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At least 433 records · Page 24

High-Throughput Computational Screening of Multivariate Metal–Organic Frameworks (MTV-MOFs) for CO 2 Capture

Multivariate metal–organic frameworks (MTV-MOFs) contain multiple linker types within a single structure. Arrangements of linkers containing different functional groups confer structural diversity and surface heterogeneity and result in a combinatorial explosion in the number of possible structures. Here, we carried out high-throughput computational screening of a large number of computer-generated MTV-MOFs to assess their CO 2 capture properties using grand canonical Monte Carlo simulations. The results demonstrate that functionalization enhances CO 2 capture performance of MTV-MOFs when compared to their parent (unfunctionalized) counterparts, and the pore size plays a dominant role in determining the CO 2 adsorption capabilities of MTV-MOFs irrespective of the combinations of the three functional groups (-F, -NH 2 , and -OCH 3 ) that we explored. We also found that the functionalization of parent MOFs with small pores led to larger enhancements in CO 2 uptake and CO 2 /N 2 selectivity than functionalization in larger-pore MOFs. Free energy contour maps are presented to visually compare the influence of linker functionalization between frameworks with large and small pores.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

5D quantum dynamics of the H{sub 2}@SWNT system: Quantitative study of the rotational-translational coupling

The dynamics of the dihydrogen molecule when confined in carbon nanotubes with different chiralities and diameters are studied by using a 5 dimensional model considering the most relevant degrees of freedom of the system. The nuclear eigenstates are calculated for an (8,0) and a (5,0) carbon nanotubes by the State-Average Multiconfigurational Time-dependent Hartree, and then studied using qualitative tools (mapping of the total wave functions onto given subspaces) and more rigorous analysis (different kinds of overlaps with reference functions). The qualitative analysis is seen to fail due to a strong coupling between the internal and translational degrees of freedom. Using more accurate tools allows us to gain a deeper insight into the behaviour of confined species.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Clinical Validation of 4-Dimensional Computed Tomography Ventilation With Pulmonary Function Test Data

Purpose: A new form of functional imaging has been proposed in the form of 4-dimensional computed tomography (4DCT) ventilation. Because 4DCTs are acquired as part of routine care for lung cancer patients, calculating ventilation maps from 4DCTs provides spatial lung function information without added dosimetric or monetary cost to the patient. Before 4DCT-ventilation is implemented it needs to be clinically validated. Pulmonary function tests (PFTs) provide a clinically established way of evaluating lung function. The purpose of our work was to perform a clinical validation by comparing 4DCT-ventilation metrics with PFT data. Methods and Materials: Ninety-eight lung cancer patients with pretreatment 4DCT and PFT data were included in the study. Pulmonary function test metrics used to diagnose obstructive lung disease were recorded: forced expiratory volume in 1 second (FEV1) and FEV1/forced vital capacity. Four-dimensional CT data sets and spatial registration were used to compute 4DCT-ventilation images using a density change–based and a Jacobian-based model. The ventilation maps were reduced to single metrics intended to reflect the degree of ventilation obstruction. Specifically, we computed the coefficient of variation (SD/mean), ventilation V20 (volume of lung ≤20% ventilation), and correlated the ventilation metrics with PFT data. Regression analysis was used to determine whether 4DCT ventilation data could predict for normal versus abnormal lung function using PFT thresholds. Results: Correlation coefficients comparing 4DCT-ventilation with PFT data ranged from 0.63 to 0.72, with the best agreement between FEV1 and coefficient of variation. Four-dimensional CT ventilation metrics were able to significantly delineate between clinically normal versus abnormal PFT results. Conclusions: Validation of 4DCT ventilation with clinically relevant metrics is essential. We demonstrate good global agreement between PFTs and 4DCT-ventilation, indicating that 4DCT-ventilation provides a reliable assessment of lung function. Four-dimensional CT ventilation enables exciting opportunities to assess lung function and create functional avoidance radiation therapy plans. The present work provides supporting evidence for the integration of 4DCT-ventilation into clinical trials.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

The Quest for the Ultimate Anisotropic Banach Space

We present a new scale U{sub p}{sup t,s} (s<−t<0 and 1≤p<∞) of anisotropic Banach spaces, defined via Paley–Littlewood, on which the transfer operator L{sub g}φ=(g⋅φ)∘T{sup −1} associated to a hyperbolic dynamical system T has good spectral properties. When p=1 and t is an integer, the spaces are analogous to the “geometric” spaces B{sup t,|s+t|} considered by Gouëzel and Liverani (Ergod Theory Dyn Syst 26:189–217, 2006). When p>1 and −1+1/p<s<−t<0<t<1/p, the spaces are somewhat analogous to the geometric spaces considered by Demers and Liverani (Trans Am Math Soc 360:4777–4814, 2008). In addition, just like for the “microlocal” spaces defined by Baladi and Tsujii (Ann Inst Fourier 57:127–154, 2007) (or Faure–Roy–Sjöstrand in Open Math J 1:35–81, 2008), the transfer operator acting on U{sub p}{sup t,s} can be decomposed into L{sub g,b}+L{sub g,c}, where L{sub g,b} has a controlled norm while a suitable power of L{sub g,c} is nuclear. This “nuclear power decomposition” enhances the Lasota–Yorke bounds and makes the spaces U{sub p}{sup t,s} amenable to the kneading approach of Milnor–Thurson (Dynamical Systems (Maryland 1986–1987), Springer, Berlin, 1988) (as revisited by Baladi–Ruelle, Baladi in Dynamical Zeta Functions and Dynamical Determinants for Hyperbolic Maps, Monograph, 2016; Baladi and Ruelle in Ergod Theory Dyn Syst 14:621–632, 1994; Baladi and Ruelle in Invent Math 123:553–574, 1996) to study dynamical determinants and zeta functions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Noise Decoherence and Errors from Entanglement-function Theory for Quantum Computing

A significant problem in quantum computing is the development of physical realizations of algorithms that are robust against noise. One way to examine and mitigate noise would be to simulate large sets of qubits coupling to the external environment on classical computers. This is extremely challenging as quantum information processing is in some sense tied to computing resources that scale exponentially with the number of computing elements (qubits). In this LDRD, we set the foundation for a computational framework potentially allowing simulations of 1000s of qubits vs. 10s now possible. Exact wave-function-based methods demand exponentially increasing resources with system size. The method proposed, entanglement-functional theory (EFT), requires vastly fewer resources. The crucial step is to map the information contained in the wave-functions into a simpler object with associated 1.) auxiliary gate operations and 2.) entanglement functionals of this object. This is similar to the Time-dependent Density Functional Theory (TDDFT) approach that has revolutionized chemistry and materials science. Instead of dealing with the exponentially large wave-function, EFT works with a polynomially large set of projections (the density) that are easily manipulated through unitary operations. For a given set of quantum gates, an isomorphism exists that relates the sequence of events to the time-dependent density. A system of entangled qubits can be simulated at drastically reduced cost relative to existing state-of-the-art vector-state simulation codes.

97 MATHEMATICS AND COMPUTING↗

A decomposition theorem for the space of C{sup 1}-smooth skew products with complicated dynamics of the quotient map

We use the notions of the Ω-function and functions suitable to it, to give a detailed proof of a decomposition theorem for the space of C{sup 1}-smooth skew products of interval maps whose quotient maps have complicated dynamics and satisfy the additional condition of Ω-stability with respect to the C{sup 1}-norm. In our theorem, the space of C{sup 1}-smooth skew products is decomposed into a union of four nonempty, pairwise disjoint subspaces. We give examples of maps contained in each of the four subspaces. Bibliography: 46 titles.

97 MATHEMATICS AND COMPUTING↗

ACTT: Automotive CAN Tokenization and Translation

Modern vehicles contain scores of Electrical Control Units (ECUs) that broadcast messages over a Controller Area Network (CAN). Vehicle manufacturers rely on security through obscurity by concealing their unique mapping of CAN messages to vehicle functions which differs for each make, model, year, and even trim. This poses a major obstacle for after-market modifications notably performance tuning and in-vehicle network security measures. We present ACTT: Automotive CAN Tokenization and Translation, a novel, vehicle-agnostic, algorithm that leverages available diagnostic information to parse CAN data into meaningful messages, simultaneously cutting binary messages into tokens, and learning the translation to map these contiguous bits to the value of the vehicle function communicated.

Verma, Miki↗

Nucleon Spin - Results from Jefferson Lab

Over thirty years after the first experiments probed the spin structure of the nucleon, the pace of experimental and theoretical exploration of this subject keeps increasing. During its fifteen-year run with beam energies up to 6 GeV, Jefferson Lab has made many important contributions to this field - from measurements of the inclusive spin structure functions of the proton and the neutron over a wide kinematic range to seminal experiments accessing the three-dimensional nucleon spin structure through Generalized Parton Distributions and Transverse Momentum Dependent structure functions. An even brighter future lies ahead - after the 12 GeV upgrade, Jefferson Lab will completely map the spin-dependent parton distribution functions for all quark flavors in the valence region. In this talk, I will present an overview of this program, with special emphasis on recent and forthcoming results from the 6 GeV run and a glimpse of the future program with 12 GeV.

Kuhn, Sebastian↗

Differential properties and attracting sets of a simplest skew product of interval maps

For a skew product of interval maps with a closed set of periodic points, the dependence of the structure of its {omega}-limit sets on its differential properties is investigated. An example of a map in this class is constructed which has the maximal differentiability properties (within a certain subclass) with respect to the variable x, is C{sup 1}-smooth in the y-variable and has one-dimensional {omega}-limit sets. Theorems are proved that give necessary conditions for one-dimensional {omega}-limit sets to exist. One of them is formulated in terms of the divergence of the series consisting of the values of a function of x; this function is the C{sup 0}-norm of the deviation of the restrictions of the fibre maps to some nondegenerate closed interval from the identity on the same interval. Another theorem is formulated in terms of the properties of the partial derivative with respect to x of the fibre maps. A complete description is given of the {omega}-limit sets of certain class of C{sup 1}-smooth skew products satisfying some natural conditions. Bibliography: 33 titles.

97 MATHEMATICS AND COMPUTING↗

An Intermediate-age Alpha-rich Galactic Population in K2

We explore the relationships between the chemistry, ages, and locations of stars in the Galaxy using asteroseismic data from the K2 mission and spectroscopic data from the Apache Point Galactic Evolution Experiment survey. Previous studies have used giant stars in the Kepler field to map the relationship between the chemical composition and the ages of stars at the solar circle. Consistent with prior work, we find that stars with high [α/Fe] have distinct, older ages in comparison to stars with low [α/Fe]. We provide age estimates for red giant branch (RGB) stars in the Kepler field, which support and build upon previous age estimates by taking into account the effect of α-enrichment on opacity. Including this effect for [α/Fe]-rich stars results in up to 10% older ages for low-mass stars relative to corrected solar mixture calculations. This is a significant effect that Galactic archeology studies should take into account. Looking beyond the Kepler field, we estimate ages for 735 RGB stars from the K2 mission, mapping age trends as a function of the line of sight. We find that the age distributions for low- and high-[α/Fe] stars converge with increasing distance from the Galactic plane, in agreement with suggestions from earlier work. We find that K2 stars with high [α/Fe] appear to be younger than their counterparts in the Kepler field, overlapping more significantly with a similarly aged low-[α/Fe] population. This observation may suggest that star formation or radial migration proceeds unevenly in the Galaxy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Exponential Increase in Relative Biological Effectiveness Along Distal Edge of a Proton Bragg Peak as Measured by Deoxyribonucleic Acid Double-Strand Breaks

Purpose: To quantify the relative biological effectiveness (RBE) of the distal edge of the proton Bragg peak, using an in vitro assay of DNA double-strand breaks (DSBs). Methods and Materials: U2OS cells were irradiated within the plateau of a spread-out Bragg peak and at each millimeter position along the distal edge using a custom slide holder, allowing for simultaneous measurement of physical dose. A reference radiation signal was generated using photons. The DNA DSBs at 3 hours (to assess for early damage) and at 24 hours (to assess for residual damage and repair) after irradiation were measured using the γH2AX assay and quantified via flow cytometry. Results were confirmed with clonogenic survival assays. A detailed map of the RBE as a function of depth along the Bragg peak was generated using γH2AX measurements as a biological endpoint. Results: At 3 hours after irradiation, DNA DSBs were higher with protons at every point along the distal edge compared with samples irradiated with photons to similar doses. This effect was even more pronounced after 24 hours, indicating that the impact of DNA repair is less after proton irradiation relative to photons. The RBE demonstrated an exponential increase as a function of depth and was measured to be as high as 4.0 after 3 hours and as high as 6.0 after 24 hours. When the RBE-corrected dose was plotted as a function of depth, the peak effective dose was extended 2-3 mm beyond what would be expected with physical measurement. Conclusions: We generated a highly comprehensive map of the RBE of the distal edge of the Bragg peak, using a direct assay of DNA DSBs in vitro. Our data show that the RBE of the distal edge increases with depth and is significantly higher than previously reported estimates.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Resonating quantum three-coloring wave functions for the kagome quantum antiferromagnet

Motivated by the recent discovery of a macroscopically degenerate exactly solvable point of the spin-1/2 XXZ model for J z /J = –1/2 on the kagome lattice —a result that holds for arbitrary magnetization—we develop an exact mapping between its exact ”quantum three-coloring” wave functions and the characteristic localized and topological magnons. This map, involving ”resonating two-color loops,” is developed to represent exact many-body ground state wave functions for special high magnetizations. Using this map we show that these exact ground state solutions are valid for any J z /J ≥ –1/2. This demonstrates the equivalence of the ground-state wave function of the Ising, Heisenberg, and XY regimes all the way to the J z /J = –1/2 point for these high magnetization sectors. In the hardcore bosonic language, this means that a certain class of exact many-body solutions, previously argued to hold for purely repulsive interactions (J z ≥ 0), actually hold for attractive interactions as well, up to a critical interaction strength. For the case of zero magnetization, where the ground state is not exactly known, we perform density matrix renormalization group calculations. Based on the calculation of the ground state energy and measurement of order parameters, we provide evidence for a lack of any qualitative change in the ground state on finite clusters in the Ising (J z >> J), Heisenberg (J z = J), and XY (J z = 0) regimes, continuing adiabatically to the vicinity of the macroscopically degenerate J z /J = –1/2 point. Furthermore, these findings offer a framework for recent results in the literature and also suggest that the J z /J = –1/2 point is an unconventional quantum critical point whose vicinity may contain the key to resolving the spin-1/2 kagome problem.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

SympNets: Intrinsic structure-preserving symplectic networks for identifying Hamiltonian systems

Here, we propose new symplectic networks (SympNets) for identifying Hamiltonian systems from data based on a composition of linear, activation and gradient modules. In particular, we define two classes of SympNets: the LA-SympNets composed of linear and activation modules, and the G-SympNets composed of gradient modules. Correspondingly, we prove two new universal approximation theorems that demonstrate that SympNets can approximate arbitrary symplectic maps based on appropriate activation functions. We then perform several experiments including the pendulum, double pendulum and three-body problems to investigate the expressivity and the generalization ability of SympNets. The simulation results show that even very small size SympNets can generalize well, and are able to handle both separable and non-separable Hamiltonian systems with data points resulting from short or long time steps. In all the test cases, SympNets outperform the baseline models, and are much faster in training and prediction. We also develop an extended version of SympNets to learn the dynamics from irregularly sampled data. This extended version of SympNets can be thought of as a universal model representing the solution to an arbitrary Hamiltonian system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Grass Evolutionary Lineages Can Be Identified Using Hyperspectral Leaf Reflectance

Hyperspectral remote sensing has the potential to map numerous attributes of the Earth’s surface, including spatial patterns of biological diversity. Grasslands are one of the largest biomes on Earth. Accurate mapping of grassland biodiversity relies on spectral discrimination of endmembers of species or plant functional types. We focused on spectral separation of grass lineages that dominate global grassy biomes: Andropogoneae (C 4 ), Chloridoideae (C 4 ), and Pooideae (C 3 ). We examined leaf reflectance spectra (350–2,500 nm) from 43 grass species representing these grass lineages from four representative grassland sites in the Great Plains region of North America. Here, we assessed the utility of leaf reflectance data for classification of grass species into three major lineages and by collection site. Classifications had very high accuracy (94%) that were robust to site differences in species and environment. We also show an information loss using multispectral sensors, that is, classification accuracy of grass lineages using spectral bands provided by current multispectral satellites is much lower (accuracy of 85.2% and 61.3% using Sentinel 2 and Landsat 8 bands, respectively). Our results suggest that hyperspectral data have an exciting potential for mapping grass functional types as informed by phylogeny. Leaf-level hyperspectral separability of grass lineages is consistent with the potential increase in biodiversity and functional information content from the next generation of satellite-based spectrometers.

59 BASIC BIOLOGICAL SCIENCES↗

Robust Cross-correlation-based Measurement of Clump Sizes in Galaxies

Stars form in molecular complexes that are visible as giant clouds (∼10{sup 5−6} M{sub ⊙}) in nearby galaxies and as giant clumps (∼10{sup 8−9} M{sub ⊙}) in galaxies at redshifts z≈1–3. Theoretical inferences on the origin and evolution of these complexes often require robust measurements of their characteristic size, which is hard to measure at limited resolution and often ill-defined due to overlap and quasi-fractal substructure. We show that maximum and luminosity-weighted sizes of clumps seen in star formation maps (e.g., Hα) can be recovered statistically using the two-point correlation function (2PCF) if an approximate stellar surface density map is taken as the normalizing random field. After clarifying the link between Gaussian clumps and the 2PCF analytically, we design a method for measuring the diameters of Gaussian clumps with realistic quasi-fractal substructure. This method is tested using mock images of clumpy disk galaxies at different spatial resolutions and perturbed by Gaussian white noise. We find that the 2PCF can recover the input clump scale at ∼20% accuracy, as long as this scale is larger than the spatial resolution. We apply this method to the local spiral galaxy NGC 5194, as well as to three clumpy turbulent galaxies from the DYNAMO-HST sample. In both cases, our statistical measurements of Hα clump size agree with previous measurements and with the estimated Jeans lengths. However, the new measurements are free from subjective choices when fitting individual clumps.

79 ASTRONOMY AND ASTROPHYSICS↗

Sharper Fermi LAT images: instrument response functions for an improved event selection

The Large Area Telescope (LAT) on the Fermi Gamma-ray Space Telescope has a point-spread function (PSF) with large tails, consisting of events affected by tracker inefficiencies, inactive volumes, and hard scattering; these tails can make source confusion a limiting factor. The parameter CTBCORE, available in the publicly available Extended Fermi LAT data (available at http://fermi.gsfc.nasa.gov/ssc/data/access/), estimates the quality of each event's direction reconstruction; by implementing a cut in this parameter, the tails of the PSF can be suppressed at the cost of losing effective area. We implement cuts on CTBCORE and present updated instrument response functions derived from the Fermi LAT data itself, along with all-sky maps generated with these cuts. Having shown the effectiveness of these cuts, especially at low energies, we encourage their use in analyses where angular resolution is more important than Poisson noise.

79 ASTRONOMY AND ASTROPHYSICS↗

Asymmetric dose–volume optimization with smoothness control for rotating-shield brachytherapy

Purpose: It is important to reduce fluence map complexity in rotating-shield brachytherapy (RSBT) inverse planning to improve delivery efficiency while maintaining plan quality. This study proposes an efficient and effective RSBT dose optimization method which enables to produce smooth fluence maps. Methods: Five cervical cancer patients each with a high-risk clinical-target-volume (HR-CTV) larger than 40 cm{sup 3} were considered as the test cases. The RSBT source was a partially shielded electronic brachytherapy source (Xoft Axxent™). The anchor RSBT plans generated by the asymmetric dose–volume optimization with smoothness control (ADOS) method were compared against those produced by the dose–surface optimization (DSO) method and inverse-planning with simulated annealing (IPSA). Either L{sub 1}-norm or L{sub 2}-norm was used to measure the smoothness of a fluence map in the proposed ADOS method as one weighted term of the objective function. Uniform dwell-time scaling was applied to all plans such that HR-CTV D{sub 90} was maximized without violating the D{sub 2cc} tolerances of the rectum, bladder, and sigmoid colon. The quality of the anchor plans was measured with HR-CTV D{sub 90} of the anchor plans. Single-shielded RSBT [(S-RSBT), RSBT with single, fix sized delivery window] and dynamic-sheilded RSBT [(D-RSBT), RSBT with dynamically varying sized delivery window] delivery plans generated based on the anchor plans were also measured, with delivery time constraints of 10, 20, and 30 min/fraction (fx). Results: The average HR-CTV D{sub 90} values of the anchor plans achieved by the ADOS, DSO, and IPSA methods were 111.5, 94.2, and 107.4 Gy, respectively, where the weighting parameter β used in ADOS with L{sub 2}-norm was set to be 100. By using S-RSBT sequencing and 20 min/fx delivery time, the corresponding D{sub 90} values were 88.8, 81.9, and 83.4 Gy; while using D-RSBT sequencing with 20 min/fx delivery time, the corresponding D{sub 90} values were 91.4, 88.3, and 78.9 Gy, respectively. The average optimization times for ADOS, DSO, and IPSA were, respectively, 77, 4, and 1800 s. By using L{sub 1}-norm instead of L{sub 2}-norm in the ADOS method, the optimization time was increased by 20 s, while the D{sub 90} was reduced by 6.8 Gy on average. ADOS-L1 was found to be more sensitive to the weighting parameter than ADOS-L2. If β was increased to 10 000, the D{sub 90} drop with ADOS-L1 was 38 Gy, while the drop with ADOS-L2 is 13 Gy. Conclusions: The ADOS method had a reasonable optimization time cost, while achieving comparable RSBT dose plans as the IPSA method, which is of much higher time complexity. Compared to the DSO and IPSA methods, ADOS is able to generate anchor plans which are more suitable for RSBT delivery while preserving the high quality of the original plans. Compared to ADOS-L1, ADOS-L2 is able to achieve better quality of anchor plans more efficiently.

60 APPLIED LIFE SCIENCES↗

Searching for primordial non-Gaussianity in Planck CMB maps using a combined estimator

The extensive search for deviations from Gaussianity in cosmic microwave background radiation (CMB) data is very important due to the information about the very early moments of the universe encoded there. Recent analyses from Planck CMB data do not exclude the presence of non-Gaussianity of small amplitude, although they are consistent with the Gaussian hypothesis. The use of different techniques is essential to provide information about types and amplitudes of non-Gaussianities in the CMB data. In particular, we find interesting to construct an estimator based upon the combination of two powerful statistical tools that appears to be sensitive enough to detect tiny deviations from Gaussianity in CMB maps. This estimator combines the Minkowski functionals with a Neural Network, maximizing a tool widely used to study non-Gaussian signals with a reinforcement of another tool designed to identify patterns in a data set. We test our estimator by analyzing simulated CMB maps contaminated with different amounts of local primordial non-Gaussianity quantified by the dimensionless parameter f{sub NL}. We apply it to these sets of CMB maps and find ∼> 98% of chance of positive detection, even for small intensity local non-Gaussianity like f{sub NL} = 38±18, the current limit from Planck data for large angular scales. Additionally, we test the suitability to distinguish between primary and secondary non-Gaussianities: first we train the Neural Network with two sets, one of nearly Gaussian CMB maps (|f{sub NL}| ≤ 10) but contaminated with realistic inhomogeneous Planck noise (i.e., secondary non-Gaussianity) and the other of non-Gaussian CMB maps, that is, maps endowed with weak primordial non-Gaussianity (28 ≤ f{sub NL} ≤ 48); after that we test an ensemble composed of CMB maps either with one of these non-Gaussian contaminations, and find out that our method successfully classifies ∼ 95% of the tested maps as being CMB maps containing primordial or secondary non-Gaussianity. Furthermore, we analyze the foreground-cleaned Planck maps obtaining constraints for non-Gaussianity at large-angles that are in good agreement with recent constraints. Finally, we also test the robustness of our estimator including cut-sky masks and realistic noise maps measured by Planck, obtaining successful results as well.

79 ASTRONOMY AND ASTROPHYSICS↗