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At least 307 records · Page 17

An Analysis of Risk and Function Information in Early Stage Design

The concept of function offers a high potential for thinking and reasoning about designs as well as providing a common thread for relating together other design information. This paper focuses specifically on the relation between function and risk by examining how this information is addressed for a design team conducting early stage design for space missions. Risk information is decomposed into a set of key attributes which are then used to scrutinize the risk information using three approaches from the pragmatics sub-field of linguistics: i) Gricean, ii) Relevance Theory, and Functional Analysis. Results of this linguistics-based approach descriptively account for the context of designer communication with respect to function and risk, and offer prescriptive guidelines for improving designer communication.

Barrientos, Francesca↗

Density functional theory analysis of the impact of steric interaction on the function of switchable polarity solvents

Here, a density functional theory (DFT) analysis has been performed to explore the impact of steric interactions on the function of switchable polarity solvents (SPS) and their implications on a quantitative structure-activity relationship (QSAR) model previously proposed for SPS. An x-ray crystal structure of the N,N-dimethylcyclohexylammonium bicarbonate (Hdmcha) salt has been solved as an asymmetric unit containing two cation/anion pairs, with a hydrogen bonding interaction observed between the bicarbonate anions, as well as between the cation and anion in each pair. DFT calculations provide an optimized structure of Hdmcha that closely resembles experimental data and reproduces the cation/anion interaction with the inclusion of a dielectric field. Relaxed potential energy surface (PES) scans have been performed on Hdmcha-based computational model compounds, differing in the size of functional group bonded to the nitrogen center, to assess the steric impact of the group on the relative energy and structural properties of the compound. Results suggest that both the length and amount of branching associated with the substituent impact the energetic limitations on rotation of the group along the N-R bond and NC-R bond, and disrupt the energy minimized position of the hydrogen bonded bicarbonate group. The largest interaction resulted from functional groups that featured five bonds between the ammonium proton and a proton on a functional group with the freedom of rotation to form a pseudo-six membered ring which included both protons.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Covariate Dependent Sparse Functional Data Analysis

This study proposes a method to incorporate covariate information into sparse functional data analysis. The method aims at cases where each subject has a limited number of longitudinal measurements and is associated with static covariates. This research is motivated by several use cases in practice. One representative example is void swelling, a nuclear-specific material degradation mechanism. Void swelling is affected by many covariates, including alloy composition and irradiation type. How to accurately model the complicated joint effects of such covariates on the swelling process is the key to mitigating the effect of swelling and ensuring safe operation. Unlike most of the existing methods, the proposed method can handle high-dimensional covariates with the informative covariate identification procedure and sparse and irregularly spaced measurements, that is, does not require complete or dense observations. The main innovation of the proposed method is that we model the variation coming from covariates and the variation left conditioned on covariates, such that the functional principal component analysis and Gaussian process can be conducted in a unified manner. Further, we also propose a systematic approach to identify important covariates in the hypothesis testing context. The methodology is demonstrated on applications in nuclear engineering and healthcare and simulation studies.

42 ENGINEERING↗

Competitive effects of glucan’s main hydrolysates on biochar formation: A combined experiment and density functional theory analysis

We report the complexity of polysaccharide hydrothermal products increases the difficulty of exploring the formation of biochar, limiting the development of biochar. This work clarifies the completive effects of glucan’s main hydrolysates on biochar formation from three aspects: experimental, thermodynamic, and kinetic. The products distribution illustrates that 5-HMF, FA, and LA are mainly involved in the formation of biochar. Biochar mainly includes furan ring, ether group, and ester group by the analysis of magic-angle-spinning nuclear magnetic resonance, X-ray photoelectron spectroscopy, and elemental analysis. Combined experiments and density functional theory analysis, the etherification reaction of 5-HMF itself is most likely to occur and is key to form biochar, followed by the esterification of FA with 5-HMF, and then the etherification of 5-HMF and LA. The further verified experiments also manifest these results. This work will develop a foundation for exploring the complex formation mechanism of cellulose-based biochar.

59 BASIC BIOLOGICAL SCIENCES↗

Functional Allocation Approach for Separation Assurance for Remotely Piloted Aircraft

A functional analysis framework is employed with the objective of exploring the separation assurance function for the remotely piloted aircraft system. The architecture of the remotely piloted aircraft system—highlighting several of the component systems and the functions resident onboard the remotely piloted aircraft and in the ground control station—is described to provide the context for understanding the complexity of the said system for a detailed functional analysis. The interactions between the agents of the separation assurance function belonging to the air traffic service provider, remotely piloted aircraft system operator and remotely piloted aircraft are described. Separation assurance by air traffic control, remain well clear by the remotely piloted aircraft system and collision avoidance onboard the remotely piloted aircraft are briefly discussed. The functional analysis framework is illustrated by relating the agents to the actions of (a) acquiring the surveillance information, (b) checking for conflicts, (c) creating the solutions for resolving conflicts and (d) implementing the conflict resolution solutions. This example is offered as a template by which a more detailed functional analysis of this and other functions could be developed. The architecture of the remotely piloted aircraft system is described to aid this process.

functional analysis↗

Functional Allocation Approach for Separation Assurance for Remotely Piloted Aircraft

A functional analysis framework is employed with the objective of exploring the separation assurance function for the remotely piloted aircraft system. The architecture of the remotely piloted aircraft system—highlighting several of the component systems and the functions resident onboard the remotely piloted aircraft and in the ground control station—is described to provide the context for understanding the complexity of the said system for a detailed functional analysis. The interactions between the agents of the separation assurance function belonging to the air traffic service provider, remotely piloted aircraft system operator and remotely piloted aircraft are described. Separation assurance by air traffic control, remain well clear by the remotely piloted aircraft system and collision avoidance onboard the remotely piloted aircraft are briefly discussed. The functional analysis framework is illustrated by relating the agents to the actions of (a) acquiring the surveillance information, (b) checking for conflicts, (c) creating the solutions for resolving conflicts and (d) implementing the conflict resolution solutions. This example is offered as a template by which a more detailed functional analysis of this and other functions could be developed. The architecture of the remotely piloted aircraft system is described to aid this process.

Functional analysis↗

Software-Based Challenges of Developing the Future Distribution Grid

The software that the utility industry currently uses may be insufficient to analyze the distribution grid as it rapidly modernizes to include active resources such as distributed generation, switch and voltage control, automation, and increasingly complex loads. Although planners and operators have traditionally viewed the distribution grid as a passive load, utilities and consultants increasingly need enhanced analysis that incorporates active distribution grid loads in order to ensure grid reliability. Numerous commercial and open-source tools are available for analyzing distribution grid systems. These tools vary in complexity from providing basic load-flow and capacity analysis under steady-state conditions to time-series analysis and even geographical representations of dynamic and transient events. The need for each type of analysis is not well understood in the industry, nor are the reasons that distribution analysis requires different techniques and tools both from those now available and from those used for transmission analysis. In addition, there is limited understanding of basic capability of the tools and how they should be practically applied to the evolving distribution system. The study reviews the features and state of the art capability of current tools, including usability and visualization, basic analysis functionality, advanced analysis including inverters, and renewable generation and load modeling. We also discuss the need for each type of distribution grid system analysis. In addition to reviewing basic functionality current models, we discuss dynamics and transient simulation in detail and draw conclusions about existing software?s ability to address the needs of the future distribution grid as well as the barriers to modernization of the distribution grid that are posed by the current state of software and model development. Among our conclusions are that accuracy, data transfer, and data processing abilities are key to future distribution grid modeling, and measured data sources are a key missing element . Modeling tools need to be calibrated based on measured grid data to validate their output in varied conditions such as high renewables penetration and rapidly changing topology. In addition, establishing a standardized data modeling format would enable users to transfer data among tools to take advantage of different analysis features. ?

99 GENERAL AND MISCELLANEOUS↗

Analysis of Electric Vehicle Charging Behavior Patterns with Function Principal Component Analysis Approach

This manuscript focused on analyzing electric vehicles’ (EV) charging behavior patterns with a functional data analysis (FDA) approach, with the goal of providing theoretical support to the EV infrastructure planning and regulation, as well as the power grid load management. 5-year real-world charging log data from a total of 455 charging stations in Kansas City, Missouri, was used. The focuses were placed on analyzing the daily usage occupancy variability, daily energy consumption variability, and station-level usage variability. Compared with the traditional discrete-based analysis models, the proposed FDA modeling approach had unique advantages in preserving the smooth function behavior of the data, bringing more flexibility in the modeling process with little required assumptions or background knowledge on independent variables, as well as the capability of handling time series data with different lengths or sizes. In addition to the patterns revealed in the EV charging station’s occupancy and energy consumption, the differences between EV driver’s charging time and parking time were analyzed and called for the needs for parking regulation and enforcement. The different usage patterns observed at charging stations located on different land-use types were also analyzed.

Engineering↗

Functional Data Analysis in NTCP Modeling: A New Method to Explore the Radiation Dose-Volume Effects

Purpose/Objective(s): To describe a novel method to explore radiation dose-volume effects. Functional data analysis is used to investigate the information contained in differential dose-volume histograms. The method is applied to the normal tissue complication probability modeling of rectal bleeding (RB) for patients irradiated in the prostatic bed by 3-dimensional conformal radiation therapy. Methods and Materials: Kernel density estimation was used to estimate the individual probability density functions from each of the 141 rectum differential dose-volume histograms. Functional principal component analysis was performed on the estimated probability density functions to explore the variation modes in the dose distribution. The functional principal components were then tested for association with RB using logistic regression adapted to functional covariates (FLR). For comparison, 3 other normal tissue complication probability models were considered: the Lyman-Kutcher-Burman model, logistic model based on standard dosimetric parameters (LM), and logistic model based on multivariate principal component analysis (PCA). Results: The incidence rate of grade ≥2 RB was 14%. V{sub 65Gy} was the most predictive factor for the LM (P=.058). The best fit for the Lyman-Kutcher-Burman model was obtained with n=0.12, m = 0.17, and TD50 = 72.6 Gy. In PCA and FLR, the components that describe the interdependence between the relative volumes exposed at intermediate and high doses were the most correlated to the complication. The FLR parameter function leads to a better understanding of the volume effect by including the treatment specificity in the delivered mechanistic information. For RB grade ≥2, patients with advanced age are significantly at risk (odds ratio, 1.123; 95% confidence interval, 1.03-1.22), and the fits of the LM, PCA, and functional principal component analysis models are significantly improved by including this clinical factor. Conclusion: Functional data analysis provides an attractive method for flexibly estimating the dose-volume effect for normal tissues in external radiation therapy.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Structural analysis and functional evaluation of the disordered ß–hexosyltransferase region from Hamamotoa (Sporobolomyces) singularis

Hamamotoa (Sporobolomyces) singularis codes for an industrially important membrane bound ß-hexosyltransferase (BHT), (BglA, UniprotKB: Q564N5) that has applications in the production of natural fibers such as galacto-oligosaccharides (GOS) and natural sugars found in human milk. When heterologously expressed by Komagataella phaffii GS115, BHT is found both membrane bound and soluble secreted into the culture medium. In silico structural predictions and crystal structures support a glycosylated homodimeric enzyme and the presence of an intrinsically disordered region (IDR) with membrane binding potential within its novel N-terminal region (1–110 amino acids). Additional in silico analysis showed that the IDR may not be essential for stable homodimerization. Thus, we performed progressive deletion analyses targeting segments within the suspected disordered region, to determine the N-terminal disorder region’s impact on the ratio of membrane-bound to secreted soluble enzyme and its contribution to enzyme activity. The ratio of the soluble secreted to membrane-bound enzyme shifted from 40% to 53% after the disordered N-terminal region was completely removed, while the specific activity was unaffected. Furthermore, functional analysis of each glycosylation site found within the C-terminal domain revealed reduced total secreted protein activity by 58%–97% in both the presence and absence of the IDR, indicating that glycosylation at all four locations is required by the host for the secretion of active enzyme and independent of the removed disordered N-terminal region. Overall, the data provides evidence that the disordered region only partially influences the secretion and membrane localization of BHT.

59 BASIC BIOLOGICAL SCIENCES↗

Subsonic Kernel-Function Flutter Analysis of a Highly Tapered Tail Surface and Comparison with Experimental Results

A flutter analysis employing the kernel function for three-dimensional, subsonic, compressible flow is applied to a flutter-tested tail surface which has an aspect ratio of 3.5, a taper ratio of 0.15, and a leading-edge sweep of 30 deg. Theoretical and experimental results are compared at Mach numbers from 0.75 to 0.98. Good agreement between theoretical and experimental flutter dynamic pressures and frequencies is achieved at Mach numbers to 0.92. At Mach numbers from 0.92 to 0.98, however, a second solution to the flutter determinant results in a spurious theoretical flutter boundary which is at a much lower dynamic pressure and at a much higher frequency than the experimental boundary.

Walberg, Gerald D.↗

Functional Data Analysis Applied to Modeling of Severe Acute Mucositis and Dysphagia Resulting From Head and Neck Radiation Therapy

Purpose: Current normal tissue complication probability modeling using logistic regression suffers from bias and high uncertainty in the presence of highly correlated radiation therapy (RT) dose data. This hinders robust estimates of dose-response associations and, hence, optimal normal tissue–sparing strategies from being elucidated. Using functional data analysis (FDA) to reduce the dimensionality of the dose data could overcome this limitation. Methods and Materials: FDA was applied to modeling of severe acute mucositis and dysphagia resulting from head and neck RT. Functional partial least squares regression (FPLS) and functional principal component analysis were used for dimensionality reduction of the dose-volume histogram data. The reduced dose data were input into functional logistic regression models (functional partial least squares–logistic regression [FPLS-LR] and functional principal component–logistic regression [FPC-LR]) along with clinical data. This approach was compared with penalized logistic regression (PLR) in terms of predictive performance and the significance of treatment covariate–response associations, assessed using bootstrapping. Results: The area under the receiver operating characteristic curve for the PLR, FPC-LR, and FPLS-LR models was 0.65, 0.69, and 0.67, respectively, for mucositis (internal validation) and 0.81, 0.83, and 0.83, respectively, for dysphagia (external validation). The calibration slopes/intercepts for the PLR, FPC-LR, and FPLS-LR models were 1.6/−0.67, 0.45/0.47, and 0.40/0.49, respectively, for mucositis (internal validation) and 2.5/−0.96, 0.79/−0.04, and 0.79/0.00, respectively, for dysphagia (external validation). The bootstrapped odds ratios indicated significant associations between RT dose and severe toxicity in the mucositis and dysphagia FDA models. Cisplatin was significantly associated with severe dysphagia in the FDA models. None of the covariates was significantly associated with severe toxicity in the PLR models. Dose levels greater than approximately 1.0 Gy/fraction were most strongly associated with severe acute mucositis and dysphagia in the FDA models. Conclusions: FPLS and functional principal component analysis marginally improved predictive performance compared with PLR and provided robust dose-response associations. FDA is recommended for use in normal tissue complication probability modeling.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Application of Gaussian Process Modeling to Analysis of Functional Unreliability

This paper applies Gaussian Process (GP) modeling to analysis of the functional unreliability of a “passive system.” GPs have been used widely in many ways [1]. The present application uses a GP for emulation of a system simulation code. Such an emulator can be applied in several distinct ways, discussed below. All applications illustrated in this paper have precedents in the literature; the present paper is an application of GP technology to a problem that was originally analyzed [2] using neural networks (NN), and later [3, 4] by a method called “Alternating Conditional Expectations” (ACE). This exercise enables a multifaceted comparison of both the processes and the results. Given knowledge of the range of possible values of key system variables, one could, in principle, quantify functional unreliability by sampling from their joint probability distribution, and performing a system simulation for each sample to determine whether the function succeeded for that particular setting of the variables. Using previously available system simulation codes, such an approach is generally impractical for a plant-scale problem. It has long been recognized, however, that a well-trained code emulator or surrogate could be used in a sampling process to quantify certain performance metrics, even for plant-scale problems. “Response surfaces” were used for this many years ago. But response surfaces are at their best for smoothly varying functions; in regions of parameter space where key system performance metrics may behave in complex ways, or even exhibit discontinuities, response surfaces are not the best available tool. This consideration was one of several that drove the work in [2]. In the present paper, (1) the original quantification of functional unreliability using NN [2], and later ACE [3], is reprised using GP; (2) additional information provided by the GP about uncertainty in the limit surface, generally unavailable in other representations, is discussed; (3) a simple forensic exercise is performed, analogous to the inverse problem of code calibration, but with an accident management spin: given an observation about containment pressure, what can we say about the system variables? References 1. For an introduction to GPs, see (for example) Gaussian Processes for Machine Learning, C. E. Rasmussen and C. K. I. Williams (MIT, 2006). 2. Reliability Quantification of Advanced Reactor Passive Safety Systems, J. J. Vandenkieboom, PhD Thesis (University of Michigan, 1996). 3. Z. Cui, J. C. Lee, J. J. Vandenkieboom, and R. W. Youngblood, “Unreliability Quantification of a Containment Cooling System through ACE and ANN Algorithms,” Trans. Am. Nucl. Soc. 85, 178 (2001). 4. Risk and Safety Analysis of Nuclear Systems, J. C. Lee and N. J. McCormick (Wiley, 2011). See especially §11.2.4.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Functional phylogenomics analysis of bacteria and archaea using consistent genome annotation with UniFam

To supply some background, phylogenetic studies have provided detailed knowledge on the evolutionary mechanisms of genes and species in Bacteria and Archaea. However, the evolution of cellular functions, represented by metabolic pathways and biological processes, has not been systematically characterized. Many clades in the prokaryotic tree of life have now been covered by sequenced genomes in GenBank. This enables a large-scale functional phylogenomics study of many computationally inferred cellular functions across all sequenced prokaryotes. Our results show a total of 14,727 GenBank prokaryotic genomes were re-annotated using a new protein family database, UniFam, to obtain consistent functional annotations for accurate comparison. The functional profile of a genome was represented by the biological process Gene Ontology (GO) terms in its annotation. The GO term enrichment analysis differentiated the functional profiles between selected archaeal taxa. 706 prokaryotic metabolic pathways were inferred from these genomes using Pathway Tools and MetaCyc. The consistency between the distribution of metabolic pathways in the genomes and the phylogenetic tree of the genomes was measured using parsimony scores and retention indices. The ancestral functional profiles at the internal nodes of the phylogenetic tree were reconstructed to track the gains and losses of metabolic pathways in evolutionary history. In conclusion, our functional phylogenomics analysis shows divergent functional profiles of taxa and clades. Such function-phylogeny correlation stems from a set of clade-specific cellular functions with low parsimony scores. On the other hand, many cellular functions are sparsely dispersed across many clades with high parsimony scores. These different types of cellular functions have distinct evolutionary patterns reconstructed from the prokaryotic tree.

59 BASIC BIOLOGICAL SCIENCES↗

Functional Group Analysis for Diesel-like Mixing-Controlled Compression Ignition Combustion Blendstocks

This report addresses the suitability of hydrocarbon and oxygenate functional groups for use as a diesel-like fuel blending component in an advanced, mixing-controlled, compression ignition combustion engine. The functional groups are chosen from those that could be derived from a biomass feedstock, and represent a full range of chemistries. This first systematic analysis of functional groups will be of value to all who are pursuing new bio-blendstocks for diesel-like fuels.

09 BIOMASS FUELS↗

Functional Data Analysis of Spaceflight-Induced Changes in Coordination and Phase in Head Pitch Acceleration During Treadmill Walking

Astronauts returning from spaceflight experience neurovestibular disturbances during head movements and attempt to mitigate them by limiting head motion. Analyses to date of the head movements made during walking have concentrated on amplitude and variability measures extracted from ensemble averages of individual gait cycles. Phase shifts within each gait cycle can be determined by functional data analysis through the computation of time-warping functions. Large, localized variations in the timing of peaks in head kinematics may indicate changes in coordination. The purpose of this study was to determine timing changes in head pitch acceleration of astronauts during treadmill walking before and after flight. Six astronauts (5M/1F; age = 43.5+/-6.4yr) participated in the study. Subjects walked at 1.8 m/sec (4 mph) on a motorized treadmill while reading optotypes displayed on a computer screen 4 m in front of their eyes. Three-dimensional motion of the subject s head was recorded with an Inertial Measurement Unit (IMU) device. Data were recorded twice before flight and four times after landing. The head pitch acceleration was calculated by taking the time derivative of the pitch velocity data from the IMU. Data for each session with each subject were time-normalized into gait cycles, then registered to align significant features and create a mean curve. The mean curves of each postflight session for each subject were re-registered based on their preflight mean curve to create time-warping functions. The root mean squares (RMS) of these warping functions were calculated to assess the deviation of head pitch acceleration mean curves in each postflight session from the preflight mean curve. After landing, most crewmembers exhibited localized shifts within their head pitch acceleration regimes, with the greatest deviations in RMS occurring on landing day or 1 day after landing. These results show that the alteration of head pitch coordination due to spaceflight may be assessed using an analysis of time-warping functions.

Miller, Christopher↗