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Molecular structural dataset of lignin macromolecule elucidating experimental structural compositions
Abstract Lignin is one of the most abundant biopolymers in nature and has great potential to be transformed into high-value chemicals. However, the limited availability of molecular structure data hinders its potential industrial applications. Herein, we present the Lignin Structural (LGS) Dataset that includes the molecular structure of milled wood lignin focusing on two major monomeric units (coniferyl and syringyl), and the six most common interunit linkages (phenylpropane β-aryl ether, resinol, phenylcoumaran, biphenyl, dibenzodioxocin, and diaryl ether). The dataset constitutes a unique resource that covers a part of lignin’s chemical space characterized by polymer chains with lengths in the range of 3 to 25 monomer units. Structural data were generated using a sequence-controlled polymer generation approach that was calibrated to match experimental lignin properties. The LGS dataset includes 60 K newly generated lignin structures that match with high accuracy (~90%) the experimentally determined structural compositions available in the literature. The LGS dataset is a valuable resource to advance lignin chemistry research, including computational simulation approaches and predictive modelling.
Localized electronic and vibrational states in amorphous diamond
Amorphous diamond structures are generated by quenching high-density high-temperature liquid carbon using tight-binding molecular-dynamics simulations. We show that the generated amorphous diamond structures are predominated by strong tetrahedral bonds with the sp 3 bonding fraction as high as 97%, thus exhibit an ultra-high incompressibility and a wide band gap close to those of crystalline diamond. A small amount of sp 2 bonding defects in the amorphous sample contributes to localized electronic states in the band gap while large local strain gives rise to localization of vibrational modes at both high and low frequency regimes.
Metric geometry tools for automatic structure phase map generation
We present an automated method to extract phase maps from experimental data that is of the functional form ( e.g. : spectroscopy, scattering, diffraction) using the notion of shape distance between two curves represented as one dimensional functions.
Theory of the Tertiary Instability and the Dimits Shift from Reduced Drift-Wave Models
Tertiary modes in electrostatic drift-wave turbulence are localized near extrema of the zonal velocity U(x) with respect to the radial coordinate x. We argue that these modes can be described as quantum harmonic oscillators with complex frequencies, so their spectrum can be readily calculated. The corresponding growth rate $γ$ TI is derived within the modified Hasegawa-Wakatani model. We show that $γ$TI equals the primary-instability growth rate plus a term that depends on the local U''; hence, the instability threshold is shifted compared to that in homogeneous turbulence. This provides a generic explanation of the well-known yet elusive Dimits shift, which we find explicitly in the Terry-Horton limit. Linearly unstable tertiary modes either saturate due to the evolution of the zonal density or generate radially propagating structures when the shear |U'| is sufficiently weakened by viscosity. The Dimits regime ends when such structures are generated continuously.
Theory of the tertiary instability and the Dimits shift from reduced drift-wave models
Tertiary modes in electrostatic drift-wave turbulence are localized near extrema of the zonal velocity $U(x)$ with respect to the radial coordinate $x$. We argue that these modes can be described as quantum harmonic oscillators with complex frequencies, so their spectrum can be readily calculated. The corresponding growth rate $\gamma_{\rm TI}$ is derived within the modified Hasegawa--Wakatani model. We show that $\gamma_{\rm TI}$ equals the primary-instability growth rate plus a term that depends on the local $U''$; hence, the instability threshold is shifted compared to that in homogeneous turbulence. This provides a generic explanation of the well-known yet elusive Dimits shift, which we find explicitly in the Terry--Horton limit. Linearly unstable tertiary modes either saturate due to the evolution of the zonal density or generate radially propagating structures when the shear $|U'|$ is sufficiently weakened by viscosity. The Dimits regime ends when such structures are generated continuously.
Task reports on developing techniques for scattering by 3D composite structures and to generate new solutions in diffraction theory using higher order boundary conditions
There are two tasks described in this report. First, an extension of a two dimensional formulation is presented for a three dimensional body of revolution. With the introduction of a Fourier expansion of the vector electric and magnetic fields, a coupled two dimensional system is generated and solved via the finite element method. An exact boundary condition is employed to terminate the mesh and the fast fourier transformation is used to evaluate the boundary integrals for low O(n) memory demand when an iterative solution algorithm is used. Second, the diffraction by a material discontinuity in a thick dielectric/ferrite layer is considered by modeling the layer as a distributed current sheet obeying generalized sheet transition conditions (GSTC's).
Task reports on developing techniques for scattering by 3D composite structures and to generate new solutions in diffraction theory using higher order boundary conditions
There are two tasks described in this report. First, an extension of a two dimensional formulation is presented for a three dimensional body of revolution. A Fourier series expansion of the vector electric and magnetic fields is employed to reduce the dimensionality of the system, and an exact boundary condition is employed to terminate the mesh. The mesh termination boundary is chosen such that it leads to convolutional boundary operators for low O(n) memory demand. Second, rigorous uniform geometrical theory of diffraction (UTD) diffraction coefficients are presented for a coated convex cylinder simulated with generalized impedance boundary conditions. Ray solutions are obtained which remain valid in the transition region and reduce uniformly those in the deep lit and shadow regions. A uniform asymptotic solution is also presented for observations in the close vicinity of the cylinder.
2nd Generation RLV Airframe Structures and Materials
The goals and objectives of the project summarized in this viewgraph presentation are the following: (1) Develop and demonstrate verified airframe and cryotank structural design and analysis technologies, including damage tolerance, safety, reliability, and residual strength technologies, robust nonlinear shell and cryotank analysis technologies, high-fidelity analysis and design technologies for local structural detail features and joints, and high-fidelity analysis technologies for sandwich structures; (2) Demonstrate low cost, robust materials and processing, including polymeric matrix composite (PMC) and metallic materials and processing, and refractory composite and metallic hot structures materials and processing; (3) Develop and demonstrate robust airframe structures and validated integrated airframe structural concepts, including low cost fabrication and joining, operations efficient designs and inspection techniques (non-destructive evaluation), scale-up and integrated thermal structure tests, and airframe structures IVHM; (4) Demonstrate low cost, robust repair techniques; and (5) Develop verified integrated airframe structural concepts, including integrated structural concepts.
(abstract) Characterization of Structural Response for Systems with Loose Joints
This paper describes a technique to locate and characterize loose joints in a large truss structure to generate an accurate structural model. The joint looseness is modeled as a gap in the member that opens and closes depending on the loading. Arbitrarily placed actuators are used to prestress the structure to first linearize the response. Next the actuator displacements are systematically reduced while monitoring the displacement response. The gap locations are determined by comparing the measured displacements with sets of calculated displacements and the sizes are estimated by monitoring the gap member length changes using the appropriate linear force-displacement relationship for the load level. The effect of measurement error in the truss displacements and the actuator length changes are investigated.
Advances in Automation of Overset Structured Volume Mesh Generation and Domain Connectivity
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Development of a Toolset for Automatic Structured Overset Mesh Generation
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Reconstruction of Cloud Vertical Structure With a Generative Adversarial Network
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Coupling Between Intense Meso-Scale Auroral Streamer Structures, the Concurrent Generation of Giant Undulations and STEVE Emissions, and Intermixing of Cold and Hot Plasma Populations in the Dusk to Pre-Midnight Plasmapause Region
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Dismai-Bench: benchmarking and designing generative models using disordered materials and interfaces
Dismai-Bench benchmarks generative models on datasets of large disordered materials and interfaces, through direct comparisons between training structures and generated structures.
Coherent high-power RF wakefield generation by electron bunch trains in a metamaterial structure
In this paper, we present an experimental study of coherent high-power wakefield generation in a metamaterial (MTM) structure at 11.7 GHz by 65 MeV electron bunch trains at the Argonne Wakefield Accelerator (AWA), following a previous experiment, the Stage-I experiment, at the AWA. Both the Stage-II experiment, reported in this paper, and the Stage-I experiment were conducted using MTM structures, which are all-metal periodic structures with the period being much smaller than the wavelength. Differences between the two experiments include (1) structure length (Stage-I 8 cm and Stage-II 20 cm); (2) number of bunches used to excite the structure (Stage-I with two bunches, up to 85 nC of total charge; Stage-II with eight bunches, up to 224 nC of total charge); and (3) highest peak power measured (Stage-I 80 MW in a 2 ns pulse and Stage-II 380 MW in a 10 ns pulse). High-power radio frequency pulses were generated by reversed Cherenkov radiation of the electron beam due to the negative group velocity in the MTM structures. Because the radiation is coherent, a train of bunches with a proper spacing can build up to achieve a high peak power. The observed output power levels are very promising for future applications in direct collinear wakefield acceleration or in transfer to a second accelerator for two-beam acceleration.
The autocorrelation structure of Tausworthe pseudorandom number generators
An algorithm for determining the autocorrelation structure of a new sequence generated from an original sequence by proper decimation (a shift with each q-th term of the original sequence used) is presented, once autocorrelations for any repeating number sequence are known. The autocorrelation structure of the Tausworthe random number generator (RNG), based on proper decimation by q, is accepted as a RNG structure in which a proper decimation generates a long interval over which autocorrelations are small for all shifts. It is shown that if L bits of an N-bit Tausworthe RNG are L-bit binary numbers, L + 1 levels of correlation will exist, and L levels of correlation will each occur twice per RNG cycle length.