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Numerical Method for Fractional Advection-Diffusion Equation with Heredity

We propose a method of construction of difference schemes for fractional partial differential equations with delay in time. For the fractional equation with two-sided diffusion, fractional transfer in time, and a functional aftereffect, we construct an implicit difference scheme. We use the shifted Grünwald–Letnikov formulas for the approximation of fractional derivatives with respect to spatial variables and the L1-algorithm for the approximation of fractional derivatives in time. Also we use piecewise constant interpolation and extrapolation by extending the discrete prehistory of the model in time. The algorithm is a fractional analog of a purely implicit method; on each time step, it is reduced to the solution of linear algebraic systems. We prove the stability of the method and find its order of convergence.

97 MATHEMATICS AND COMPUTING↗

Digital quantum simulation of non-equilibrium quantum many-body systems

Digital quantum simulation uses the capabilities of quantum computers to determine the dynamics of quantum systems, which are beyond the computability of modern classical computers. A notoriously challenging task in this field is the description of non-equilibrium dynamics in quantum many-body systems. In this study, we used the IBM quantum computers to simulate the non-equilibrium dynamics of few spin and fermionic systems. Our results reveal that with a combination of error mitigation, noise extrapolation and optimized initial state preparation, one can tackle the most important drawbacks of modern quantum devices. The systems we simulate demonstrate the potential for large-scale quantum simulations of light–matter interactions in the near future.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Microstructure, Phase Occurrence, and Corrosion Behavior of As-Solidified and As-Annealed Al-Pd Alloys

In the present work, we studied the microstructure, phase constitution, and corrosion performance of Al{sub 88}Pd{sub 12}, Al{sub 77}Pd{sub 23}, Al{sub 72}Pd{sub 28}, and Al{sub 67}Pd{sub 33} alloys (metal concentrations are given in at.%). The alloys were prepared by repeated arc melting of Al and Pd granules in argon atmosphere. The as-solidified samples were further annealed at 700 °C for 500 h. The microstructure and phase constitution of the as-solidified and as-annealed alloys were studied by scanning electron microscopy, energy-dispersive x-ray spectroscopy, and x-ray diffraction. The alloys were found to consist of (Al), ε{sub n} (~ Al{sub 3}Pd), and δ (Al{sub 3}Pd{sub 2}) in various fractions. The corrosion testing of the alloys was performed in aqueous NaCl (0.6 M) using a standard 3-electrode cell monitored by potentiostat. The corrosion current densities and corrosion potentials were determined by Tafel extrapolation. The corrosion potentials of the alloys were found between − 763 and − 841 mV versus Ag/AgCl. An active alloy dissolution has been observed, and it has been found that (Al) was excavated, whereas Al in ε{sub n} was de-alloyed. The effects of bulk chemical composition, phase occurrence and microstructure on the corrosion behavior are evaluated. The local nobilities of ε{sub n} and δ are discussed. Finally, the conclusions about the alloy’s corrosion resistance in saline solutions are provided.

36 MATERIALS SCIENCE↗

Identification of Post-necking Tensile Stress–Strain Behavior of Steel Sheet: An Experimental Investigation Using Digital Image Correlation Technique

The stress–strain behavior of sheet metal is commonly evaluated by tensile test. However, the true stress–strain curve is restricted up to uniform elongation of the material. Usually, after the uniform elongation of the material the true stress–strain is obtained by extrapolation. The present work demonstrates a procedure to find out the true tensile stress–strain curve of the steel sheet after necking using digital image correlation (DIC) technique. Hill’s normal anisotropic yield criteria and local strains measured by DIC technique are used to correct the local stress and strain states at the diffuse necked area. The proposed procedure is shown to successfully determine the true tensile stress–strain curve of ferritic and dual-phase steel sheets after necking/uniform elongation.

36 MATERIALS SCIENCE↗

Comparison of Different Ion Mobility Setups Using Poly (Ethylene Oxide) PEO Polymers: Drift Tube, TIMS, and T-Wave Comparison of Different Ion Mobility Setups Using Poly (Ethylene Oxide) PEO Polymers: Drift Tube, TIMS, and T-Wave

Over the years, polymer analyses using ion mobility-mass spectrometry (IM-MS) measurements have been performed on different ion mobility spectrometry (IMS) setups. In order to be able to compare literature data taken on different IM(-MS) instruments, ion heating and ion temperature evaluations have already been explored. Nevertheless, extrapolations to other analytes are difficult and thus straightforward same-sample instrument comparisons seem to be the only reliable way to make sure that the different IM(-MS) setups do not greatly change the gas-phase behavior. We used a large range of degrees of polymerization (DP) of poly(ethylene oxide) PEO homopolymers to measure IMS drift times on three different IM-MS setups: a homemade drift tube (DT), a trapped (TIMS), and a traveling wave (T-Wave) IMS setup. The drift time evolutions were followed for increasing polymer DPs (masses) and charge states, and they are found to be comparable and reproducible on the three instruments. .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Does the air pollution model influence the evidence of socio-economic disparities in exposure and susceptibility?

Highlights: • Daily exposure to ozone may vary across air pollution models, considerably. • The exposure model influenced disparity of exposure across socio-economic strata. • The air pollution model does not affect disparity of susceptibility. • Multiple air pollution models should be used to assess socio-economic disparities. Studies assessing socio-economic disparities in air pollution exposure and susceptibility are usually based on a single air pollution model. A time stratified case-crossover study was designed to assess the impact of the type of model on differential exposure and on the differential susceptibility in the relationship between ozone exposure and daily mortality by socio-economic strata (SES) in Montreal. Non-accidental deaths along with deaths from cardiovascular and respiratory causes on the island of Montreal for the period 1991–2002 were included as cases. Daily ozone concentration estimates at partictaipants’ residence were obtained from the five following air pollution models: Average value (AV), Nearest station model (NS), Inverse-distance weighting interpolation (IDW), Land-use regression model with back-extrapolation (LUR-BE) and Bayesian maximum entropy model combined with a land-use regression (BME-LUR). The prevalence of a low household income (< 20,000/year) was used as socio-economic variable, divided into two categories as a proxy for deprivation. Multivariable conditional logistic regressions were used considering 3-day average concentrations. Multiplicative and additive interactions (using Relative Excess Risk due to Interaction) as well as Cochran's tests were calculated and results were compared across the different air pollution models. Heterogeneity of susceptibility and exposure according to socio-economic status (SES) were found. Ratio of exposure across SES groups means ranged from 0.75 [0.74–0.76] to 1.01 [1.00–1.02], respectively for the LUR-BE and the BME-LUR models. Ratio of mortality odds ratios ranged from 1.01 [0.96–1.05] to 1.02 [0.97–1.08], respectively for the IDW and LUR-BE models. Cochran's test of heterogeneity between the air pollution models showed important heterogeneity regarding the differential exposure by SES, but the air pollution model was not found to influence heterogeneity regarding the differential susceptibility. The study showed air pollution models can influence the assessment of disparities in exposure according to SES in Montreal but not that of disparities in susceptibility.

54 ENVIRONMENTAL SCIENCES↗

Treatment Guidelines for Preoperative Radiation Therapy for Retroperitoneal Sarcoma: Preliminary Consensus of an International Expert Panel

Purpose: Evidence for external beam radiation therapy (RT) as part of treatment for retroperitoneal sarcoma (RPS) is limited. Preoperative RT is the subject of a current randomized trial, but the results will not be available for many years. In the meantime, many practitioners use preoperative RT for RPS, and although this approach is used in practice, there are no radiation treatment guidelines. An international expert panel was convened to develop consensus treatment guidelines for preoperative RT for RPS. Methods and Materials: An expert panel of 15 academic radiation oncologists who specialize in the treatment of sarcoma was assembled. A systematic review of reports related to RT for RPS, RT for extremity sarcoma, and RT-related toxicities for organs at risk was performed. Due to the paucity of high-quality published data on the subject of RT for RPS, consensus recommendations were based largely on expert opinion derived from clinical experience and extrapolation of relevant published reports. It is intended that these clinical practice guidelines be updated as pertinent data become available. Results: Treatment guidelines for preoperative RT for RPS are presented. Conclusions: An international panel of radiation oncologists who specialize in sarcoma reached consensus guidelines for preoperative RT for RPS. Many of the recommendations are based on expert opinion because of the absence of higher level evidence and, thus, are best regarded as preliminary. We emphasize that the role of preoperative RT for RPS has not been proven, and we await data from the European Organization for Research and Treatment of Cancer (EORTC) study of preoperative radiotherapy plus surgery versus surgery alone for patients with RPS. Further data are also anticipated pertaining to normal tissue dose constraints, particularly for bowel tolerance. Nonetheless, as we await these data, the guidelines herein can be used to establish treatment uniformity to aid future assessments of efficacy and toxicity.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Accelerating ab initio path integral molecular dynamics with multilevel sampling of potential surface

A multilevel approach to sample the potential energy surface in a path integral formalism is proposed. The purpose is to reduce the required number of ab initio evaluations of energy and forces in ab initio path integral molecular dynamics (AI-PIMD) simulation, without compromising the overall accuracy. To validate the method, the internal energy and free energy of an Einstein crystal are calculated and compared with the analytical solutions. As a preliminary application, we assess the performance of the method in a realistic model—the FCC phase of dense atomic hydrogen, in which the calculated result shows that the acceleration rate is about 3 to 4-fold for a two-level implementation, and can be increased up to 10 times if extrapolation is used. With only 16 beads used for the ab initio potential sampling, this method gives a well converged internal energy. The residual error in pressure is just about 3 GPa, whereas it is about 20 GPa for a plain AI-PIMD calculation with the same number of beads. The vibrational free energy of the FCC phase of dense hydrogen at 300 K is also calculated with an AI-PIMD thermodynamic integration method, which gives a result of about 0.51 eV/proton at a density of r{sub s}=0.912.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Higher-order finite-difference formulation of periodic Orbital-free Density Functional Theory

We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we develop a generalized framework for performing OF-DFT simulations with different variants of the electronic kinetic energy. In particular, we propose a self-consistent field (SCF) type fixed-point method for calculations involving linear-response kinetic energy functionals. In this framework, evaluation of both the electronic ground-state and forces on the nuclei are amenable to computations that scale linearly with the number of atoms. We develop a parallel implementation of this formulation using the finite-difference discretization. We demonstrate that higher-order finite-differences can achieve relatively large convergence rates with respect to mesh-size in both the energies and forces. Additionally, we establish that the fixed-point iteration converges rapidly, and that it can be further accelerated using extrapolation techniques like Anderson's mixing. We validate the accuracy of the results by comparing the energies and forces with plane-wave methods for selected examples, including the vacancy formation energy in Aluminum. Overall, the suitability of the proposed formulation for scalable high performance computing makes it an attractive choice for large-scale OF-DFT calculations consisting of thousands of atoms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Grid-based electronic structure calculations: The tensor decomposition approach

We present a fully grid-based approach for solving Hartree–Fock and all-electron Kohn–Sham equations based on low-rank approximation of three-dimensional electron orbitals. Due to the low-rank structure the total complexity of the algorithm depends linearly with respect to the one-dimensional grid size. Linear complexity allows for the usage of fine grids, e.g. 8192{sup 3} and, thus, cheap extrapolation procedure. We test the proposed approach on closed-shell atoms up to the argon, several molecules and clusters of hydrogen atoms. All tests show systematical convergence with the required accuracy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Bayesian analysis of rare events

In many areas of engineering and science there is an interest in predicting the probability of rare events, in particular in applications related to safety and security. Increasingly, such predictions are made through computer models of physical systems in an uncertainty quantification framework. Additionally, with advances in IT, monitoring and sensor technology, an increasing amount of data on the performance of the systems is collected. This data can be used to reduce uncertainty, improve the probability estimates and consequently enhance the management of rare events and associated risks. Bayesian analysis is the ideal method to include the data into the probabilistic model. It ensures a consistent probabilistic treatment of uncertainty, which is central in the prediction of rare events, where extrapolation from the domain of observation is common. We present a framework for performing Bayesian updating of rare event probabilities, termed BUS. It is based on a reinterpretation of the classical rejection-sampling approach to Bayesian analysis, which enables the use of established methods for estimating probabilities of rare events. By drawing upon these methods, the framework makes use of their computational efficiency. These methods include the First-Order Reliability Method (FORM), tailored importance sampling (IS) methods and Subset Simulation (SuS). In this contribution, we briefly review these methods in the context of the BUS framework and investigate their applicability to Bayesian analysis of rare events in different settings. We find that, for some applications, FORM can be highly efficient and is surprisingly accurate, enabling Bayesian analysis of rare events with just a few model evaluations. In a general setting, BUS implemented through IS and SuS is more robust and flexible.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A finite element approach to self-consistent field theory calculations of multiblock polymers

Self-consistent field theory (SCFT) has proven to be a powerful tool for modeling equilibrium microstructures of soft materials, particularly for multiblock polymers. A very successful approach to numerically solving the SCFT set of equations is based on using a spectral approach. While widely successful, this approach has limitations especially in the context of current technologically relevant applications. These limitations include non-trivial approaches for modeling complex geometries, difficulties in extending to non-periodic domains, as well as non-trivial extensions for spatial adaptivity. As a viable alternative to spectral schemes, we develop a finite element formulation of the SCFT paradigm for calculating equilibrium polymer morphologies. We discuss the formulation and address implementation challenges that ensure accuracy and efficiency. We explore higher order chain contour steppers that are efficiently implemented with Richardson Extrapolation. This approach is highly scalable and suitable for systems with arbitrary shapes. We show spatial and temporal convergence and illustrate scaling on up to 2048 cores. Finally, we illustrate confinement effects for selected complex geometries. This has implications for materials design for nanoscale applications where dimensions are such that equilibrium morphologies dramatically differ from the bulk phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Evaluation of a rapid, generic human gestational dose model

Chemical risk assessment considers potentially susceptible populations including pregnant women and developing fetuses. Humans encounter thousands of chemicals in their environments, few of which have been fully characterized. Toxicokinetic (TK) information is needed to relate chemical exposure to potentially bioactive tissue concentrations. Observational data describing human gestational exposures are unavailable for most chemicals, but physiologically based TK (PBTK) models estimate such exposures. Development of chemical-specific PBTK models requires considerable time and resources. As an alternative, generic PBTK approaches describe a standardized physiology and characterize chemicals with a set of standard physical and TK descriptors – primarily plasma protein binding and hepatic clearance. Here we report and evaluate a generic PBTK model of a human mother and developing fetus. We used a published set of formulas describing the major anatomical and physiological changes that occur during pregnancy to augment the High-Throughput Toxicokinetics (httk) software package. We simulated the ratio of concentrations in maternal and fetal plasma and compared to literature in vivo measurements. We evaluated the model with literature in vivo time-course measurements of maternal plasma concentrations in pregnant and non-pregnant women. Finally, we prioritized chemicals measured in maternal serum based on predicted fetal brain concentrations. This new model can be used for TK simulations of 859 chemicals with existing human-specific in vitro TK data as well as any new chemicals for which such data become available. Furthermore, this gestational model may allow for in vitro to in vivo extrapolation of point of departure doses relevant to reproductive and developmental toxicity.

60 APPLIED LIFE SCIENCES↗

Comparing smoothing techniques for extracting MOSFET threshold voltage

Measurement noise acts as a barrier to the accurate calculation of threshold voltage by derivative-based extraction methods. We examined several smoothing techniques and their effects on measurement noise in threshold voltage extracted by the linear extrapolation method and the g m /I d method. We applied these techniques on a set of SiC power MOSFET devices before and after they had undergone accelerated thermal testing. The smoothing methods examined are least-squares polynomial fitting, low-pass filtering using Butterworth and Chebyshev fillers, and differential smoothing. These methods are compared by their shift in threshold voltage compared to unsmoothed data and their standard deviation among the measurements of each device. All methods performed poorly at smoothing when extracting via the g m /I d due to the large amounts of high-magnitude subthreshold noise, mostly tending to extract threshold voltages far below the expected value. Differential smoothing provided results closest to the expected value with an absolute shift of 1.2 V on average. The smoothing methods performed better with the LE method. On a failed device, all smoothing methods except polynomial smoothing preserved the large threshold voltage anomaly for four out of five measurements. These results show that choice of smoothing method, if used must be evaluated based on the device and extraction method.

42 ENGINEERING↗

An evaluation of in vivo models for toxicokinetics of hexavalent chromium in the stomach

Hexavalent chromium (Cr6) is a drinking water contaminant that has been detected in most of the water systems throughout the United States. In 2-year drinking water bioassays, the National Toxicology Program (NTP) found clear evidence of carcinogenic activity in male and female rats and mice. Because reduction of Cr6 to trivalent chromium (Cr3) is an important detoxifying step in the gastrointestinal (GI) tract prior to systemic absorption, models have been developed to estimate the extent of reduction in humans and animals. The objective of this work was to use a revised model of ex vivo Cr6 reduction kinetics in gastric juice to analyze the potential reduction kinetics under in vivo conditions for mice, rats and humans. A published physiologically-based pharmacokinetic (PBPK) model was adapted to incorporate the new reduction model. This paper focuses on the toxicokinetics of Cr6 in the stomach compartment, where most of the extracellular Cr6 reduction is believed to occur in humans. Within the range of doses administered by the NTP bioassays, neither the original nor revised models predict saturation of stomach reducing capacity to occur in vivo if applying default parameters. However, both models still indicate that mice exhibit the lowest extent of reduction in the stomach, meaning that a higher percentage of the Cr6 dose may escape stomach reduction in that species. Similarly, both models predict that humans exhibit the highest extent of reduction at low doses. - Highlights: • We outline a new in vivo model for hexavalent chromium reduction in the stomach. • We examine in vivo reduction for mice, rats, and humans under varying conditions. • Species differences in toxicokinetics may explain susceptibility. • We show that a simplified stomach reduction model is adequate for extrapolation. • Internal dose uncertainties still exist.

60 APPLIED LIFE SCIENCES↗

Translating dosimetry of Dibenzo[ def,p ]chrysene (DBC) and metabolites across dose and species using physiologically based pharmacokinetic (PBPK) modeling

We report that Dibenzo[def,p]chrysene (DBC) is an environmental polycyclic aromatic hydrocarbon (PAH) that causes tumors in mice and has been classified as a probable human carcinogen by the International Agency for Research on Cancer. Animal toxicity studies often utilize higher doses than are found in relevant human exposures. Additionally, like many PAHs, DBC requires metabolic bioactivation to form the ultimate toxicant, and species differences in DBC and DBC metabolite metabolism have been observed. To understand the implications of dose and species differences, a physiologically based pharmacokinetic model (PBPK) for DBC and major metabolites was developed in mice and humans. Metabolism parameters used in the model were obtained from experimental in vitro metabolism assays using mice and human hepatic microsomes. PBPK model simulations were evaluated against mice dosed with 15 mg/kg DBC by oral gavage and human volunteers orally microdosed with 29 ng of DBC. DBC and its primary metabolite DBC-11,12-diol were measured in blood of mice and humans, while in urine, the majority of DBC metabolites were obeserved as conjugated DBC-11,12-diol, conjugated DBC tetrols, and unconjugated DBC tetrols. The PBPK model was able to predict the time course concentrations of DBC, DBC-11,12-diol, and other DBC metabolites in blood and urine of human volunteers and mice with reasonable accuracy. Agreement between model simulations and measured pharmacokinetic data in mice and human studies demonstrate the success and versatility of our model for interspecies extrapolation and applicability for different doses. Furthermore, our simulations show that internal dose metrics used for risk assessment do not necessarily scale allometrically, and that PBPK modeling provides a reliable approach to appropriately account for interspecies differences in metabolism and physiology.

59 BASIC BIOLOGICAL SCIENCES↗

Towards numerically accurate many-body perturbation theory: Short-range correlation effects

The example of the uniform electron gas is used for showing that the short-range electron correlation is difficult to handle numerically, while it noticeably contributes to the self-energy. Nonetheless, in condensed-matter applications studied with advanced methods, such as the GW and random-phase approximations, it is common to neglect contributions due to high-momentum (large q) transfers. Then, the short-range correlation is poorly described, which leads to inaccurate correlation energies and quasiparticle spectra. To circumvent this problem, an accurate extrapolation scheme is proposed. It is based on an analytical derivation for the uniform electron gas presented in this paper, and it provides an explanation why accurate GW quasiparticle spectra are easy to obtain for some compounds and very difficult for others.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Neutrinos from charm production in the atmosphere

Atmospheric neutrinos are produced in interactions of cosmic rays with Earth's atmosphere. At very high energy, the contribution from semi-leptonic decays of charmed hadrons, known as the prompt neutrino flux, dominates over the conventional flux from pion and kaon decays. This is due to the very short lifetime of the charmed hadrons, which therefore do not lose energy before they decay. The calculation of this process is difficult because the Bjorken-x at which the parton distribution functions are evaluated is very small. This is a region where QCD is not well understood, and large logarithms must be resummed. Available parton distribution functions are not known at such small x and extrapolations must be made. Theoretically, the fast rise of the structure functions for small x ultimately leads to parton saturation. This contribution describes the 'ERS' [1] calculation of the prompt neutrino flux, which includes parton saturation effects in the QCD production cross section of charm quarks. The ERS flux calculation is used by e.g. the IceCube collaboration as a standard benchmark background. We are now updating this calculation to take into account the recent LHC data on the charm cross section, as well as recent theoretical developments in QCD. Some of the issues involved in this calculation are described.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗