs needs to be improved through capacity building, training, and materials such as a guidebook to simplify the SOD etc. Empowering the DMC members by increasing their level of understanding in IT and national linking will ultimately lead to more and improved governance system.

ExoMol line list - XXI. Nitric Oxide (NO)

NASA Astrophysics Data System (ADS)

Wong, Andy; Yurchenko, Sergei N.; Bernath, Peter; Müller, Holger S. P.; McConkey, Stephanie; Tennyson, Jonathan

2017-09-01

Line lists for the X 2Π electronic ground state for the parent isotopologue of nitric oxide (14N16O) and five other major isotopologues (14N17O, 14N18O, 15N16O, 15N17O and 15N18O) are presented. The line lists are constructed using empirical energy levels (and line positions) and high-level ab initio intensities. The energy levels were obtained using a combination of two approaches, from an effective Hamiltonian and from solving the rovibronic Schrödinger equation variationally. The effective Hamiltonian model was obtained through a fit to the experimental line positions of NO available in the literature for all six isotopologues using the programs spfit and spcat. The variational model was built through a least squares fit of the ab initio potential and spin-orbit curves to the experimentally derived energies and experimental line positions of the main isotopologue only using the duo program. The ab initio potential energy, spin-orbit and dipole moment curves (PEC, SOC and DMC) are computed using high-level ab initio methods and the marvel method is used to obtain energies of NO from experimental transition frequencies. The line lists are constructed for each isotopologue based on the use of the most accurate energy levels and the ab initio DMC. Each line list covers a wavenumber range from 0 to 40 000 cm-1 with approximately 22 000 rovibronic states and 2.3-2.6 million transitions extending to Jmax = 184.5 and vmax = 51. Partition functions are also calculated up to a temperature of 5000 K. The calculated absorption line intensities at 296 K using these line lists show excellent agreement with those included in the HITRAN and HITEMP data bases. The computed NO line lists are the most comprehensive to date, covering a wider wavenumber and temperature range compared to both the HITRAN and HITEMP data bases. These line lists are also more accurate than those used in HITEMP. The full line lists are available from the CDS http://cdsarc.u-strasbg.fr and ExoMol www.exomol.com data bases; data will also be available from CDMS http://www.cdms.de.

Quantum Monte Carlo Methods for First Principles Simulation of Liquid Water

ERIC Educational Resources Information Center

Gergely, John Robert

2009-01-01

Obtaining an accurate microscopic description of water structure and dynamics is of great interest to molecular biology researchers and in the physics and quantum chemistry simulation communities. This dissertation describes efforts to apply quantum Monte Carlo methods to this problem with the goal of making progress toward a fully "ab initio"…

Variational Approach to Monte Carlo Renormalization Group

NASA Astrophysics Data System (ADS)

Wu, Yantao; Car, Roberto

2017-12-01

We present a Monte Carlo method for computing the renormalized coupling constants and the critical exponents within renormalization theory. The scheme, which derives from a variational principle, overcomes critical slowing down, by means of a bias potential that renders the coarse grained variables uncorrelated. The two-dimensional Ising model is used to illustrate the method.

Experimental and Monte Carlo evaluation of Eclipse treatment planning system for effects on dose distribution of the hip prostheses

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

Çatlı, Serap, E-mail: serapcatli@hotmail.com; Tanır, Güneş

2013-10-01

The present study aimed to investigate the effects of titanium, titanium alloy, and stainless steel hip prostheses on dose distribution based on the Monte Carlo simulation method, as well as the accuracy of the Eclipse treatment planning system (TPS) at 6 and 18 MV photon energies. In the present study the pencil beam convolution (PBC) method implemented in the Eclipse TPS was compared to the Monte Carlo method and ionization chamber measurements. The present findings show that if high-Z material is used in prosthesis, large dose changes can occur due to scattering. The variance in dose observed in the presentmore » study was dependent on material type, density, and atomic number, as well as photon energy; as photon energy increased back scattering decreased. The dose perturbation effect of hip prostheses was significant and could not be predicted accurately by the PBC method for hip prostheses. The findings show that for accurate dose calculation the Monte Carlo-based TPS should be used in patients with hip prostheses.« less

Determination of correction factors in beta radiation beams using Monte Carlo method.

PubMed

Polo, Ivón Oramas; Santos, William de Souza; Caldas, Linda V E

2018-06-15

The absorbed dose rate is the main characterization quantity for beta radiation. The extrapolation chamber is considered the primary standard instrument. To determine absorbed dose rates in beta radiation beams, it is necessary to establish several correction factors. In this work, the correction factors for the backscatter due to the collecting electrode and to the guard ring, and the correction factor for Bremsstrahlung in beta secondary standard radiation beams are presented. For this purpose, the Monte Carlo method was applied. The results obtained are considered acceptable, and they agree within the uncertainties. The differences between the backscatter factors determined by the Monte Carlo method and those of the ISO standard were 0.6%, 0.9% and 2.04% for 90 Sr/ 90 Y, 85 Kr and 147 Pm sources respectively. The differences between the Bremsstrahlung factors determined by the Monte Carlo method and those of the ISO were 0.25%, 0.6% and 1% for 90 Sr/ 90 Y, 85 Kr and 147 Pm sources respectively. Copyright © 2018 Elsevier Ltd. All rights reserved.

Theoretically informed Monte Carlo simulation of liquid crystals by sampling of alignment-tensor fields.

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

Armas-Perez, Julio C.; Londono-Hurtado, Alejandro; Guzman, Orlando

2015-07-27

A theoretically informed coarse-grained Monte Carlo method is proposed for studying liquid crystals. The free energy functional of the system is described in the framework of the Landau-de Gennes formalism. The alignment field and its gradients are approximated by finite differences, and the free energy is minimized through a stochastic sampling technique. The validity of the proposed method is established by comparing the results of the proposed approach to those of traditional free energy minimization techniques. Its usefulness is illustrated in the context of three systems, namely, a nematic liquid crystal confined in a slit channel, a nematic liquid crystalmore » droplet, and a chiral liquid crystal in the bulk. It is found that for systems that exhibit multiple metastable morphologies, the proposed Monte Carlo method is generally able to identify lower free energy states that are often missed by traditional approaches. Importantly, the Monte Carlo method identifies such states from random initial configurations, thereby obviating the need for educated initial guesses that can be difficult to formulate.« less

Theoretically informed Monte Carlo simulation of liquid crystals by sampling of alignment-tensor fields

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

Armas-Pérez, Julio C.; Londono-Hurtado, Alejandro; Guzmán, Orlando

2015-07-28

A theoretically informed coarse-grained Monte Carlo method is proposed for studying liquid crystals. The free energy functional of the system is described in the framework of the Landau-de Gennes formalism. The alignment field and its gradients are approximated by finite differences, and the free energy is minimized through a stochastic sampling technique. The validity of the proposed method is established by comparing the results of the proposed approach to those of traditional free energy minimization techniques. Its usefulness is illustrated in the context of three systems, namely, a nematic liquid crystal confined in a slit channel, a nematic liquid crystalmore » droplet, and a chiral liquid crystal in the bulk. It is found that for systems that exhibit multiple metastable morphologies, the proposed Monte Carlo method is generally able to identify lower free energy states that are often missed by traditional approaches. Importantly, the Monte Carlo method identifies such states from random initial configurations, thereby obviating the need for educated initial guesses that can be difficult to formulate.« less

A Modified Monte Carlo Method for Carrier Transport in Germanium, Free of Isotropic Rates

NASA Astrophysics Data System (ADS)

Sundqvist, Kyle

2010-03-01

We present a new method for carrier transport simulation, relevant for high-purity germanium < 100 > at a temperature of 40 mK. In this system, the scattering of electrons and holes is dominated by spontaneous phonon emission. Free carriers are always out of equilibrium with the lattice. We must also properly account for directional effects due to band structure, but there are many cautions in the literature about treating germanium in particular. These objections arise because the germanium electron system is anisotropic to an extreme degree, while standard Monte Carlo algorithms maintain a reliance on isotropic, integrated rates. We re-examine Fermi's Golden Rule to produce a Monte Carlo method free of isotropic rates. Traditional Monte Carlo codes implement particle scattering based on an isotropically averaged rate, followed by a separate selection of the particle's final state via a momentum-dependent probability. In our method, the kernel of Fermi's Golden Rule produces analytical, bivariate rates which allow for the simultaneous choice of scatter and final state selection. Energy and momentum are automatically conserved. We compare our results to experimental data.

Towards predicting the encoding capability of MR fingerprinting sequences.

PubMed

Sommer, K; Amthor, T; Doneva, M; Koken, P; Meineke, J; Börnert, P

2017-09-01

Sequence optimization and appropriate sequence selection is still an unmet need in magnetic resonance fingerprinting (MRF). The main challenge in MRF sequence design is the lack of an appropriate measure of the sequence's encoding capability. To find such a measure, three different candidates for judging the encoding capability have been investigated: local and global dot-product-based measures judging dictionary entry similarity as well as a Monte Carlo method that evaluates the noise propagation properties of an MRF sequence. Consistency of these measures for different sequence lengths as well as the capability to predict actual sequence performance in both phantom and in vivo measurements was analyzed. While the dot-product-based measures yielded inconsistent results for different sequence lengths, the Monte Carlo method was in a good agreement with phantom experiments. In particular, the Monte Carlo method could accurately predict the performance of different flip angle patterns in actual measurements. The proposed Monte Carlo method provides an appropriate measure of MRF sequence encoding capability and may be used for sequence optimization. Copyright © 2017 Elsevier Inc. All rights reserved.

Multilevel Monte Carlo and improved timestepping methods in atmospheric dispersion modelling

NASA Astrophysics Data System (ADS)

Katsiolides, Grigoris; Müller, Eike H.; Scheichl, Robert; Shardlow, Tony; Giles, Michael B.; Thomson, David J.

2018-02-01

A common way to simulate the transport and spread of pollutants in the atmosphere is via stochastic Lagrangian dispersion models. Mathematically, these models describe turbulent transport processes with stochastic differential equations (SDEs). The computational bottleneck is the Monte Carlo algorithm, which simulates the motion of a large number of model particles in a turbulent velocity field; for each particle, a trajectory is calculated with a numerical timestepping method. Choosing an efficient numerical method is particularly important in operational emergency-response applications, such as tracking radioactive clouds from nuclear accidents or predicting the impact of volcanic ash clouds on international aviation, where accurate and timely predictions are essential. In this paper, we investigate the application of the Multilevel Monte Carlo (MLMC) method to simulate the propagation of particles in a representative one-dimensional dispersion scenario in the atmospheric boundary layer. MLMC can be shown to result in asymptotically superior computational complexity and reduced computational cost when compared to the Standard Monte Carlo (StMC) method, which is currently used in atmospheric dispersion modelling. To reduce the absolute cost of the method also in the non-asymptotic regime, it is equally important to choose the best possible numerical timestepping method on each level. To investigate this, we also compare the standard symplectic Euler method, which is used in many operational models, with two improved timestepping algorithms based on SDE splitting methods.

Accuracy of Monte Carlo simulations compared to in-vivo MDCT dosimetry.

PubMed

Bostani, Maryam; Mueller, Jonathon W; McMillan, Kyle; Cody, Dianna D; Cagnon, Chris H; DeMarco, John J; McNitt-Gray, Michael F

2015-02-01

The purpose of this study was to assess the accuracy of a Monte Carlo simulation-based method for estimating radiation dose from multidetector computed tomography (MDCT) by comparing simulated doses in ten patients to in-vivo dose measurements. MD Anderson Cancer Center Institutional Review Board approved the acquisition of in-vivo rectal dose measurements in a pilot study of ten patients undergoing virtual colonoscopy. The dose measurements were obtained by affixing TLD capsules to the inner lumen of rectal catheters. Voxelized patient models were generated from the MDCT images of the ten patients, and the dose to the TLD for all exposures was estimated using Monte Carlo based simulations. The Monte Carlo simulation results were compared to the in-vivo dose measurements to determine accuracy. The calculated mean percent difference between TLD measurements and Monte Carlo simulations was -4.9% with standard deviation of 8.7% and a range of -22.7% to 5.7%. The results of this study demonstrate very good agreement between simulated and measured doses in-vivo. Taken together with previous validation efforts, this work demonstrates that the Monte Carlo simulation methods can provide accurate estimates of radiation dose in patients undergoing CT examinations.

A web-based endpoint adjudication system for interim analyses in clinical trials.

PubMed

Nolen, Tracy L; Dimmick, Bill F; Ostrosky-Zeichner, Luis; Kendrick, Amy S; Sable, Carole; Ngai, Angela; Wallace, Dennis

2009-02-01

A data monitoring committee (DMC) is often employed to assess trial progress and review safety data and efficacy endpoints throughout a trail. Interim analyses performed for the DMC should use data that are as complete and verified as possible. Such analyses are complicated when data verification involves subjective study endpoints or requires clinical expertise to determine each subject's status with respect to the study endpoint. Therefore, procedures are needed to obtain adjudicated data for interim analyses in an efficient manner. In the past, methods for handling such data included using locally reported results as surrogate endpoints, adjusting analysis methods for unadjudicated data, or simply performing the adjudication as rapidly as possible. These methods all have inadequacies that make their sole usage suboptimal. For a study of prophylaxis for invasive candidiasis, adjudication of both study eligibility criteria and clinical endpoints prior to two interim analyses was required. Because the study was expected to enroll at a moderate rate and the sponsor required adjudicated endpoints to be used for interim analyses, an efficient process for adjudication was required. We created a web-based endpoint adjudication system (WebEAS) that allows for expedited review by the endpoint adjudication committee (EAC). This system automatically identifies when a subject's data are complete, creates a subject profile from the study data, and assigns EAC reviewers. The reviewers use the WebEAS to review the subject profile and submit their completed review form. The WebEAS then compares the reviews, assigns an additional review as a tiebreaker if needed, and stores the adjudicated data. The study for which this system was originally built was administratively closed after 10 months with only 38 subjects enrolled. The adjudication process was finalized and the WebEAS system activated prior to study closure. Some website accessibility issues presented initially. However, once these issues were resolved, the reviewers found the system user-friendly and easy to navigate. Web-based data adjudication depends upon expeditious data collection and verification. Further, ability to use web-based technologies, in addition to clinical expertise, must be considered in selecting EAC members. The automated nature of this system makes it a practical mechanism for ensuring timely endpoint adjudication. The authors believe a similar approach could be useful for handling endpoint adjudication for future clinical trials.

Coarse-grained computation for particle coagulation and sintering processes by linking Quadrature Method of Moments with Monte-Carlo

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

Zou Yu, E-mail: yzou@Princeton.ED; Kavousanakis, Michail E., E-mail: mkavousa@Princeton.ED; Kevrekidis, Ioannis G., E-mail: yannis@Princeton.ED

2010-07-20

The study of particle coagulation and sintering processes is important in a variety of research studies ranging from cell fusion and dust motion to aerosol formation applications. These processes are traditionally simulated using either Monte-Carlo methods or integro-differential equations for particle number density functions. In this paper, we present a computational technique for cases where we believe that accurate closed evolution equations for a finite number of moments of the density function exist in principle, but are not explicitly available. The so-called equation-free computational framework is then employed to numerically obtain the solution of these unavailable closed moment equations bymore » exploiting (through intelligent design of computational experiments) the corresponding fine-scale (here, Monte-Carlo) simulation. We illustrate the use of this method by accelerating the computation of evolving moments of uni- and bivariate particle coagulation and sintering through short simulation bursts of a constant-number Monte-Carlo scheme.« less

Using hybrid implicit Monte Carlo diffusion to simulate gray radiation hydrodynamics

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

Cleveland, Mathew A., E-mail: cleveland7@llnl.gov; Gentile, Nick

This work describes how to couple a hybrid Implicit Monte Carlo Diffusion (HIMCD) method with a Lagrangian hydrodynamics code to evaluate the coupled radiation hydrodynamics equations. This HIMCD method dynamically applies Implicit Monte Carlo Diffusion (IMD) [1] to regions of a problem that are opaque and diffusive while applying standard Implicit Monte Carlo (IMC) [2] to regions where the diffusion approximation is invalid. We show that this method significantly improves the computational efficiency as compared to a standard IMC/Hydrodynamics solver, when optically thick diffusive material is present, while maintaining accuracy. Two test cases are used to demonstrate the accuracy andmore » performance of HIMCD as compared to IMC and IMD. The first is the Lowrie semi-analytic diffusive shock [3]. The second is a simple test case where the source radiation streams through optically thin material and heats a thick diffusive region of material causing it to rapidly expand. We found that HIMCD proves to be accurate, robust, and computationally efficient for these test problems.« less

Experimental verification of a CT-based Monte Carlo dose-calculation method in heterogeneous phantoms.

PubMed

Wang, L; Lovelock, M; Chui, C S

1999-12-01

To further validate the Monte Carlo dose-calculation method [Med. Phys. 25, 867-878 (1998)] developed at the Memorial Sloan-Kettering Cancer Center, we have performed experimental verification in various inhomogeneous phantoms. The phantom geometries included simple layered slabs, a simulated bone column, a simulated missing-tissue hemisphere, and an anthropomorphic head geometry (Alderson Rando Phantom). The densities of the inhomogeneity range from 0.14 to 1.86 g/cm3, simulating both clinically relevant lunglike and bonelike materials. The data are reported as central axis depth doses, dose profiles, dose values at points of interest, such as points at the interface of two different media and in the "nasopharynx" region of the Rando head. The dosimeters used in the measurement included dosimetry film, TLD chips, and rods. The measured data were compared to that of Monte Carlo calculations for the same geometrical configurations. In the case of the Rando head phantom, a CT scan of the phantom was used to define the calculation geometry and to locate the points of interest. The agreement between the calculation and measurement is generally within 2.5%. This work validates the accuracy of the Monte Carlo method. While Monte Carlo, at present, is still too slow for routine treatment planning, it can be used as a benchmark against which other dose calculation methods can be compared.

NRMC - A GPU code for N-Reverse Monte Carlo modeling of fluids in confined media

NASA Astrophysics Data System (ADS)

Sánchez-Gil, Vicente; Noya, Eva G.; Lomba, Enrique

2017-08-01

NRMC is a parallel code for performing N-Reverse Monte Carlo modeling of fluids in confined media [V. Sánchez-Gil, E.G. Noya, E. Lomba, J. Chem. Phys. 140 (2014) 024504]. This method is an extension of the usual Reverse Monte Carlo method to obtain structural models of confined fluids compatible with experimental diffraction patterns, specifically designed to overcome the problem of slow diffusion that can appear under conditions of tight confinement. Most of the computational time in N-Reverse Monte Carlo modeling is spent in the evaluation of the structure factor for each trial configuration, a calculation that can be easily parallelized. Implementation of the structure factor evaluation in NVIDIA® CUDA so that the code can be run on GPUs leads to a speed up of up to two orders of magnitude.

Monte Carlo calculation of large and small-angle electron scattering in air

NASA Astrophysics Data System (ADS)

Cohen, B. I.; Higginson, D. P.; Eng, C. D.; Farmer, W. A.; Friedman, A.; Grote, D. P.; Larson, D. J.

2017-11-01

A Monte Carlo method for angle scattering of electrons in air that accommodates the small-angle multiple scattering and larger-angle single scattering limits is introduced. The algorithm is designed for use in a particle-in-cell simulation of electron transport and electromagnetic wave effects in air. The method is illustrated in example calculations.

Estimation of parameters and basic reproduction ratio for Japanese encephalitis transmission in the Philippines using sequential Monte Carlo filter

USDA-ARS?s Scientific Manuscript database

We developed a sequential Monte Carlo filter to estimate the states and the parameters in a stochastic model of Japanese Encephalitis (JE) spread in the Philippines. This method is particularly important for its adaptability to the availability of new incidence data. This method can also capture the...

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

Hiller, Mauritius M.; Veinot, Kenneth G.; Easterly, Clay E.

In this study, methods are addressed to reduce the computational time to compute organ-dose rate coefficients using Monte Carlo techniques. Several variance reduction techniques are compared including the reciprocity method, importance sampling, weight windows and the use of the ADVANTG software package. For low-energy photons, the runtime was reduced by a factor of 10 5 when using the reciprocity method for kerma computation for immersion of a phantom in contaminated water. This is particularly significant since impractically long simulation times are required to achieve reasonable statistical uncertainties in organ dose for low-energy photons in this source medium and geometry. Althoughmore » the MCNP Monte Carlo code is used in this paper, the reciprocity technique can be used equally well with other Monte Carlo codes.« less

Teaching Ionic Solvation Structure with a Monte Carlo Liquid Simulation Program

ERIC Educational Resources Information Center

Serrano, Agostinho; Santos, Flavia M. T.; Greca, Ileana M.

2004-01-01

The use of molecular dynamics and Monte Carlo methods has provided efficient means to stimulate the behavior of molecular liquids and solutions. A Monte Carlo simulation program is used to compute the structure of liquid water and of water as a solvent to Na(super +), Cl(super -), and Ar on a personal computer to show that it is easily feasible to…

Fixed-node quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Anderson, James B.

Quantum Monte Carlo methods cannot at present provide exact solutions of the Schrödinger equation for systems with more than a few electrons. But, quantum Monte Carlo calculations can provide very low energy, highly accurate solutions for many systems ranging up to several hundred electrons. These systems include atoms such as Be and Fe, molecules such as H2O, CH4, and HF, and condensed materials such as solid N2 and solid silicon. The quantum Monte Carlo predictions of their energies and structures may not be `exact', but they are the best available. Most of the Monte Carlo calculations for these systems have been carried out using approximately correct fixed nodal hypersurfaces and they have come to be known as `fixed-node quantum Monte Carlo' calculations. In this paper we review these `fixed node' calculations and the accuracies they yield.

Glutamate is the major anaplerotic substrate in the tricarboxylic acid cycle of isolated rumen epithelial and duodenal mucosal cells from beef cattle

USDA-ARS?s Scientific Manuscript database

This study aimed to determine the contribution of substrates to tricarboxylic acid (TCA) cycle fluxes in rumen epithelial (REC) and duodenal mucosal (DMC) cells isolated from bulls (n = 6) fed either a 75% forage (HF) or 75% concentrate (HC) diet. In separate incubations, [13C6]glucose, [13C5]glutam...

iPot: Improved potato monitoring in Belgium using remote sensing and crop growth modelling

NASA Astrophysics Data System (ADS)

Piccard, Isabelle; Gobin, Anne; Curnel, Yannick; Goffart, Jean-Pierre; Planchon, Viviane; Wellens, Joost; Tychon, Bernard; Cattoor, Nele; Cools, Romain

2016-04-01

Potato processors, traders and packers largely work with potato contracts. The close follow up of contracted parcels is important to improve the quantity and quality of the crop and reduce risks related to storage, packaging or processing. The use of geo-information by the sector is limited, notwithstanding the great benefits that this type of information may offer. At the same time, new sensor-based technologies continue to gain importance and farmers increasingly invest in these. The combination of geo-information and crop modelling might strengthen the competitiveness of the Belgian potato chain in a global market. The iPot project, financed by the Belgian Science Policy Office (Belspo), aims at providing the Belgian potato processing sector, represented by Belgapom, with near real time information on field condition (weather-soil), crop development and yield estimates, derived from a combination of satellite images and crop growth models. During the cropping season regular UAV flights (RGB, 3x3 cm) and high resolution satellite images (DMC/Deimos, 22m pixel size) were combined to elucidate crop phenology and performance at variety trials. UAV images were processed using a K-means clustering algorithm to classify the crop according to its greenness at 5m resolution. Vegetation indices such as %Cover and LAI were calculated with the Cyclopes algorithm (INRA-EMMAH) on the DMC images. Both DMC and UAV-based cover maps showed similar patterns, and helped detect different crop stages during the season. A wide spread field monitoring campaign with crop observations and measurements allowed for further calibration of the satellite image derived vegetation indices. Curve fitting techniques and phenological models were developed and compared with the vegetation indices during the season, both at trials and farmers' fields. Understanding and predicting crop phenology and canopy development is important for timely crop management and ultimately for yield estimates. An intuitive web-based geo-information platform is developed to allow both the industry and the research centres to access, analyse and combine the data with their own field observations for improved decision-making.

Statistical and dynamical remastering of classic exoplanet systems

NASA Astrophysics Data System (ADS)

Nelson, Benjamin Earl

The most powerful constraints on planet formation will come from characterizing the dynamical state of complex multi-planet systems. Unfortunately, with that complexity comes a number of factors that make analyzing these systems a computationally challenging endeavor: the sheer number of model parameters, a wonky shaped posterior distribution, and hundreds to thousands of time series measurements. In this dissertation, I will review our efforts to improve the statistical analyses of radial velocity (RV) data and their applications to some renown, dynamically complex exoplanet system. In the first project (Chapters 2 and 4), we develop a differential evolution Markov chain Monte Carlo (RUN DMC) algorithm to tackle the aforementioned difficult aspects of data analysis. We test the robustness of the algorithm in regards to the number of modeled planets (model dimensionality) and increasing dynamical strength. We apply RUN DMC to a couple classic multi-planet systems and one highly debated system from radial velocity surveys. In the second project (Chapter 5), we analyze RV data of 55 Cancri, a wide binary system known to harbor five planetary orbiting the primary. We find the inner-most planet "e" must be coplanar to within 40 degrees of the outer planets, otherwise Kozai-like perturbations will cause the planet to enter the stellar photosphere through its periastron passage. We find the orbits of planets "b" and "c" are apsidally aligned and librating with low to median amplitude (50+/-6 10 degrees), but they are not orbiting in a mean-motion resonance. In the third project (Chapters 3, 4, 6), we analyze RV data of Gliese 876, a four planet system with three participating in a multi-body resonance, i.e. a Laplace resonance. From a combined observational and statistical analysis computing Bayes factors, we find a four-planet model is favored over one with three-planets. Conditioned on this preferred model, we meaningfully constrain the three-dimensional orbital architecture of all the planets orbiting Gliese 876 based on the radial velocity data alone. By demanding orbital stability, we find the resonant planets have low mutual inclinations phi so they must be roughly coplanar (phicb = 1.41(+/-0.62/0.57) degrees and phibe = 3.87(+/-1.99/1.86 degrees). The three-dimensional Laplace argument librates chaotically with an amplitude of 50.5(+/-7.9/10.0) degrees, indicating significant past disk migration and ensuring long-term stability. In the final project (Chapter 7), we analyze the RV data for nu Octantis, a closely separated binary with an alleged planet orbiting interior and retrograde to the binary. Preliminary results place very tight constraints on the planet-binary mutual inclination but no model is dynamically stable beyond 105 years. These empirically derived models motivate the need for more sophisticated algorithms to analyze exoplanet data and will provide new challenges for planet formation models.

Studies of Low Luminosity Active Galactic Nuclei with Monte Carlo and Magnetohydrodynamic Simulations

NASA Astrophysics Data System (ADS)

Hilburn, Guy Louis

Results from several studies are presented which detail explorations of the physical and spectral properties of low luminosity active galactic nuclei. An initial Sagittarius A* general relativistic magnetohydrodynamic simulation and Monte Carlo radiation transport model suggests accretion rate changes as the dominant flaring method. A similar study on M87 introduces new methods to the Monte Carlo model for increased consistency in highly energetic sources. Again, accretion rate variation seems most appropriate to explain spectral transients. To more closely resolve the methods of particle energization in active galactic nuclei accretion disks, a series of localized shearing box simulations explores the effect of numerical resolution on the development of current sheets. A particular focus on numerically describing converged current sheet formation will provide new methods for consideration of turbulence in accretion disks.

Exact Dynamics via Poisson Process: a unifying Monte Carlo paradigm

NASA Astrophysics Data System (ADS)

Gubernatis, James

2014-03-01

A common computational task is solving a set of ordinary differential equations (o.d.e.'s). A little known theorem says that the solution of any set of o.d.e.'s is exactly solved by the expectation value over a set of arbitary Poisson processes of a particular function of the elements of the matrix that defines the o.d.e.'s. The theorem thus provides a new starting point to develop real and imaginary-time continous-time solvers for quantum Monte Carlo algorithms, and several simple observations enable various quantum Monte Carlo techniques and variance reduction methods to transfer to a new context. I will state the theorem, note a transformation to a very simple computational scheme, and illustrate the use of some techniques from the directed-loop algorithm in context of the wavefunction Monte Carlo method that is used to solve the Lindblad master equation for the dynamics of open quantum systems. I will end by noting that as the theorem does not depend on the source of the o.d.e.'s coming from quantum mechanics, it also enables the transfer of continuous-time methods from quantum Monte Carlo to the simulation of various classical equations of motion heretofore only solved deterministically.

High order methods for the integration of the Bateman equations and other problems of the form of y‧ = F(y,t)y

NASA Astrophysics Data System (ADS)

Josey, C.; Forget, B.; Smith, K.

2017-12-01

This paper introduces two families of A-stable algorithms for the integration of y‧ = F (y , t) y: the extended predictor-corrector (EPC) and the exponential-linear (EL) methods. The structure of the algorithm families are described, and the method of derivation of the coefficients presented. The new algorithms are then tested on a simple deterministic problem and a Monte Carlo isotopic evolution problem. The EPC family is shown to be only second order for systems of ODEs. However, the EPC-RK45 algorithm had the highest accuracy on the Monte Carlo test, requiring at least a factor of 2 fewer function evaluations to achieve a given accuracy than a second order predictor-corrector method (center extrapolation / center midpoint method) with regards to Gd-157 concentration. Members of the EL family can be derived to at least fourth order. The EL3 and the EL4 algorithms presented are shown to be third and fourth order respectively on the systems of ODE test. In the Monte Carlo test, these methods did not overtake the accuracy of EPC methods before statistical uncertainty dominated the error. The statistical properties of the algorithms were also analyzed during the Monte Carlo problem. The new methods are shown to yield smaller standard deviations on final quantities as compared to the reference predictor-corrector method, by up to a factor of 1.4.

SU-E-T-569: Neutron Shielding Calculation Using Analytical and Multi-Monte Carlo Method for Proton Therapy Facility

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

Cho, S; Shin, E H; Kim, J

2015-06-15

Purpose: To evaluate the shielding wall design to protect patients, staff and member of the general public for secondary neutron using a simply analytic solution, multi-Monte Carlo code MCNPX, ANISN and FLUKA. Methods: An analytical and multi-Monte Carlo method were calculated for proton facility (Sumitomo Heavy Industry Ltd.) at Samsung Medical Center in Korea. The NCRP-144 analytical evaluation methods, which produced conservative estimates on the dose equivalent values for the shielding, were used for analytical evaluations. Then, the radiation transport was simulated with the multi-Monte Carlo code. The neutron dose at evaluation point is got by the value using themore » production of the simulation value and the neutron dose coefficient introduced in ICRP-74. Results: The evaluation points of accelerator control room and control room entrance are mainly influenced by the point of the proton beam loss. So the neutron dose equivalent of accelerator control room for evaluation point is 0.651, 1.530, 0.912, 0.943 mSv/yr and the entrance of cyclotron room is 0.465, 0.790, 0.522, 0.453 mSv/yr with calculation by the method of NCRP-144 formalism, ANISN, FLUKA and MCNP, respectively. The most of Result of MCNPX and FLUKA using the complicated geometry showed smaller values than Result of ANISN. Conclusion: The neutron shielding for a proton therapy facility has been evaluated by the analytic model and multi-Monte Carlo methods. We confirmed that the setting of shielding was located in well accessible area to people when the proton facility is operated.« less

A Machine Learning Method for the Prediction of Receptor Activation in the Simulation of Synapses

PubMed Central

Montes, Jesus; Gomez, Elena; Merchán-Pérez, Angel; DeFelipe, Javier; Peña, Jose-Maria

2013-01-01

Chemical synaptic transmission involves the release of a neurotransmitter that diffuses in the extracellular space and interacts with specific receptors located on the postsynaptic membrane. Computer simulation approaches provide fundamental tools for exploring various aspects of the synaptic transmission under different conditions. In particular, Monte Carlo methods can track the stochastic movements of neurotransmitter molecules and their interactions with other discrete molecules, the receptors. However, these methods are computationally expensive, even when used with simplified models, preventing their use in large-scale and multi-scale simulations of complex neuronal systems that may involve large numbers of synaptic connections. We have developed a machine-learning based method that can accurately predict relevant aspects of the behavior of synapses, such as the percentage of open synaptic receptors as a function of time since the release of the neurotransmitter, with considerably lower computational cost compared with the conventional Monte Carlo alternative. The method is designed to learn patterns and general principles from a corpus of previously generated Monte Carlo simulations of synapses covering a wide range of structural and functional characteristics. These patterns are later used as a predictive model of the behavior of synapses under different conditions without the need for additional computationally expensive Monte Carlo simulations. This is performed in five stages: data sampling, fold creation, machine learning, validation and curve fitting. The resulting procedure is accurate, automatic, and it is general enough to predict synapse behavior under experimental conditions that are different to the ones it has been trained on. Since our method efficiently reproduces the results that can be obtained with Monte Carlo simulations at a considerably lower computational cost, it is suitable for the simulation of high numbers of synapses and it is therefore an excellent tool for multi-scale simulations. PMID:23894367

Light-transmittance predictions under multiple-light-scattering conditions. I. Direct problem: hybrid-method approximation.

PubMed

Czerwiński, M; Mroczka, J; Girasole, T; Gouesbet, G; Gréhan, G

2001-03-20

Our aim is to present a method of predicting light transmittances through dense three-dimensional layered media. A hybrid method is introduced as a combination of the four-flux method with coefficients predicted from a Monte Carlo statistical model to take into account the actual three-dimensional geometry of the problem under study. We present the principles of the hybrid method, some exemplifying results of numerical simulations, and their comparison with results obtained from Bouguer-Lambert-Beer law and from Monte Carlo simulations.

Acute effects of low-level laser therapy irradiation on blood lactate and muscle fatigue perception in hospitalized patients with heart failure-a pilot study.

PubMed

Bublitz, Caroline; Renno, Ana Claudia Muniz; Ramos, Rodrigo Santin; Assis, Livia; Sellera, Carlos Alberto Cyrillo; Trimer, Renata; Borghi-Silva, Audrey; Arena, Ross; Guizilini, Solange

2016-08-01

The objective of the present study is to evaluate the acute effects of low-level laser therapy (LLLT) on functional capacity, perceived exertion, and blood lactate in hospitalized patients with heart failure (HF). Patients diagnosed with systolic HF (left ventricular ejection fraction <45 %) were randomized and allocated prospectively into two groups: placebo LLLT group (n = 10)-subjects who were submitted to placebo laser and active LLLT group (n = 10)-subjects who were submitted to active laser. The 6-min walk test (6MWT) was performed, and blood lactate was determined at rest (before LLLT application and 6MWT), immediately after the exercise test (time 0) and recovery (3, 6, and 30 min). A multi-diode LLLT cluster probe (DMC, São Carlos, Brazil) was used. Both groups increased 6MWT distance after active or placebo LLLT application compared to baseline values (p = 0.03 and p = 0.01, respectively); however, no difference was observed during intergroup comparison. The active LLLT group showed a significant reduction in the perceived exertion Borg (PEB) scale compared to the placebo LLLT group (p = 0.006). In addition, the group that received active LLLT showed no statistically significant difference for the blood lactate level through the times analyzed. The placebo LLLT group demonstrated a significant increase in blood lactate between the rest and recovery phase (p < 0.05). Acute effects of LLLT irradiation on skeletal musculature were not able to improve the functional capacity of hospitalized patients with HF, although it may favorably modulate blood lactate metabolism and reduce perceived muscle fatigue.

Photodynamic therapy can kill Cryptococcus neoformans in in vitro and in vivo models

NASA Astrophysics Data System (ADS)

Prates, Renato A.; da Silva, Eriques G.; Chaves, Priscila F.; Santos, Antônio José S.; Paula, Claudete R.; Ribeiro, Martha S.

2009-02-01

Cryptococcosis is an infection caused by the encapsulated yeast Cryptococcus neoformans and the most afflicted sites are lung, skin and central nervous system. A range of studies had reported that photodynamic therapy (PDT) can inactivate yeast cells; however, the in vivo experimental models of cryptococcosis photoinactivation are not commonly reported. The aim of this study was to investigate the ability of methylene blue (MB) combined with a low-power red laser to inactivate Cryptococcus neoformans in in vitro and in vivo experimental models. To perform the in vitro study, suspension of Cryptococcus neoformans ATCC-90112 (106cfu/mL) was used. The light source was a laser (Photon Lase III, DMC, SÃ#o Carlos, Brazil) emitting at λ660nm with output power of 90mW for 6 and 9min of irradiation, resulting fluences at 108 and 162J/cm². As photosensitizer, 100μM MB was used. For the in vivo study, 10 BALB/c mice had the left paw inoculated with C. neoformans ATCC-90112 (107cfu). Twenty-four hours after inoculation, PDT was performed using 150μM MB and 100mW red laser with fluence at 180J/cm2. PDT was efficient in vitro against C. neoformans in both parameters used: 3 log reduction with 108J/cm² and 6 log reduction with 162J/cm². In the in vivo experiment, PDT was also effective; however, its effect was less expressive than in the in vitro study (about 1 log reduction). In conclusion, PDT seems to be a helpful alternative to treat dermal cryptococcosis; however, more effective parameters must be found in in vivo studies.

MR Imaging Based Treatment Planning for Radiotherapy of Prostate Cancer

DTIC Science & Technology

2007-02-01

developed practical methods for heterogeneity correction for MRI - based dose calculations (Chen et al 2007). 6) We will use existing Monte Carlo ... Monte Carlo verification of IMRT dose distributions from a commercial treatment planning optimization system, Phys. Med. Biol., 45:2483-95 (2000) Ma...accuracy and consistency for MR based IMRT treatment planning for prostate cancer. A short paper entitled “ Monte Carlo dose verification of MR image based

Monte Carlo calculation of large and small-angle electron scattering in air

DOE PAGES

Cohen, B. I.; Higginson, D. P.; Eng, C. D.; ...

2017-08-12

A Monte Carlo method for angle scattering of electrons in air that accommodates the small-angle multiple scattering and larger-angle single scattering limits is introduced. In this work, the algorithm is designed for use in a particle-in-cell simulation of electron transport and electromagnetic wave effects in air. The method is illustrated in example calculations.

An Educational MONTE CARLO Simulation/Animation Program for the Cosmic Rays Muons and a Prototype Computer-Driven Hardware Display.

ERIC Educational Resources Information Center

Kalkanis, G.; Sarris, M. M.

1999-01-01

Describes an educational software program for the study of and detection methods for the cosmic ray muons passing through several light transparent materials (i.e., water, air, etc.). Simulates muons and Cherenkov photons' paths and interactions and visualizes/animates them on the computer screen using Monte Carlo methods/techniques which employ…

Monte Carlo method for magnetic impurities in metals

NASA Technical Reports Server (NTRS)

Hirsch, J. E.; Fye, R. M.

1986-01-01

The paper discusses a Monte Carlo algorithm to study properties of dilute magnetic alloys; the method can treat a small number of magnetic impurities interacting wiith the conduction electrons in a metal. Results for the susceptibility of a single Anderson impurity in the symmetric case show the expected universal behavior at low temperatures. Some results for two Anderson impurities are also discussed.

An NCME Instructional Module on Estimating Item Response Theory Models Using Markov Chain Monte Carlo Methods

ERIC Educational Resources Information Center

Kim, Jee-Seon; Bolt, Daniel M.

2007-01-01

The purpose of this ITEMS module is to provide an introduction to Markov chain Monte Carlo (MCMC) estimation for item response models. A brief description of Bayesian inference is followed by an overview of the various facets of MCMC algorithms, including discussion of prior specification, sampling procedures, and methods for evaluating chain…

Tolerance allocation for an electronic system using neural network/Monte Carlo approach

NASA Astrophysics Data System (ADS)

Al-Mohammed, Mohammed; Esteve, Daniel; Boucher, Jaque

2001-12-01

The intense global competition to produce quality products at a low cost has led many industrial nations to consider tolerances as a key factor to bring about cost as well as to remain competitive. In actually, Tolerance allocation stays widely applied on the Mechanic System. It is known that to study the tolerances in an electronic domain, Monte-Carlo method well be used. But the later method spends a long time. This paper reviews several methods (Worst-case, Statistical Method, Least Cost Allocation by Optimization methods) that can be used for treating the tolerancing problem for an Electronic System and explains their advantages and their limitations. Then, it proposes an efficient method based on the Neural Networks associated with Monte-Carlo method as basis data. The network is trained using the Error Back Propagation Algorithm to predict the individual part tolerances, minimizing the total cost of the system by a method of optimization. This proposed approach has been applied on Small-Signal Amplifier Circuit as an example. This method can be easily extended to a complex system of n-components.

Monte Carlo Techniques for Nuclear Systems - Theory Lectures

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

Brown, Forrest B.

These are lecture notes for a Monte Carlo class given at the University of New Mexico. The following topics are covered: course information; nuclear eng. review & MC; random numbers and sampling; computational geometry; collision physics; tallies and statistics; eigenvalue calculations I; eigenvalue calculations II; eigenvalue calculations III; variance reduction; parallel Monte Carlo; parameter studies; fission matrix and higher eigenmodes; doppler broadening; Monte Carlo depletion; HTGR modeling; coupled MC and T/H calculations; fission energy deposition. Solving particle transport problems with the Monte Carlo method is simple - just simulate the particle behavior. The devil is in the details, however. Thesemore » lectures provide a balanced approach to the theory and practice of Monte Carlo simulation codes. The first lectures provide an overview of Monte Carlo simulation methods, covering the transport equation, random sampling, computational geometry, collision physics, and statistics. The next lectures focus on the state-of-the-art in Monte Carlo criticality simulations, covering the theory of eigenvalue calculations, convergence analysis, dominance ratio calculations, bias in Keff and tallies, bias in uncertainties, a case study of a realistic calculation, and Wielandt acceleration techniques. The remaining lectures cover advanced topics, including HTGR modeling and stochastic geometry, temperature dependence, fission energy deposition, depletion calculations, parallel calculations, and parameter studies. This portion of the class focuses on using MCNP to perform criticality calculations for reactor physics and criticality safety applications. It is an intermediate level class, intended for those with at least some familiarity with MCNP. Class examples provide hands-on experience at running the code, plotting both geometry and results, and understanding the code output. The class includes lectures & hands-on computer use for a variety of Monte Carlo calculations. Beginning MCNP users are encouraged to review LA-UR-09-00380, "Criticality Calculations with MCNP: A Primer (3nd Edition)" (available at http:// mcnp.lanl.gov under "Reference Collection") prior to the class. No Monte Carlo class can be complete without having students write their own simple Monte Carlo routines for basic random sampling, use of the random number generator, and simplified particle transport simulation.« less

Solutions of the two-dimensional Hubbard model: Benchmarks and results from a wide range of numerical algorithms

DOE PAGES

LeBlanc, J. P. F.; Antipov, Andrey E.; Becca, Federico; ...

2015-12-14

Numerical results for ground-state and excited-state properties (energies, double occupancies, and Matsubara-axis self-energies) of the single-orbital Hubbard model on a two-dimensional square lattice are presented, in order to provide an assessment of our ability to compute accurate results in the thermodynamic limit. Many methods are employed, including auxiliary-field quantum Monte Carlo, bare and bold-line diagrammatic Monte Carlo, method of dual fermions, density matrix embedding theory, density matrix renormalization group, dynamical cluster approximation, diffusion Monte Carlo within a fixed-node approximation, unrestricted coupled cluster theory, and multireference projected Hartree-Fock methods. Comparison of results obtained by different methods allows for the identification ofmore » uncertainties and systematic errors. The importance of extrapolation to converged thermodynamic-limit values is emphasized. Furthermore, cases where agreement between different methods is obtained establish benchmark results that may be useful in the validation of new approaches and the improvement of existing methods.« less

Markov chain Monte Carlo techniques applied to parton distribution functions determination: Proof of concept

NASA Astrophysics Data System (ADS)

Gbedo, Yémalin Gabin; Mangin-Brinet, Mariane

2017-07-01

We present a new procedure to determine parton distribution functions (PDFs), based on Markov chain Monte Carlo (MCMC) methods. The aim of this paper is to show that we can replace the standard χ2 minimization by procedures grounded on statistical methods, and on Bayesian inference in particular, thus offering additional insight into the rich field of PDFs determination. After a basic introduction to these techniques, we introduce the algorithm we have chosen to implement—namely Hybrid (or Hamiltonian) Monte Carlo. This algorithm, initially developed for Lattice QCD, turns out to be very interesting when applied to PDFs determination by global analyses; we show that it allows us to circumvent the difficulties due to the high dimensionality of the problem, in particular concerning the acceptance. A first feasibility study is performed and presented, which indicates that Markov chain Monte Carlo can successfully be applied to the extraction of PDFs and of their uncertainties.

Two proposed convergence criteria for Monte Carlo solutions

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

Forster, R.A.; Pederson, S.P.; Booth, T.E.

1992-01-01

The central limit theorem (CLT) can be applied to a Monte Carlo solution if two requirements are satisfied: (1) The random variable has a finite mean and a finite variance; and (2) the number N of independent observations grows large. When these two conditions are satisfied, a confidence interval (CI) based on the normal distribution with a specified coverage probability can be formed. The first requirement is generally satisfied by the knowledge of the Monte Carlo tally being used. The Monte Carlo practitioner has a limited number of marginal methods to assess the fulfillment of the second requirement, such asmore » statistical error reduction proportional to 1/[radical]N with error magnitude guidelines. Two proposed methods are discussed in this paper to assist in deciding if N is large enough: estimating the relative variance of the variance (VOV) and examining the empirical history score probability density function (pdf).« less

A comparison of Monte Carlo-based Bayesian parameter estimation methods for stochastic models of genetic networks

PubMed Central

Zaikin, Alexey; Míguez, Joaquín

2017-01-01

We compare three state-of-the-art Bayesian inference methods for the estimation of the unknown parameters in a stochastic model of a genetic network. In particular, we introduce a stochastic version of the paradigmatic synthetic multicellular clock model proposed by Ullner et al., 2007. By introducing dynamical noise in the model and assuming that the partial observations of the system are contaminated by additive noise, we enable a principled mechanism to represent experimental uncertainties in the synthesis of the multicellular system and pave the way for the design of probabilistic methods for the estimation of any unknowns in the model. Within this setup, we tackle the Bayesian estimation of a subset of the model parameters. Specifically, we compare three Monte Carlo based numerical methods for the approximation of the posterior probability density function of the unknown parameters given a set of partial and noisy observations of the system. The schemes we assess are the particle Metropolis-Hastings (PMH) algorithm, the nonlinear population Monte Carlo (NPMC) method and the approximate Bayesian computation sequential Monte Carlo (ABC-SMC) scheme. We present an extensive numerical simulation study, which shows that while the three techniques can effectively solve the problem there are significant differences both in estimation accuracy and computational efficiency. PMID:28797087

MCMC multilocus lod scores: application of a new approach.

PubMed

George, Andrew W; Wijsman, Ellen M; Thompson, Elizabeth A

2005-01-01

On extended pedigrees with extensive missing data, the calculation of multilocus likelihoods for linkage analysis is often beyond the computational bounds of exact methods. Growing interest therefore surrounds the implementation of Monte Carlo estimation methods. In this paper, we demonstrate the speed and accuracy of a new Markov chain Monte Carlo method for the estimation of linkage likelihoods through an analysis of real data from a study of early-onset Alzheimer's disease. For those data sets where comparison with exact analysis is possible, we achieved up to a 100-fold increase in speed. Our approach is implemented in the program lm_bayes within the framework of the freely available MORGAN 2.6 package for Monte Carlo genetic analysis (http://www.stat.washington.edu/thompson/Genepi/MORGAN/Morgan.shtml).

Reducing statistical uncertainties in simulated organ doses of phantoms immersed in water

DOE PAGES

Hiller, Mauritius M.; Veinot, Kenneth G.; Easterly, Clay E.; ...

2016-08-13

In this study, methods are addressed to reduce the computational time to compute organ-dose rate coefficients using Monte Carlo techniques. Several variance reduction techniques are compared including the reciprocity method, importance sampling, weight windows and the use of the ADVANTG software package. For low-energy photons, the runtime was reduced by a factor of 10 5 when using the reciprocity method for kerma computation for immersion of a phantom in contaminated water. This is particularly significant since impractically long simulation times are required to achieve reasonable statistical uncertainties in organ dose for low-energy photons in this source medium and geometry. Althoughmore » the MCNP Monte Carlo code is used in this paper, the reciprocity technique can be used equally well with other Monte Carlo codes.« less

Lognormal Approximations of Fault Tree Uncertainty Distributions.

PubMed

El-Shanawany, Ashraf Ben; Ardron, Keith H; Walker, Simon P

2018-01-26

Fault trees are used in reliability modeling to create logical models of fault combinations that can lead to undesirable events. The output of a fault tree analysis (the top event probability) is expressed in terms of the failure probabilities of basic events that are input to the model. Typically, the basic event probabilities are not known exactly, but are modeled as probability distributions: therefore, the top event probability is also represented as an uncertainty distribution. Monte Carlo methods are generally used for evaluating the uncertainty distribution, but such calculations are computationally intensive and do not readily reveal the dominant contributors to the uncertainty. In this article, a closed-form approximation for the fault tree top event uncertainty distribution is developed, which is applicable when the uncertainties in the basic events of the model are lognormally distributed. The results of the approximate method are compared with results from two sampling-based methods: namely, the Monte Carlo method and the Wilks method based on order statistics. It is shown that the closed-form expression can provide a reasonable approximation to results obtained by Monte Carlo sampling, without incurring the computational expense. The Wilks method is found to be a useful means of providing an upper bound for the percentiles of the uncertainty distribution while being computationally inexpensive compared with full Monte Carlo sampling. The lognormal approximation method and Wilks's method appear attractive, practical alternatives for the evaluation of uncertainty in the output of fault trees and similar multilinear models. © 2018 Society for Risk Analysis.

Application of dynamic Monte Carlo technique in proton beam radiotherapy using Geant4 simulation toolkit

NASA Astrophysics Data System (ADS)

Guan, Fada

Monte Carlo method has been successfully applied in simulating the particles transport problems. Most of the Monte Carlo simulation tools are static and they can only be used to perform the static simulations for the problems with fixed physics and geometry settings. Proton therapy is a dynamic treatment technique in the clinical application. In this research, we developed a method to perform the dynamic Monte Carlo simulation of proton therapy using Geant4 simulation toolkit. A passive-scattering treatment nozzle equipped with a rotating range modulation wheel was modeled in this research. One important application of the Monte Carlo simulation is to predict the spatial dose distribution in the target geometry. For simplification, a mathematical model of a human body is usually used as the target, but only the average dose over the whole organ or tissue can be obtained rather than the accurate spatial dose distribution. In this research, we developed a method using MATLAB to convert the medical images of a patient from CT scanning into the patient voxel geometry. Hence, if the patient voxel geometry is used as the target in the Monte Carlo simulation, the accurate spatial dose distribution in the target can be obtained. A data analysis tool---root was used to score the simulation results during a Geant4 simulation and to analyze the data and plot results after simulation. Finally, we successfully obtained the accurate spatial dose distribution in part of a human body after treating a patient with prostate cancer using proton therapy.

Monte Carlo investigation of transient acoustic fields in partially or completely bounded medium. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Thanedar, B. D.

1972-01-01

A simple repetitive calculation was used to investigate what happens to the field in terms of the signal paths of disturbances originating from the energy source. The computation allowed the field to be reconstructed as a function of space and time on a statistical basis. The suggested Monte Carlo method is in response to the need for a numerical method to supplement analytical methods of solution which are only valid when the boundaries have simple shapes, rather than for a medium that is bounded. For the analysis, a suitable model was created from which was developed an algorithm for the estimation of acoustic pressure variations in the region under investigation. The validity of the technique was demonstrated by analysis of simple physical models with the aid of a digital computer. The Monte Carlo method is applicable to a medium which is homogeneous and is enclosed by either rectangular or curved boundaries.

Fast Monte Carlo-assisted simulation of cloudy Earth backgrounds

NASA Astrophysics Data System (ADS)

Adler-Golden, Steven; Richtsmeier, Steven C.; Berk, Alexander; Duff, James W.

2012-11-01

A calculation method has been developed for rapidly synthesizing radiometrically accurate ultraviolet through longwavelengthinfrared spectral imagery of the Earth for arbitrary locations and cloud fields. The method combines cloudfree surface reflectance imagery with cloud radiance images calculated from a first-principles 3-D radiation transport model. The MCScene Monte Carlo code [1-4] is used to build a cloud image library; a data fusion method is incorporated to speed convergence. The surface and cloud images are combined with an upper atmospheric description with the aid of solar and thermal radiation transport equations that account for atmospheric inhomogeneity. The method enables a wide variety of sensor and sun locations, cloud fields, and surfaces to be combined on-the-fly, and provides hyperspectral wavelength resolution with minimal computational effort. The simulations agree very well with much more time-consuming direct Monte Carlo calculations of the same scene.

Uncertainty Analysis Based on Sparse Grid Collocation and Quasi-Monte Carlo Sampling with Application in Groundwater Modeling

NASA Astrophysics Data System (ADS)

Zhang, G.; Lu, D.; Ye, M.; Gunzburger, M.

2011-12-01

Markov Chain Monte Carlo (MCMC) methods have been widely used in many fields of uncertainty analysis to estimate the posterior distributions of parameters and credible intervals of predictions in the Bayesian framework. However, in practice, MCMC may be computationally unaffordable due to slow convergence and the excessive number of forward model executions required, especially when the forward model is expensive to compute. Both disadvantages arise from the curse of dimensionality, i.e., the posterior distribution is usually a multivariate function of parameters. Recently, sparse grid method has been demonstrated to be an effective technique for coping with high-dimensional interpolation or integration problems. Thus, in order to accelerate the forward model and avoid the slow convergence of MCMC, we propose a new method for uncertainty analysis based on sparse grid interpolation and quasi-Monte Carlo sampling. First, we construct a polynomial approximation of the forward model in the parameter space by using the sparse grid interpolation. This approximation then defines an accurate surrogate posterior distribution that can be evaluated repeatedly at minimal computational cost. Second, instead of using MCMC, a quasi-Monte Carlo method is applied to draw samples in the parameter space. Then, the desired probability density function of each prediction is approximated by accumulating the posterior density values of all the samples according to the prediction values. Our method has the following advantages: (1) the polynomial approximation of the forward model on the sparse grid provides a very efficient evaluation of the surrogate posterior distribution; (2) the quasi-Monte Carlo method retains the same accuracy in approximating the PDF of predictions but avoids all disadvantages of MCMC. The proposed method is applied to a controlled numerical experiment of groundwater flow modeling. The results show that our method attains the same accuracy much more efficiently than traditional MCMC.

Path integral Monte Carlo and the electron gas

NASA Astrophysics Data System (ADS)

Brown, Ethan W.

Path integral Monte Carlo is a proven method for accurately simulating quantum mechanical systems at finite-temperature. By stochastically sampling Feynman's path integral representation of the quantum many-body density matrix, path integral Monte Carlo includes non-perturbative effects like thermal fluctuations and particle correlations in a natural way. Over the past 30 years, path integral Monte Carlo has been successfully employed to study the low density electron gas, high-pressure hydrogen, and superfluid helium. For systems where the role of Fermi statistics is important, however, traditional path integral Monte Carlo simulations have an exponentially decreasing efficiency with decreased temperature and increased system size. In this thesis, we work towards improving this efficiency, both through approximate and exact methods, as specifically applied to the homogeneous electron gas. We begin with a brief overview of the current state of atomic simulations at finite-temperature before we delve into a pedagogical review of the path integral Monte Carlo method. We then spend some time discussing the one major issue preventing exact simulation of Fermi systems, the sign problem. Afterwards, we introduce a way to circumvent the sign problem in PIMC simulations through a fixed-node constraint. We then apply this method to the homogeneous electron gas at a large swatch of densities and temperatures in order to map out the warm-dense matter regime. The electron gas can be a representative model for a host of real systems, from simple medals to stellar interiors. However, its most common use is as input into density functional theory. To this end, we aim to build an accurate representation of the electron gas from the ground state to the classical limit and examine its use in finite-temperature density functional formulations. The latter half of this thesis focuses on possible routes beyond the fixed-node approximation. As a first step, we utilize the variational principle inherent in the path integral Monte Carlo method to optimize the nodal surface. By using a ansatz resembling a free particle density matrix, we make a unique connection between a nodal effective mass and the traditional effective mass of many-body quantum theory. We then propose and test several alternate nodal ansatzes and apply them to single atomic systems. Finally, we propose a method to tackle the sign problem head on, by leveraging the relatively simple structure of permutation space. Using this method, we find we can perform exact simulations this of the electron gas and 3He that were previously impossible.

(Heat utilization at a commercial laundramat)

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

Not Available

1985-01-01

An EPDM rubber tube mat (trade name - Sola Roll) was used as a heat exchanger to trap heat being vented through the dryer exhaust pipes at the Friendship St. Laundramat. Results of studies are presented. A savings of 54.4% on fuel oil usage was obtained during a full year's trial of the system. The waste heat was used to heat water for the washing machines. 5 figs., 1 tab. (DMC)

From CO2 to dimethyl carbonate with dialkyldimethoxystannanes: the key role of monomeric species.

PubMed

Kalhor, Mahboubeh Poor; Chermette, Henry; Chambrey, Stéphane; Ballivet-Tkatchenko, Danielle

2011-02-14

The formation of dimethyl carbonate (DMC) from CO(2) and methanol with the dimer [n-Bu(2)Sn(OCH(3))(2)](2) was investigated by experimental kinetics in support of DFT calculations. Under the reaction conditions (357-423 K, 10-20 MPa), identical initial rates are observed with three different reacting mixtures, CO(2)/toluene, supercritical CO(2), and CO(2)/methanol, and are consistent with the formation of monomeric di-n-butyltin(iv) species. An intramolecular mechanism is, therefore, proposed with an Arrhenius activation energy amounting to 104 ± 10 kJ mol(-1) for DMC synthesis. DFT calculations on the [(CH(3))(2)Sn(OCH(3))(2)](2)/CO(2) system show that the exothermic insertion of CO(2) into the Sn-OCH(3) bond occurs by a concerted Lewis acid-base interaction involving the tin center and the oxygen atom of the methoxy ligand. The Gibbs energy diagrams highlight that, under the reaction conditions, the dimer-monomer equilibrium is significantly shifted towards monomeric species, in agreement with the experimental kinetics. Importantly, the two Sn-OCH(3) bonds are prompt to insert CO(2). These results provide new insight into the reaction mechanism and catalyst design to enhance the turnover numbers.

Synthesis of fatty acid methyl ester from the transesterification of high- and low-acid-content crude palm oil (Elaeis guineensis) and karanj oil (Pongamia pinnata) over a calcium-lanthanum-aluminum mixed-oxides catalyst.

PubMed

Syamsuddin, Y; Murat, M N; Hameed, B H

2016-08-01

The synthesis of fatty acid methyl ester (FAME) from the high- and low-acid-content feedstock of crude palm oil (CPO) and karanj oil (KO) was conducted over CaO-La2O3-Al2O3 mixed-oxide catalyst. Various reaction parameters were investigated using a batch reactor to identify the best reaction condition that results in the highest FAME yield for each type of oil. The transesterification of CPO resulted in a 97.81% FAME yield with the process conditions of 170°C reaction temperature, 15:1 DMC-to-CPO molar ratio, 180min reaction time, and 10wt.% catalyst loading. The transesterification of KO resulted in a 96.77% FAME yield with the conditions of 150°C reaction temperature, 9:1 DMC-to-KO molar ratio, 180min reaction time, and 5wt.% catalyst loading. The properties of both products met the ASTM D6751 and EN 14214 standard requirements. The above results showed that the CaO-La2O3-Al2O3 mixed-oxide catalyst was suitable for high- and low-acid-content vegetable oil. Copyright © 2016 Elsevier Ltd. All rights reserved.

Charge carrier dynamics in PMMA-LiClO4 based polymer electrolytes plasticized with different plasticizers

NASA Astrophysics Data System (ADS)

Pal, P.; Ghosh, A.

2017-07-01

We have studied the charge carrier dynamics in poly(methylmethacrylate)-LiClO4 polymer electrolytes plasticized with different plasticizers such as ethylene carbonate (EC), propylene carbonate (PC), polyethylene glycol (PEG), and dimethyl carbonate (DMC). We have measured the broadband complex conductivity spectra of these electrolytes in the frequency range of 0.01 Hz-3 GHz and in the temperature range of 203 K-363 K and analyzed the conductivity spectra in the framework of the random barrier model by taking into account the contribution of the electrode polarization observed at low frequencies and/or at high temperatures. It is observed that the temperature dependences of the ionic conductivity and relaxation time follow the Vogel-Tammann-Fulcher relation for all plasticized electrolytes. We have also performed the scaling of the conductivity spectra, which indicates that the charge carrier dynamics is almost independent of temperature and plasticizers in a limited frequency range. The existence of nearly constant loss in these electrolytes has been observed at low temperatures and/or high frequencies. We have studied the dielectric relaxation in these electrolytes using electric modulus formalism and obtained the stretched exponent and the decay function. We have observed less cooperative ion dynamics in electrolytes plasticized with DMC compared to electrolytes plasticized with EC, PC, and PEG.

Studies on the thermal breakdown of common Li-ion battery electrolyte components

DOE PAGES

Lamb, Joshua; Orendorff, Christopher J.; Roth, Emanuel Peter; ...

2015-08-06

While much attention is paid to the impact of the active materials on the catastrophic failure of lithium ion batteries, much of the severity of a battery failure is also governed by the electrolytes used, which are typically flammable themselves and can decompose during battery failure. The use of LiPF 6 salt can be problematic as well, not only catalyzing electrolyte decomposition, but also providing a mechanism for HF production. This work evaluates the safety performance of the common components ethylene carbonate (EC), diethyl carbonate (DEC), dimethyl carbonate (DMC), and ethyl methyl carbonate (EMC) in the context of the gassesmore » produced during thermal decomposition, looking at both the quantity and composition of the vapor produced. EC and DEC were found to be the largest contributors to gas production, both producing upwards of 1.5 moles of gas/mole of electrolyte. DMC was found to be relatively stable, producing very little gas regardless of the presence of LiPF 6. EMC was stable on its own, but the addition of LiPF 6 catalyzed decomposition of the solvent. As a result, while gas analysis did not show evidence of significant quantities of any acutely toxic materials, the gasses themselves all contained enough flammable components to potentially ignite in air.« less

Radiological characterization survey of the former Diamond Magnesium Company Company site, 720 Fairport-Nursery Road, Painesville, Ohio (DMP001, DMP002)

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

Foley, R.D.; Carrier, R.F.

1991-12-01

At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory performed an investigative radiological survey at the former Diamond Magnesium Company (DMC) site at 720 Fairport-Nursery Road, Painesville, Ohio, in September 1990. The purpose of the survey was to determine if the site is contaminated with radioactive residues as a result of federal government operation in the development of nuclear energy for defense-related projects. The survey of the site, separate parcels of which are currently owned by the Uniroyal Chemical Company (DMP001) and the Lonza Chemical Company (DMP002), included a gamma scan overmore » the ground surface, determination of gamma exposure rates at the surface and at 1 m above the surface at grid points, collection and radionuclide analysis of soil samples, and directly measured radiation levels inside three buildings used during original DMC processing. Results of the survey revealed widespread radiological contamination outdoors on the Uniroyal property and several isolated spots of elevated radiation levels on the Lonza property. The contaminants consisted of radium, uranium, and thorium in surface and subsurface soil in concentrations exceeding DOE guidelines for the release of property for unrestricted use.« less

Comparative expression profiling reveals gene functions in female meiosis and gametophyte development in Arabidopsis.

PubMed

Zhao, Lihua; He, Jiangman; Cai, Hanyang; Lin, Haiyan; Li, Yanqiang; Liu, Renyi; Yang, Zhenbiao; Qin, Yuan

2014-11-01

Megasporogenesis is essential for female fertility, and requires the accomplishment of meiosis and the formation of functional megaspores. The inaccessibility and low abundance of female meiocytes make it particularly difficult to elucidate the molecular basis underlying megasporogenesis. We used high-throughput tag-sequencing analysis to identify genes expressed in female meiocytes (FMs) by comparing gene expression profiles from wild-type ovules undergoing megasporogenesis with those from the spl mutant ovules, which lack megasporogenesis. A total of 862 genes were identified as FMs, with levels that are consistently reduced in spl ovules in two biological replicates. Fluorescence-assisted cell sorting followed by RNA-seq analysis of DMC1:GFP-labeled female meiocytes confirmed that 90% of the FMs are indeed detected in the female meiocyte protoplast profiling. We performed reverse genetic analysis of 120 candidate genes and identified four FM genes with a function in female meiosis progression in Arabidopsis. We further revealed that KLU, a putative cytochrome P450 monooxygenase, is involved in chromosome pairing during female meiosis, most likely by affecting the normal expression pattern of DMC1 in ovules during female meiosis. Our studies provide valuable information for functional genomic analyses of plant germline development as well as insights into meiosis. © 2014 The Authors The Plant Journal © 2014 John Wiley & Sons Ltd.

Radiological characterization survey of the former Diamond Magnesium Company Company site, 720 Fairport-Nursery Road, Painesville, Ohio (DMP001, DMP002)

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

Foley, R.D.; Carrier, R.F.

At the request of the US Department of Energy (DOE), a group from Oak Ridge National Laboratory performed an investigative radiological survey at the former Diamond Magnesium Company (DMC) site at 720 Fairport-Nursery Road, Painesville, Ohio, in September 1990. The purpose of the survey was to determine if the site is contaminated with radioactive residues as a result of federal government operation in the development of nuclear energy for defense-related projects. The survey of the site, separate parcels of which are currently owned by the Uniroyal Chemical Company (DMP001) and the Lonza Chemical Company (DMP002), included a gamma scan overmore » the ground surface, determination of gamma exposure rates at the surface and at 1 m above the surface at grid points, collection and radionuclide analysis of soil samples, and directly measured radiation levels inside three buildings used during original DMC processing. Results of the survey revealed widespread radiological contamination outdoors on the Uniroyal property and several isolated spots of elevated radiation levels on the Lonza property. The contaminants consisted of radium, uranium, and thorium in surface and subsurface soil in concentrations exceeding DOE guidelines for the release of property for unrestricted use.« less

Individual differences in decision making competence revealed by multivariate fMRI.

PubMed

Talukdar, Tanveer; Román, Francisco J; Operskalski, Joachim T; Zwilling, Christopher E; Barbey, Aron K

2018-06-01

While an extensive literature in decision neuroscience has elucidated the neurobiological foundations of decision making, prior research has focused primarily on group-level effects in a sample population. Due to the presence of inherent differences between individuals' cognitive abilities, it is also important to examine the neural correlates of decision making that explain interindividual variability in cognitive performance. This study therefore investigated how individual differences in decision making competence, as measured by the Adult Decision Making Competence (A-DMC) battery, are related to functional brain connectivity patterns derived from resting-state fMRI data in a sample of 304 healthy participants. We examined connectome-wide associations, identifying regions within frontal, parietal, temporal, and occipital cortex that demonstrated significant associations with decision making competence. We then assessed whether the functional interactions between brain regions sensitive to decision making competence and seven intrinsic connectivity networks (ICNs) were predictive of specific facets of decision making assessed by subtests of the A-DMC battery. Our findings suggest that individual differences in specific facets of decision making competence are mediated by ICNs that support executive, social, and perceptual processes, and motivate an integrative framework for understanding the neural basis of individual differences in decision making competence. © 2018 Wiley Periodicals, Inc.

Lightweight Aluminum/Nano composites for Automotive Drive Train Applications

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

Chelluri, Bhanumathi; Knoth, Edward A.; Schumaker, Edward J.

2012-12-14

During Phase I, we successfully processed air atomized aluminum powders via Dynamic Magnetic Compaction (DMC) pressing and subsequent sintering to produce parts with properties similar to wrought aluminum. We have also showed for the first time that aluminum powders can be processed without lubes via press and sintering to 100 % density. This will preclude a delube cycle in sintering and promote environmentally friendly P/M processing. Processing aluminum powders via press and sintering with minimum shrinkage will enable net shape fabrication. Aluminum powders processed via a conventional powder metallurgy process produce too large a shrinkage. Because of this, sinter partsmore » have to be machined into specific net shape. This results in increased scrap and cost. Fully sintered aluminum alloy under this Phase I project has shown good particle-to-particle bonding and mechanical properties. We have also shown the feasibility of preparing nano composite powders and processing via pressing and sintering. This was accomplished by dispersing nano silicon carbide (SiC) powders into aluminum matrix comprising micron-sized powders (<100 microns) using a proprietary process. These composite powders of Al with nano SiC were processed using DMC press and sinter process to sinter density of 85-90%. The process optimization along with sintering needs to be carried out to produce full density composites.« less

New Data Products Available at the IRIS Data Management Center

NASA Astrophysics Data System (ADS)

Ahern, T.; Casey, R.; Kamb, L.; Zeleznik, M.; Ammon, C. J.

2007-12-01

With USArray data processing and services in full production, the IRIS Data Management Center (DMC) has developed an online tool to function as a library for products derived from raw USArray observations as well as other catalogs with broad interest produced and supplied by the geoscience community. The service, called SPADE, is a flexible, annotated cataloging system for storing heterogeneous data products supplied by registered providers. SPADE includes a web interface that allows users to search across the spectrum of varied data products using geographic, temporal, and/or keyword parameters to locate products of specific interest. In addition to cooperative product submissions from outside institutions, the IRIS DMC is collaborating and developing frameworks to produce and to provide interesting products that take advantage of data from USArray sensors. These products are automatically produced in near- real time following interesting seismic events, and broaden the range of information that IRIS delivers to the geoscience community. In this presentation we will demonstrate the SPADE query interface and present examples of the available data products such as Global Centroid Moment Tensor solutions from Harvard and Columbia Universities, historic earthquake data scanned from select WWSSN film chips, as well as IRIS-produced seismic record sections, and ground-motion animations derived from Transportable Array observations.

Polypropylene/hydrophobic-silica-aerogel-composite separator induced enhanced safety and low polarization for lithium-ion batteries

NASA Astrophysics Data System (ADS)

Feng, Guanhua; Li, Zihe; Mi, Liwei; Zheng, Jinyun; Feng, Xiangming; Chen, Weihua

2018-02-01

Separator as an important part of lithium-ion batteries, allowing the ion to transfer and preventing the direct contact of anode with cathode, determines the safety of the batteries. In this work, a kind of polypropylene/hydrophobic silica-aerogel-composite (SAC) separator is fabricated through combining hydrophobic silica aerogel and polypropylene (PP) separator. The rationally designed SAC effectively increases the thermal stability of the separator with slightly growing weight (the area retention rate is 30% higher than that of the PP separator after being heated for 30 min at 160 °C). In addition, the hydrophobic silica aerogel layer in SAC significantly improves the wettability of PP separator to electrolyte owning to the introduced hydrophobic functional groups of -Si(CH3)3 and porous structure, and the contact angles of SAC separator to several common organic electrolytes (EC/DMC, DMC/DOL, Diglyme) are close to 0°. Electrochemical tests show that the prepared SAC separator can decrease the polarization of Li-ion batteries and leads to improved power performance and cycle stability. And the SAC separator is firm with neglectable abscission after folding 200 times. This work provides a new way to improve the safety and simultaneously reduce the polarization of the batteries, implying promising application potential in power batteries.

The unbiasedness of a generalized mirage boundary correction method for Monte Carlo integration estimators of volume

Treesearch

Thomas B. Lynch; Jeffrey H. Gove

2014-01-01

The typical "double counting" application of the mirage method of boundary correction cannot be applied to sampling systems such as critical height sampling (CHS) that are based on a Monte Carlo sample of a tree (or debris) attribute because the critical height (or other random attribute) sampled from a mirage point is generally not equal to the critical...

Integer lattice gas with Monte Carlo collision operator recovers the lattice Boltzmann method with Poisson-distributed fluctuations

NASA Astrophysics Data System (ADS)

Blommel, Thomas; Wagner, Alexander J.

2018-02-01

We examine a new kind of lattice gas that closely resembles modern lattice Boltzmann methods. This new kind of lattice gas, which we call a Monte Carlo lattice gas, has interesting properties that shed light on the origin of the multirelaxation time collision operator, and it derives the equilibrium distribution for an entropic lattice Boltzmann. Furthermore these lattice gas methods have Galilean invariant fluctuations given by a Poisson statistics, giving further insight into the properties that we should expect for fluctuating lattice Boltzmann methods.

Self-evolving atomistic kinetic Monte Carlo simulations of defects in materials

DOE PAGES

Xu, Haixuan; Beland, Laurent K.; Stoller, Roger E.; ...

2015-01-29

The recent development of on-the-fly atomistic kinetic Monte Carlo methods has led to an increased amount attention on the methods and their corresponding capabilities and applications. In this review, the framework and current status of Self-Evolving Atomistic Kinetic Monte Carlo (SEAKMC) are discussed. SEAKMC particularly focuses on defect interaction and evolution with atomistic details without assuming potential defect migration/interaction mechanisms and energies. The strength and limitation of using an active volume, the key concept introduced in SEAKMC, are discussed. Potential criteria for characterizing an active volume are discussed and the influence of active volume size on saddle point energies ismore » illustrated. A procedure starting with a small active volume followed by larger active volumes was found to possess higher efficiency. Applications of SEAKMC, ranging from point defect diffusion, to complex interstitial cluster evolution, to helium interaction with tungsten surfaces, are summarized. A comparison of SEAKMC with molecular dynamics and conventional object kinetic Monte Carlo is demonstrated. Overall, SEAKMC is found to be complimentary to conventional molecular dynamics, especially when the harmonic approximation of transition state theory is accurate. However it is capable of reaching longer time scales than molecular dynamics and it can be used to systematically increase the accuracy of other methods such as object kinetic Monte Carlo. Furthermore, the challenges and potential development directions are also outlined.« less

OBJECT KINETIC MONTE CARLO SIMULATIONS OF CASCADE ANNEALING IN TUNGSTEN

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

Nandipati, Giridhar; Setyawan, Wahyu; Heinisch, Howard L.

2014-03-31

The objective of this work is to study the annealing of primary cascade damage created by primary knock-on atoms (PKAs) of various energies, at various temperatures in bulk tungsten using the object kinetic Monte Carlo (OKMC) method.

Analysis and modeling of localized heat generation by tumor-targeted nanoparticles (Monte Carlo methods)

NASA Astrophysics Data System (ADS)

Sanattalab, Ehsan; SalmanOgli, Ahmad; Piskin, Erhan

2016-04-01

We investigated the tumor-targeted nanoparticles that influence heat generation. We suppose that all nanoparticles are fully functionalized and can find the target using active targeting methods. Unlike the commonly used methods, such as chemotherapy and radiotherapy, the treatment procedure proposed in this study is purely noninvasive, which is considered to be a significant merit. It is found that the localized heat generation due to targeted nanoparticles is significantly higher than other areas. By engineering the optical properties of nanoparticles, including scattering, absorption coefficients, and asymmetry factor (cosine scattering angle), the heat generated in the tumor's area reaches to such critical state that can burn the targeted tumor. The amount of heat generated by inserting smart agents, due to the surface Plasmon resonance, will be remarkably high. The light-matter interactions and trajectory of incident photon upon targeted tissues are simulated by MIE theory and Monte Carlo method, respectively. Monte Carlo method is a statistical one by which we can accurately probe the photon trajectories into a simulation area.

A collision history-based approach to Sensitivity/Perturbation calculations in the continuous energy Monte Carlo code SERPENT

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

Giuseppe Palmiotti

In this work, the implementation of a collision history-based approach to sensitivity/perturbation calculations in the Monte Carlo code SERPENT is discussed. The proposed methods allow the calculation of the eects of nuclear data perturbation on several response functions: the eective multiplication factor, reaction rate ratios and bilinear ratios (e.g., eective kinetics parameters). SERPENT results are compared to ERANOS and TSUNAMI Generalized Perturbation Theory calculations for two fast metallic systems and for a PWR pin-cell benchmark. New methods for the calculation of sensitivities to angular scattering distributions are also presented, which adopts fully continuous (in energy and angle) Monte Carlo estimators.

Monte Carlo simulation to investigate the formation of molecular hydrogen and its deuterated forms

NASA Astrophysics Data System (ADS)

Sahu, Dipen; Das, Ankan; Majumdar, Liton; Chakrabarti, Sandip K.

2015-07-01

H2 is the most abundant interstellar species, and its deuterated forms (HD and D2) are also present in high abundance. The high abundance of these molecules could be explained by considering the chemistry that occurs on interstellar dust. Because of its simplicity, the rate equation method is widely used to study the formation of grain-surface species. However, because the recombination efficiency for the formation of any surface species is highly dependent on various physical and chemical parameters, the Monte Carlo method is best suited for addressing the randomness of the processes. We perform Monte Carlo simulations to study the formation of H2, HD and D2 on interstellar ice. The adsorption energies of surface species are the key inputs for the formation of any species on interstellar dusts, but the binding energies of deuterated species have yet to be determined with certainty. A zero-point energy correction exists between hydrogenated and deuterated species, which should be considered during modeling of the chemistry on interstellar dusts. Following some previous studies, we consider various sets of adsorption energies to investigate the formation of these species under diverse physical conditions. As expected, notable differences in these two approaches (rate equation method and Monte Carlo method) are observed for the production of these simple molecules on interstellar ice. We introduce two factors, namely, Sf and β , to explain these discrepancies: Sf is a scaling factor, which can be used to correlate the discrepancies between the rate equation and Monte Carlo methods, and β indicates the formation efficiency under various conditions. Higher values of β indicate a lower production efficiency. We observed that β increases with a decrease in the rate of accretion from the gas phase to the grain phase.

Remarks on a financial inverse problem by means of Monte Carlo Methods

NASA Astrophysics Data System (ADS)

Cuomo, Salvatore; Di Somma, Vittorio; Sica, Federica

2017-10-01

Estimating the price of a barrier option is a typical inverse problem. In this paper we present a numerical and statistical framework for a market with risk-free interest rate and a risk asset, described by a Geometric Brownian Motion (GBM). After approximating the risk asset with a numerical method, we find the final option price by following an approach based on sequential Monte Carlo methods. All theoretical results are applied to the case of an option whose underlying is a real stock.

Hierarchical multistage MCMC follow-up of continuous gravitational wave candidates

NASA Astrophysics Data System (ADS)

Ashton, G.; Prix, R.

2018-05-01

Leveraging Markov chain Monte Carlo optimization of the F statistic, we introduce a method for the hierarchical follow-up of continuous gravitational wave candidates identified by wide-parameter space semicoherent searches. We demonstrate parameter estimation for continuous wave sources and develop a framework and tools to understand and control the effective size of the parameter space, critical to the success of the method. Monte Carlo tests of simulated signals in noise demonstrate that this method is close to the theoretical optimal performance.

Improving the Ar I and II branching ratio calibration method: Monte Carlo simulations of effects from photon scattering/reflecting in hollow cathodes

NASA Astrophysics Data System (ADS)

Lawler, J. E.; Den Hartog, E. A.

2018-03-01

The Ar I and II branching ratio calibration method is discussed with the goal of improving the technique. This method of establishing a relative radiometric calibration is important in ongoing research to improve atomic transition probabilities for quantitative spectroscopy in astrophysics and other fields. Specific suggestions are presented along with Monte Carlo simulations of wavelength dependent effects from scattering/reflecting of photons in a hollow cathode.

Monte Carlo sampling in diffusive dynamical systems

NASA Astrophysics Data System (ADS)

Tapias, Diego; Sanders, David P.; Altmann, Eduardo G.

2018-05-01

We introduce a Monte Carlo algorithm to efficiently compute transport properties of chaotic dynamical systems. Our method exploits the importance sampling technique that favors trajectories in the tail of the distribution of displacements, where deviations from a diffusive process are most prominent. We search for initial conditions using a proposal that correlates states in the Markov chain constructed via a Metropolis-Hastings algorithm. We show that our method outperforms the direct sampling method and also Metropolis-Hastings methods with alternative proposals. We test our general method through numerical simulations in 1D (box-map) and 2D (Lorentz gas) systems.

Probability techniques for reliability analysis of composite materials

NASA Technical Reports Server (NTRS)

Wetherhold, Robert C.; Ucci, Anthony M.

1994-01-01

Traditional design approaches for composite materials have employed deterministic criteria for failure analysis. New approaches are required to predict the reliability of composite structures since strengths and stresses may be random variables. This report will examine and compare methods used to evaluate the reliability of composite laminae. The two types of methods that will be evaluated are fast probability integration (FPI) methods and Monte Carlo methods. In these methods, reliability is formulated as the probability that an explicit function of random variables is less than a given constant. Using failure criteria developed for composite materials, a function of design variables can be generated which defines a 'failure surface' in probability space. A number of methods are available to evaluate the integration over the probability space bounded by this surface; this integration delivers the required reliability. The methods which will be evaluated are: the first order, second moment FPI methods; second order, second moment FPI methods; the simple Monte Carlo; and an advanced Monte Carlo technique which utilizes importance sampling. The methods are compared for accuracy, efficiency, and for the conservativism of the reliability estimation. The methodology involved in determining the sensitivity of the reliability estimate to the design variables (strength distributions) and importance factors is also presented.

The IRIS DMC: Perspectives on Real-Time Data Management and Open Access From a Large Seismological Archive: Challenges, Tools, and Quality Assurance

NASA Astrophysics Data System (ADS)

Benson, R. B.

2007-05-01

The IRIS Data Management Center, located in Seattle, WA, is the largest openly accessible geophysical archive in the world, and has a unique perspective on data management and operational practices that gets the most out of your network. Networks scale broad domains in time and space, from finite needs to monitor bridges and dams to national and international networks like the GSN and the FDSN that establish a baseline for global monitoring and research, the requirements that go into creating a well-tuned DMC archive treat these the same, building a collaborative network of networks that generations of users rely on and adds value to the data. Funded by the National Science Foundation through the Division of Earth Sciences, IRIS is operated through member universities and in cooperation with the USGS, and the DMS facility is a bridge between a globally distributed collaboration of seismic networks and an equally distributed network of users that demand a high standard for data quality, completeness, and ease of access. I will describe the role that a perpetual archive has in the life cycle of data, and how hosting real-time data performs a dual role of being a hub for continuous data from approximately 59 real-time networks, and distributing these (along with other data from the 40-year library of available time-series data) to researchers, while simultaneously providing shared data back to networks in real- time that benefits monitoring activities. I will describe aspects of our quality-assurance framework that are both passively and actively performed on 1100 seismic stations, generating over 6,000 channels of regularly sampled data arriving daily, that data providers can use as aids in operating their network, and users can likewise use when requesting suitable data for research purposes. The goal of the DMC is to eliminate bottlenecks in data discovery and shortening the steps leading to analysis. This includes many challenges, including keeping metadata current, tools for evaluating and viewing them, along with measuring and creating databases of other performance metrics and how monitoring them closer to real- time helps reduce operation costs, creates a richer repository, and eliminates problems over generations of duty cycles of data usage. I will describe a new resource, called the Nominal Response Library, which hopes to provide accurate and representative examples of sensor and data logger configurations that are hosted at the DMC and constitute a high-graded subset for crafting your own metadata. Finally, I want to encourage all network operators who do not currently submit SEED format data to an archive to consider these benefits, and briefly discuss how robust transfer mechanisms that include Earthworm, LISS, Antelope, NRTS and SeisComp, to name a few, can assist you in contributing your network data and help create this enabling virtual network of networks. In this era of high performance Internet capacity, the process that enables others to share your data and allows you to utilize external sources of data is nearly seamless with your current mission of network operation.

High-order Path Integral Monte Carlo methods for solving strongly correlated fermion problems

NASA Astrophysics Data System (ADS)

Chin, Siu A.

2015-03-01

In solving for the ground state of a strongly correlated many-fermion system, the conventional second-order Path Integral Monte Carlo method is plagued with the sign problem. This is due to the large number of anti-symmetric free fermion propagators that are needed to extract the square of the ground state wave function at large imaginary time. In this work, I show that optimized fourth-order Path Integral Monte Carlo methods, which uses no more than 5 free-fermion propagators, in conjunction with the use of the Hamiltonian energy estimator, can yield accurate ground state energies for quantum dots with up to 20 polarized electrons. The correlations are directly built-in and no explicit wave functions are needed. This work is supported by the Qatar National Research Fund NPRP GRANT #5-674-1-114.

Large-cell Monte Carlo renormalization of irreversible growth processes

NASA Technical Reports Server (NTRS)

Nakanishi, H.; Family, F.

1985-01-01

Monte Carlo sampling is applied to a recently formulated direct-cell renormalization method for irreversible, disorderly growth processes. Large-cell Monte Carlo renormalization is carried out for various nonequilibrium problems based on the formulation dealing with relative probabilities. Specifically, the method is demonstrated by application to the 'true' self-avoiding walk and the Eden model of growing animals for d = 2, 3, and 4 and to the invasion percolation problem for d = 2 and 3. The results are asymptotically in agreement with expectations; however, unexpected complications arise, suggesting the possibility of crossovers, and in any case, demonstrating the danger of using small cells alone, because of the very slow convergence as the cell size b is extrapolated to infinity. The difficulty of applying the present method to the diffusion-limited-aggregation model, is commented on.

Monte Carlo simulation of aorta autofluorescence

NASA Astrophysics Data System (ADS)

Kuznetsova, A. A.; Pushkareva, A. E.

2016-08-01

Results of numerical simulation of autofluorescence of the aorta by the method of Monte Carlo are reported. Two states of the aorta, normal and with atherosclerotic lesions, are studied. A model of the studied tissue is developed on the basis of information about optical, morphological, and physico-chemical properties. It is shown that the data obtained by numerical Monte Carlo simulation are in good agreement with experimental results indicating adequacy of the developed model of the aorta autofluorescence.

PRELIMINARY COUPLING OF THE MONTE CARLO CODE OPENMC AND THE MULTIPHYSICS OBJECT-ORIENTED SIMULATION ENVIRONMENT (MOOSE) FOR ANALYZING DOPPLER FEEDBACK IN MONTE CARLO SIMULATIONS

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

Matthew Ellis; Derek Gaston; Benoit Forget

In recent years the use of Monte Carlo methods for modeling reactors has become feasible due to the increasing availability of massively parallel computer systems. One of the primary challenges yet to be fully resolved, however, is the efficient and accurate inclusion of multiphysics feedback in Monte Carlo simulations. The research in this paper presents a preliminary coupling of the open source Monte Carlo code OpenMC with the open source Multiphysics Object-Oriented Simulation Environment (MOOSE). The coupling of OpenMC and MOOSE will be used to investigate efficient and accurate numerical methods needed to include multiphysics feedback in Monte Carlo codes.more » An investigation into the sensitivity of Doppler feedback to fuel temperature approximations using a two dimensional 17x17 PWR fuel assembly is presented in this paper. The results show a functioning multiphysics coupling between OpenMC and MOOSE. The coupling utilizes Functional Expansion Tallies to accurately and efficiently transfer pin power distributions tallied in OpenMC to unstructured finite element meshes used in MOOSE. The two dimensional PWR fuel assembly case also demonstrates that for a simplified model the pin-by-pin doppler feedback can be adequately replicated by scaling a representative pin based on pin relative powers.« less

How Monte Carlo heuristics aid to identify the physical processes of drug release kinetics.

PubMed

Lecca, Paola

2018-01-01

We implement a Monte Carlo heuristic algorithm to model drug release from a solid dosage form. We show that with Monte Carlo simulations it is possible to identify and explain the causes of the unsatisfactory predictive power of current drug release models. It is well known that the power-law, the exponential models, as well as those derived from or inspired by them accurately reproduce only the first 60% of the release curve of a drug from a dosage form. In this study, by using Monte Carlo simulation approaches, we show that these models fit quite accurately almost the entire release profile when the release kinetics is not governed by the coexistence of different physico-chemical mechanisms. We show that the accuracy of the traditional models are comparable with those of Monte Carlo heuristics when these heuristics approximate and oversimply the phenomenology of drug release. This observation suggests to develop and use novel Monte Carlo simulation heuristics able to describe the complexity of the release kinetics, and consequently to generate data more similar to those observed in real experiments. Implementing Monte Carlo simulation heuristics of the drug release phenomenology may be much straightforward and efficient than hypothesizing and implementing from scratch complex mathematical models of the physical processes involved in drug release. Identifying and understanding through simulation heuristics what processes of this phenomenology reproduce the observed data and then formalize them in mathematics may allow avoiding time-consuming, trial-error based regression procedures. Three bullet points, highlighting the customization of the procedure. •An efficient heuristics based on Monte Carlo methods for simulating drug release from solid dosage form encodes is presented. It specifies the model of the physical process in a simple but accurate way in the formula of the Monte Carlo Micro Step (MCS) time interval.•Given the experimentally observed curve of drug release, we point out how Monte Carlo heuristics can be integrated in an evolutionary algorithmic approach to infer the mode of MCS best fitting the observed data, and thus the observed release kinetics.•The software implementing the method is written in R language, the free most used language in the bioinformaticians community.