Multifidelity Monte Carlo estimation for large-scale uncertainty propagation

One important task of uncertainty quantification is propagating input uncertainties through a system of interest to quantify the uncertainties’ effects on the system outputs; however, numerical methods for uncertainty propagation are often based on Monte Carlo estimation, which can require large numbers of numerical simulations of the numerical model describing the system response to obtain estimates with acceptable accuracies. Thus, if the model is computationally expensive to evaluate, then Monte-Carlo-based uncertainty propagation methods can quickly become computationally intractable. We demonstrate that multifidelity methods can significantly speedup uncertainty propagation by leveraging low-cost low-fidelity models and establish accuracy guarantees by using occasional recourse to the expensive high-fidelity model. We focus on the multifidelity Monte Carlo method, which is a multifidelity approach that optimally distributes work among the models such that the mean-squared error of the multifidelity estimator is minimized for a given computational budget. The multifidelity Monte Carlo method is applicable to general types of low-fidelity models, including projection-based reduced models, data-fit surrogates, response surfaces, and simplified-physics models. We apply the multifidelity Monte Carlo method to a coupled aero-structural analysis of a wing and a flutter problem with a high-aspect-ratio wing. The low-fidelity models are data-fit surrogate models derived with standard procedures that are built in common software environments such as Matlab and numpy/scipy. Our results demonstrate speedups of orders of magnitude compared to using the high-fidelity model alone.United States. Air Force. Office of Scientific Research. Multidisciplinary University Research Initiative (Award FA9550-15-1-0038

Modeling of Transitional Channel Flow Using Balanced Proper Orthogonal Decomposition

We study reduced-order models of three-dimensional perturbations in linearized channel flow using balanced proper orthogonal decomposition (BPOD). The models are obtained from three-dimensional simulations in physical space as opposed to the traditional single-wavenumber approach, and are therefore better able to capture the effects of localized disturbances or localized actuators. In order to assess the performance of the models, we consider the impulse response and frequency response, and variation of the Reynolds number as a model parameter. We show that the BPOD procedure yields models that capture the transient growth well at a low order, whereas standard POD does not capture the growth unless a considerably larger number of modes is included, and even then can be inaccurate. In the case of a localized actuator, we show that POD modes which are not energetically significant can be very important for capturing the energy growth. In addition, a comparison of the subspaces resulting from the two methods suggests that the use of a non-orthogonal projection with adjoint modes is most likely the main reason for the superior performance of BPOD. We also demonstrate that for single-wavenumber perturbations, low-order BPOD models reproduce the dominant eigenvalues of the full system better than POD models of the same order. These features indicate that the simple, yet accurate BPOD models are a good candidate for developing model-based controllers for channel flow.Comment: 35 pages, 20 figure

Kinetic analysis of copper(I)/feringa-phosphoramidite catalysed AlEt3 1,4-addition to cyclohex-2-en-1-one

ReactIR studies of mixtures of AlEt3 (A) and cyclohex-2-en-1-one (CX) in Et2O indicate immediate formation of the Lewis acid-base complex (CX.A) at -40 oC (K = 12.0 M-1, ΔGo react -1.1 kcal mol-1). Copper(I) catalysts, derived from pre-catalytic Cu(OAc)2 (up to 5 mol- %) and (R,S,S)-P(binaphtholate){N(CHMePh)2} [Feringa’s ligand (L), up to 5 mol-%] convert CX.A (0.04-0.3 M) into its 1,4-addition product enolate (E) within 2000 sec at -40 oC. Kinetic studies (ReactIR and chiral GC) of CX.A, CX and (R)-3-ethylcyclohexanone (P, the H+ quench product of enolate E) show that the true catalyst is formed in the first 300 sec and this subsequently provides P in 82% ee. This true catalyst converts CX.A to E with a rate law [Cu]1.5[L]0.66[CX.A]1 when [L]/[Cu] ≤ 3.5. Above this ligand ratio inhibition by added ligand with order [L]-2.5 is observed. A rate determining step (rds) of Cu3L2(CX.A)2 stoichiometry is shown to be most consistent with the rate law. The presence of the enolate in the active catalyst (Graphical Abstract) best accounts for the reaction’s induction period and molecularity as [E] ≡ [CX.A]. Catalysis proceeds through a ‘shuttling mechanism’ between two C2 symmetry related ground state intermediates. Each turnover consumes one equivalent of CX.A, expels one molecule of E and forms the new Cu-Et bond needed for the next cycle (Graphic Abstract). The observed ligand (L) inhibition and a non-linear ligand Lee effect on the ee of P are all well simulated by the kinetic model. DFT studies [ωB97X-D/SRSC] support coordination of CX.A to the groundstate Cu-trimer and its rapid conversion to E

Antibiotic prescription patterns for acute diarrhea in a hospital in Shanghai in 2016: a cross-sectional study

Background: Unnecessary antibiotic use increases the risk for antibiotic resistance. The rates of antibiotic use for upper respiratory infections are high in hospitals in China. Although most guidelines advise against the use of antibiotics for acute diarrhea, little is known about antibiotic use practices for acute diarrhea in China. Methods: A retrospective prescription review from a Shanghai hospital outpatient electronic health records system was conducted from 1 January 2016 to 30 December 2016. Records were included for adult patients. The microbial resistance seasonal data in 2016 were extracted. Chi-squared and multivariable logistic regression and adjusted odd ratio (aOR) were used to assess the relationships between demographic characteristics and antibiotic prescribing. Results: In total, there were 16,565 prescriptions, 16,060 prescriptions were included in the final analysis after excluding the follow up visits. There were 12,131 (76%) prescriptions with antibiotics prescribed. 5505 (45%) of the antibiotics prescribed were injectable. Of the antibiotics prescribed, levofloxacin was the most frequent (85%), followed by various cephalosporins (14%). Of the cephalosporin prescriptions, 3rd generation products were the most common (97%). Treatment with oral rehydration salts (ORS) was prescribed 34 (0.2%) times, probiotics were prescribed 3414 (21%) times and smectite was prescribed 2209 (14%) times. Multivariable regression analysis showed that those more likely to receive antibiotics were age 31-50 aOR 1.3 (1.1-1.4), p<0.001, evaluated in the late evening (11pm to 7am) aOR 2.6 (2.2-2.9) p<0.001, in the early evening (6pm-11pm) aOR 2.0 (1.8-2.2) p<0.001, in the summer (June-August) aOR 1.7 (1.5-1.9) p<0.001. At the same time, the Gram positive and Gram negative resistance rates to levofloxacin exceeded 40%, including 50% of E. coliisolates. Conclusion: High rates of antibiotic use were observed for acute diarrhea in this hospital. Given the inappropriateness of antibiotics for acute diarrhea and the nonsensical high rates of of intravenous levofloxacin use and the concurrent high rates of the levofloxacin resistance, a more effective antibiotic stewardship program is needed to improve patient outcomes, reduce costs, reinforce policy and address the underlying causes of antibiotic abuse.published_or_final_versio

Decrease in hyperosmotic stress-induced corneal epithelial cell apoptosis by L-carnitine

Purpose: To characterize the osmoprotective properties of L-carnitine on human corneal epithelial cell volume and apoptosis during hyperosmotic stress. Methods: Human corneal limbal epithelial (HCLE) cells were exposed to culture medium at 300 mOsm (isotonic) or 500 mOsm (hyperosmotic) with or without L-carnitine (10 mM). Induction of apoptosis was detected by quantifying the proteolytic activity of caspase-8, caspase-9, and caspase-3/7 using caspase activity assays, the expression of tumor necrosis factor (TNF)-α with enzyme-linked immunosorbent assay, and annexin V/propidium iodide staining of HCLE cells evaluated with confocal microscopy and flow cytometry. Cell volume changes in response to hyperosmotic stress were analyzed using flow cytometry. Results: After the HCLE cells were exposed to hyperosmotic medium (500 mOsm), the percentage of shrunken cells and damaged/dead cells (stained positively for annexin V and/or propidium iodide) was six- and three-fold, respectively, higher than that under isotonic conditions (300 mOsm). This was paralleled by an increase in TNF-α concentration in media and caspase-8, -9, and -3/7 activities (six-, four-, ten-, and twelve-fold, respectively; all showing p\u3c0.001). Addi­tion of L-carnitine during hyperosmotic stress partly restored cell volume and significantly reduced the concentration of TNF-α released (p=0.005) and caspase-9 activity (p=0.0125). Addition of L-carnitine reduced the percentage of hyperosmolarity-induced damaged/dead cells to levels observed under isotonic conditions

Ectopic cardiovascular fat in middle-aged men: effects of race/ethnicity, overall and central adiposity. The ERA JUMP study.

Background/objectivesHigher volumes of ectopic cardiovascular fat (ECF) are associated with greater risk of coronary heart disease (CHD). Identifying factors that are associated with ECF volumes may lead to new preventive efforts to reduce risk of CHD. Significant racial/ethnic differences exist for overall and central adiposity measures, which are known to be associated with ECF volumes. Whether racial/ethnic differences also exist for ECF volumes and their associations with these adiposity measures remain unclear.Subjects/methodsBody mass index (BMI), computerized tomography-measured ECF volumes (epicardial, pericardial and their summation) and visceral adipose tissue (VAT) were examined in a community-based sample of 1199 middle-aged men (24.2% Caucasians, 7.0% African-Americans, 23.6% Japanese-Americans, 22.0% Japanese, 23.2% Koreans).ResultsSignificant racial/ethnic differences existed in ECF volumes and their relationships with BMI and VAT. ECF volumes were the highest among Japanese-Americans and the lowest among African-Americans. The associations of BMI and VAT with ECF differed by racial/ethnic groups. Compared with Caucasians, for each 1-unit increase in BMI, African-Americans had lower, whereas Koreans had higher increases in ECF volumes (P-values&lt;0.05 for both). Meanwhile, compared with Caucasians, for each 1-unit increase in log-transformed VAT, African-Americans, Japanese-Americans and Japanese had similar increases, whereas Koreans had a lower increase in ECF volumes (P-value&lt;0.05).ConclusionsRacial/ethnic groups differed in their propensity to accumulate ECF at increasing level of overall and central adiposity. Future studies should evaluate whether reducing central adiposity or overall weight will decrease ECF volumes more in certain racial/ethnic groups. Evaluating these questions might help in designing race-specific prevention strategy of CHD risk associated with higher ECF

Doublet structures in quantum well absorption spectra due to Fano-related interference

In this theoretical investigation we predict an unusual interaction between a discrete state and a continuum of states, which is closely related to the case of Fano-interference. It occurs in a GaAs/AlxGa1-xAs quantum well between the lowest light-hole exciton and the continuum of the second heavy-hole exciton. Unlike the typical case for Fano-resonance, the discrete state here is outside the continuum; we use uniaxial stress to tune its position with respect to the onset of the continuum. State-of-the art calculations of absorption spectra show that as the discrete state approaches the continuum, a doublet structure forms which reveals anticrossing behaviour. The minimum separation energy of the anticrossing depends characteristically on the well width and is unusually large for narrow wells. This offers striking evidence for the strong underlying valence-band mixing. Moreover, it proves that previous explanations of similar doublets in experimental data, employing simple two-state models, are incomplete.Comment: 21 pages, 5 figures and 5 equations. Accepted for publication in Physical Review

A non-linear observer for unsteady three-dimensional flows

A method is proposed to estimate the velocity field of an unsteady flow using a limited number of flow measurements. The method is based on a non-linear low-dimensional model of the flow and on expanding the velocity field in terms of empirical basis functions. The main idea is to impose that the coefficients of the modal expansion of the velocity field give the best approximation to the available measurements and that at the same time they satisfy as close as possible the non-linear low-order model. The practical use may range from feedback flow control to monitoring of the flow in non-accessible regions. The proposed technique is applied to the flow around a confined square cylinder, both in two- and three-dimensional laminar flow regimes. Comparisons are provided. with existing linear and non-linear estimation techniques

Research and Education in Computational Science and Engineering

Over the past two decades the field of computational science and engineering (CSE) has penetrated both basic and applied research in academia, industry, and laboratories to advance discovery, optimize systems, support decision-makers, and educate the scientific and engineering workforce. Informed by centuries of theory and experiment, CSE performs computational experiments to answer questions that neither theory nor experiment alone is equipped to answer. CSE provides scientists and engineers of all persuasions with algorithmic inventions and software systems that transcend disciplines and scales. Carried on a wave of digital technology, CSE brings the power of parallelism to bear on troves of data. Mathematics-based advanced computing has become a prevalent means of discovery and innovation in essentially all areas of science, engineering, technology, and society; and the CSE community is at the core of this transformation. However, a combination of disruptive developments---including the architectural complexity of extreme-scale computing, the data revolution that engulfs the planet, and the specialization required to follow the applications to new frontiers---is redefining the scope and reach of the CSE endeavor. This report describes the rapid expansion of CSE and the challenges to sustaining its bold advances. The report also presents strategies and directions for CSE research and education for the next decade.Comment: Major revision, to appear in SIAM Revie