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At least 793 records · Page 44

Active-noise-induced dynamic clustering of passive colloidal particles

Active fluids generate spontaneous, often chaotic mesoscale flows. Harnessing these flows to drive soft materials embedded within an active fluid into structures with controlled length scales and lifetimes is a key challenge at the interface between the fields of active matter and nonequilibrium self-assembly. Here, we present a simple and efficient computational approach to model soft materials advected by active fluids, by simulating particles moving in a spatiotemporally correlated noise field. To illustrate our approach, we simulate the dynamical self-organization of repulsive colloids within such an active noise field. The colloids form structures whose sizes and dynamics can be tuned by the correlation time and length of the active fluid, and range from small rotating droplets to clusters with internal flows and system-spanning sizes that vastly exceed the active correlation length. Our results explain how the interplay between active fluid time and length scales and emergent driven assembly can be used to rationally design functional assemblies. More broadly, our approach can be used to efficiently simulate diverse active fluids and other systems with spatiotemporally correlated noise.

Brownian dynamics↗

Human-System Interface Design Review Guidelines

The U.S. Nuclear Regulatory Commission (NRC) staff reviews the human factors engineering (HFE) aspects of nuclear power plants in accordance with the Standard Review Plan (NUREG-0800, Standard Review Plan for the Review of Safety Analysis Reports for Nuclear Power Plants: LWR Edition). The Human Factors Engineering Program Review Model (NUREG-0711, Revision 3, issued November 2012) contains detailed design review procedures. As part of the review process, the interfaces between plant personnel and the plant's systems and components are evaluated for conformance with HFE guidelines. This document, Human-System Interface Design Review Guidelines (NUREG-0700, Revision 3), provides the guidelines necessary to perform this evaluation. The review guidelines address the physical and functional characteristics of human-system interfaces (HSIs). Because these guidelines only address the HFE aspects of design and not other related considerations, such as instrumentation and control and structural design, they are referred to as HFE guidelines. In addition to the review of actual HSIs, the NRC staff can use the NUREG-0700 guidelines to evaluate a design-specific HFE guidelines document or style guide. The HFE guidelines are organized into four basic parts, which are divided into sections. Part I contains guidelines for the basic HSI elements: information displays, user-interface interaction and management, and analog displays and controls. These elements are used as building blocks to develop HSI systems to serve specific functions. Part II contains the guidelines for reviewing the following HSI systems: alarm system, safety parameter display system, group-view display system, soft control system, computer-based procedure system, automation system, and communication system. Part III provides guidelines for the review of workstations and workplaces. Part IV provides guidelines for the review of HSI support (i.e., maintainability of digital systems and degraded HSI and instrumentation and control conditions).

42 ENGINEERING↗

Self-Assembled One-Dimensional Porphyrin Nanostructures with Enhanced Photocatalytic Hydrogen Generation

There has been a widespread interest in the preparation of self-assembled porphyrin nanostructures and their ordered arrays, aiming to emulate natural light harvesting processes and energy storage and to develop new nanostructured materials for photocatalytic process. In this paper, we report controlled synthesis of one-dimensional porphyrin nanostructures such as nanorods and nanowires with well-defined self-assembled porphyrin networks that enable efficient energy transfer for enhanced photocatalytic activity in hydrogen generation. Preparation of these one-dimensional nanostructures is conducted through noncovalent self-assembly of porphyrins confined within surfactant micelles. X-ray diffraction and transmission electron microscopy results reveal that these one-dimensional nanostructures contain stable single crystalline structures with controlled interplanar separation distance. Optical absorption characterizations show that the self-assembly enables effective optical coupling of porphyrins, resulting in much more enhanced optical absorption in comparison with the original porphyrin monomers, and the absorption bands red shift to more extensive visible light spectrum. Finally, the self-assembled porphyrin network facilitates efficient energy transfer among porphyrin molecules and the delocalization of excited state electrons for enhanced photocatalytic hydrogen production under visible light.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Structural and Solubility Parameter Correlations of Gelation Abilities for Dihydroxylated Derivatives of Long‐Chain, Naturally Occurring Fatty Acids

Abstract Creating structure–property correlations at different distance scales is one of the important challenges to the rational design of molecular gelators. Here, a series of dihydroxylated derivatives of long‐chain fatty acids, derived from three naturally occurring molecules—oleic, erucic and ricinoleic acids—are investigated as gelators of a wide variety of liquids. Conclusions about what constitutes a more (or less!) efficient gelator are based upon analyses of a variety of thermal, structural, molecular modeling, and rheological results. Correlations between the manner of molecular packing in the neat solid or gel states of the gelators and Hansen solubility data from the liquids leads to the conclusion that diol stereochemistry, the number of carbon atoms separating the two hydroxyl groups, and the length of the alkanoic chains are the most important structural parameters controlling efficiency of gel formation for these gelators. Some of the diol gelators are as efficient or even more efficient than the well‐known, excellent gelator, ( R )‐12‐hydroxystearic acid; others are much worse. The ability to form extensive intermolecular H‐bonding networks along the alkyl chains appears to play a key role in promoting fiber growth and, thus, gelation. In toto, the results demonstrate how the efficiency of gelation can be modulated by very small structural changes and also suggest how other structural modifications may be exploited to create efficient gelators.

Zhang, Mohan↗

Graphite edge controlled registration of monolayer MoS{sub 2} crystal orientation

Transition metal dichalcogenides such as the semiconductor MoS{sub 2} are a class of two-dimensional crystals. The surface morphology and quality of MoS{sub 2} grown by chemical vapor deposition are examined using atomic force and scanning tunneling microscopy techniques. By analyzing the moiré patterns from several triangular MoS{sub 2} islands, we find that there exist at least five different superstructures and that the relative rotational angles between the MoS{sub 2} adlayer and graphite substrate lattices are typically less than 3°. We conclude that since MoS{sub 2} grows at graphite step-edges, it is the edge structure which controls the orientation of the islands, with those growing from zig-zag (or armchair) edges tending to orient with one lattice vector parallel (perpendicular) to the step-edge.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Atom-by-atom imaging of moiré transformations in 2D transition metal dichalcogenides

Understanding the atomic-scale mechanisms that govern the structure of interfaces is critical across materials systems but particularly so for two-dimensional (2D) moiré materials. Here, we image, atom-by-atom, the thermally induced structural evolution of twisted bilayer transition metal dichalcogenides using in situ transmission electron microscopy. We observe low-temperature, local conversion of moiré superlattice into nanoscale aligned domains. Unexpectedly, this process occurs by nucleating a new grain within one monolayer, whose crystal orientation is templated by the other. The aligned domains grow through collective rotation of moiré supercells and hopping of 5|7 defect pairs at moiré boundaries. This provides mechanistic insight into the atomic-scale interactions controlling moiré structures and illustrates the potential to pattern interfacial structure and properties of 2D materials at the nanoscale.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Family-wide Characterization of Histone Binding Abilities of Human CW Domain-containing Proteins

Covalent modifications of histone N-terminal tails play a critical role in regulating chromatin structure and controlling gene expression. These modifications are controlled by histone-modifying enzymes and read out by histone-binding proteins. Numerous proteins have been identified as histone modification readers. Here we report the family-wide characterization of histone binding abilities of human CW domain-containing proteins. We demonstrate that the CW domains in ZCWPW2 and MORC3/4 selectively recognize histone H3 trimethylated at Lys-4, similar to ZCWPW1 reported previously, while the MORC1/2 and LSD2 lack histone H3 Lys-4 binding ability. Our crystal structures of the CW domains of ZCWPW2 and MORC3 in complex with the histone H3 trimethylated at Lys-4 peptide reveal the molecular basis of this interaction. In each complex, two tryptophan residues in the CW domain form the “floor” and “right wall,” respectively, of the methyllysine recognition cage. Our mutation results based on ZCWPW2 reveal that the right wall tryptophan residue is essential for binding, and the floor tryptophan residue enhances binding affinity. Here, our structural and mutational analysis highlights the conserved roles of the cage residues of CW domain across the histone methyllysine binders but also suggests why some CW domains lack histone binding ability.

60 APPLIED LIFE SCIENCES↗

Substrate inhibition in the heterogeneous catalyzed aldol condensation: A mechanistic study of supported organocatalysts

In this study, we demonstrate how materials science can be combined with the established methods of organic chemistry to find mechanistic bottlenecks and redesign heterogeneous catalysts for improved performance. By using solid-state NMR, infrared spectroscopy, surface and kinetic analysis, we prove the existence of a substrate inhibition in the aldol condensation catalyzed by heterogeneous amines. We show that modifying the structure of the supported amines according to the proposed mechanism dramatically enhances the activity of the heterogeneous catalyst. We also provide evidence that the reaction benefits significantly from the surface chemistry of the silica support, which plays the role of a co-catalyst, giving activities up to two orders of magnitude larger than those of homogeneous amines. This study confirms that the optimization of a heterogeneous catalyst depends as much on obtaining organic mechanistic information as it does on controlling the structure of the support.

36 MATERIALS SCIENCE↗

Ti-Doped Indium Tin Oxide Thin Films for Transparent Field-Effect Transistors: Control of Charge-Carrier Density and Crystalline Structure

Indium tin oxide (ITO) films are representative transparent conducting oxide media for organic light-emitting diodes, liquid crystal displays, and solar cell applications. Extending the utility of ITO films from passive electrodes to active channel layers in transparent field-effect transistors (FETs), however, has been largely limited because of the materials' high carrier density (>1 x 10{sup 20} cm{sup 03}), wide band gap, and polycrystalline structure. Here, we demonstrate that control over the cation composition in ITO-based oxide films via solid doping of titanium (Ti) can optimize the carrier concentration and suppress film crystallization. On 120 nm thick SiO{sub 2}/Mo (200 nm)/glass substrates, transparent n-type FETs prepared with 4 at % Ti-doped ITO films and fabricated via the cosputtering of ITO and TiO{sub 2} exhibited high electron mobilities of 13.4 cm{sup 2} V{sup -1} s{sup -1}, a low subthreshold gate swing of 0.25 V decade{sup -1}, and a high I{sub on}/I{sub off} ratio of >1 x 10{sup 8}.

36 MATERIALS SCIENCE↗

Understanding Processes Controlling the Temporal and Spatial Variations of PBL Structures Over the ARM SGP Site

The surface heat, moisture, and momentum fluxes are transferred to the atmosphere above through the planetary boundary layer (PBL), where vertical mixing due to turbulent eddies of different sizes plays critical roles. Therefore, reliably representing PBL processes in numerical models is critical for weather, climate, and air quality prediction. Currently, there are over ten PBL schemes that are selectable within the advanced research version of the Weather Research and Forecasting (WRF) model, indicative of the challenges in capturing the impacts of turbulence within the PBL in models. Further improvements in PBL parameterizations are needed for both weather and climate models, as emphasized in many recent national reports, but require an advanced understanding of the underlying boundary layer processes from observations. This project takes advantage of Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) investments in the atmospheric boundary layer observations and Large-Eddy Simulation (LES) ARM Symbiotic Simulation and Observation (LASSO) simulations to characterize PBL structures, understand key physical processes controlling the mixed layer development, and to evaluate PBL parameterization.

54 ENVIRONMENTAL SCIENCES↗

Correlating interfacial octahedral rotations with magnetism in (LaMnO3+δ)N/(SrTiO3)N superlattices

Lattice distortion due to oxygen octahedral rotations have a significant role in mediating the magnetism in oxides, and recently attracts a lot of interests in the study of complex oxides interface. However, the direct experimental evidence for the interrelation between octahedral rotation and magnetism at interface is scarce. Here we demonstrate that interfacial octahedral rotation are closely linked to the strongly modified ferromagnetism in (LaMnO3+delta)(N)/(SrTiO3)(N) superlattices. The maximized ferromagnetic moment in the N = 6 superlattice is accompanied by a metastable structure (space group Imcm) featuring minimal octahedral rotations (a(-) a(-) c(-), alpha similar to 4.2 degrees, gamma similar to 0.5 degrees). Quenched ferromagnetism for N<4 superlattices is correlated to a substantially enhanced c axis octahedral rotation (a(-) a(-) c(-), alpha similar to 3.8 degrees, gamma similar to 8 degrees for N = 2). Monte-Carlo simulation based on double-exchange model qualitatively reproduces the experimental observation, confirming the correlation between octahedral rotation and magnetism. Our study demonstrates that engineering superlattices with controllable interfacial structures can be a feasible new route in realizing functional magnetic materials.

Zhai, Xiaofang↗

Robust and tunable Weyl phases by coherent infrared phonons in ZrTe5

Abstract Ultrafast control of structural and electronic properties of various quantum materials has recently sparked great interest. In particular, photoinduced switching between distinct topological phases has been considered a promising route to realize quantum computers. Here we use first-principles and effective Hamiltonian methods to show that in ZrTe 5 , lattice distortions corresponding to all three types of zone-center infrared optical phonon modes can drive the system from a topological insulator to a Weyl semimetal. Thus achieved Weyl phases are robust, highly tunable, and one of the cleanest due to the proximity of the Weyl points to the Fermi level and a lack of other carriers. We also find that Berry curvature dipole moment, induced by the dynamical inversion symmetry breaking, gives rise to various nonlinear effects that oscillate with the amplitude of the phonon modes. These nonlinear effects present an ultrafast switch for controlling the Weyltronics-enabled quantum system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Critical length scales for chemical heterogeneity at Cu/Nb 3D interfaces by atom probe tomography

Cu/Nb nanocomposites containing sharp, two-dimensional (2D) interfaces have outstanding strength but limited deformability. In contrast, Cu/Nb with three dimensional (3D) biphase interfaces exhibiting crystallographic, topological, and chemical variations in all spatial dimensions overcomes this limitation by simultaneously enhancing material strength and deformability. Here, while structural characterization of 3D interfaces has been performed to understand their mechanical behavior, three dimensional chemical characterization of such interfaces is lacking. In this work we quantify the local chemistry of 3D interfaces in Cu/Nb nanocomposites using atom probe tomography (APT). Our analysis demonstrates chemical heterogeneities along all spatial dimensions in 3D interfaces, establishes the length scale of such features, and quantifies the morphology of 3D interfaces. 3D interface heterogeneities form by surface diffusion during physical vapor deposition (PVD), suggesting that deposition parameters can be used to control interface structure and provide unique ways to explore processing-structure-property relationships in interface-dominated nanocomposites.

36 MATERIALS SCIENCE↗

Printable enzyme-embedded materials for methane to methanol conversion

An industrial process for the selective activation of methane under mild conditions would be highly valuable for controlling emissions to the environment and for utilizing vast new sources of natural gas. The only selective catalysts for methane activation and conversion to methanol under mild conditions are methane monooxygenases (MMOs) found in methanotrophic bacteria; however, these enzymes are not amenable to standard enzyme immobilization approaches. Using particulate methane monooxygenase (pMMO), we create a biocatalytic polymer material that converts methane to methanol. We demonstrate embedding the material within a silicone lattice to create mechanically robust, gas-permeable membranes, and direct printing of micron-scale structures with controlled geometry. Remarkably, the enzymes retain up to 100% activity in the polymer construct. The printed enzyme-embedded polymer motif is highly flexible for future development and should be useful in a wide range of applications, especially those involving gas–liquid reactions.

03 NATURAL GAS↗

Planar Transformer With Asymmetric Integrated Leakage Inductance Using Horizontal Air Gap

This article presents a novel planar-based transformer winding and core structure with controllable leakage inductance generation for integrated magnetics applications. As a result of limitations in integrated magnetics from the literature, a new approach is proposed utilizing semi-interleaved windings and controllable leakage via a leakage flux core leg featuring a horizontal air gap. Here, the proposed transformer design is analyzed via detailed reluctance modeling to determine closed-form equations for the magnetizing and asymmetrically distributed leakage inductances. Next, a genetic-algorithm-based multiobjective design optimization problem is developed, seeking to minimize the core and winding losses of the proposed transformer subject to a set of parametric and geometric constraints in a dc-ac dual-active-bridge topology for microinverter applications. The optimization was extended to include other integrated magnetic structures from the literature, where it is determined that the proposed transformer is superior from the perspectives of efficiency, footprint area, and parasitic capacitance. Based on the results of the optimization analysis, two designs with theoretical transformer California Energy Commission (CEC) efficiency drops (i.e., CEC efficiency reduction specifically due to the transformer loss mechanisms) of 1.19% and 0.83% were fabricated and evaluated for electrical and thermal performance in the proposed 40 V, 400 W microinverter.

42 ENGINEERING↗

Decoupled Active and Reactive Power Control without PLL Requirement for Differential Buck Converter

This paper presents a decoupled active and reactive power control for the differential buck converter. This control does not require phase locked loop (PLL) for synchronization. Also, it achieves active and reactive power control in a simple single control loop structure. The differential buck converter has the capability to compensate the double line frequency power ripple without relying on additional hardware. Particularly, the Common Mode (CM) operation is used for active double line frequency power ripple absorption. Whereas, the Differential Mode (DM) operation is used as an active and reactive power exchanging port between the converter and the grid at the point of common coupling (PCC). The motivation behind this paper proposal are: (i) to avoid PLL induced instabilities, especially, when connecting the differential buck converter with weak grid, and (ii) direct active and reactive power control for the differential buck in a single loop control. The theoretical analyses are verified with a 5 kW converter with only 50 μF decoupling capacitor connected to a weak grid.

Khan, Ahmad↗

Over What Length Scale Does an Inorganic Substrate Perturb the Structure of a Glassy Organic Semiconductor?

While the bulk structure of vapor-deposited glasses has been extensively studied, structure at buried interfaces has received little attention, despite being important for organic electronic applications. To learn about glass structure at buried interfaces, we study the structure of vapor-deposited glasses of the organic semiconductor DSA-Ph (1,4-di-[4-(N,N-diphenyl)amino]styrylbenzene) as a function of film thickness; the structure is probed with grazing incidence X-ray scattering. Here, we deposit on silicon and gold substrates and span a film thickness range of 10–600 nm. Our experiments demonstrate that interfacial molecular packing in vapor-deposited glasses of DSA-Ph is more disordered compared to the bulk. At a deposition temperature near room temperature, we estimate ~8 nm near the substrate can have modified molecular packing. Molecular dynamics simulations of a coarse-grained representation of DSA-Ph reveal a similar length scale. In both the simulations and the experiments, deposition temperature controls glass structure beyond this interfacial layer of a few nanometers.

36 MATERIALS SCIENCE↗

A numerical study of the meso-structure variability in the compaction process of prepreg platelet molded composites

Compaction deformations in a thermoplastic composite system molded from chopped prepreg platelets were analyzed to obtain statistical distributions of local distortions that define the final consolidated meso-structure. This study provides an insight into and allows quantification of the intrinsic geometric variability of the composite meso-structure that controls the variability of the effective composite mechanical properties. A two-phase viscoelastic finite element model was utilized to treat the behavior of molten prepreg platelets, which were assumed to be incompressible and inextensible in the fiber direction during processing. A two-step simulation procedure with discretely modeled platelets and platelet-to-platelet contacts is proposed. The analysis begins with a drop simulation of the uncontrolled material deposition followed by a 3D finite element analysis of the preform compaction and bulk material flow. The proposed model provides a method for generating a composite meso-structure ab initio starting from a statistical sampling of the initial conditions for platelet deposition. The predicted platelet thickness distribution, intra-platelet fiber waviness and out-of-plane platelet undulations were found to be in good agreement with experimental measurements. An estimate of the volume of resin pockets was inferred from the compaction simulation.

36 MATERIALS SCIENCE↗