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Results for “controlled binary interactions”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Multiscale Control of Generic Second Order Traffic Models by Driver-Assist Vehicles

We study the derivation of generic high order macroscopic traffic models from a follow-the-leader particle description via a kinetic approach. First, we recover a third order traffic model as the hydrodynamic limit of an Enskog-type kinetic equation. Next, we introduce in the vehicle interactions a binary control modeling the automatic feedback provided by driver-assist vehicles and we upscale such a new particle description by means of another Enskog-based hydrodynamic limit. The resulting macroscopic model is now a generic second order model (GSOM), which contains in turn a control term inherited from the microscopic interactions. We show that such a control may be chosen so as to optimize global traffic trends, such as the vehicle flux or the road congestion, constrained by the GSOM dynamics. By means of numerical simulations, we investigate the effect of this control hierarchy in some specific case studies, which exemplify the multiscale path from the vehiclewise implementation of a driver-assist control to its optimal hydrodynamic design.

GSOM↗
DOE OSTI2026

Atomic-Scale Imaging Reveals Polar-π Interactions in Two-Dimensional Molecular Superlattices

Controlling coassembly of synthetic oligomers into binary superlattices at the atomic level is challenging. Here, we report a strategy for programming polar-π interactions in oligomeric peptoids, a class of sequence-defined peptidomimetics, facilitating the formation of homogeneous two-dimensional (2D) superlattices. N-2-phenylethyl and N-(2-perfluorophenyl)ethyl side chains, similar in size, but with contrasting electrostatic characteristics, were introduced at defined sequence positions to generate favorable dipolar aromatic interactions. The resulting nanosheets exhibit different crystal motifs depending on the side chain interactions: systems containing only one type of aromatic side chain form a parallel V-shaped motif driven by π-π interactions, whereas a combination of both types of aromatic side chains, either within one backbone or through the coassembly of two distinct peptoids, adopt an antiparallel V-shaped superlattice with higher thermal stability, driven by polar-π interactions. Cryogenic transmission electron microscopy directly resolved the packing arrangement of perfluorophenyl and phenyl rings in individual nanosheet superlattices, confirming that intermolecular polar-π interaction dominates the superlattice motifs and increases lattice stability. Molecular dynamics simulations and density functional theory calculations further substantiate the energetic favorability of polar-π interactions over π-π interactions, rationalizing the formation of homogeneous superlattices with enhanced thermal stability. Our discoveries establish a design principle for binary coassembly using sequence-defined oligomers, which enables control over unit cell geometry, lattice stability, and molecular registration through aromatic side chain polarization and sequence control. This ability to program atomic-scale binary superlattices opens new avenues for designing functional 2D soft materials.

Lee, Yen Jea [Lawrence Berkeley National Laborator↗
DOE OSTI2020

Logical gates embedding in artificial spin ice

The realization and study of arrays of interacting magnetic nanoislands, such as artificial spin ices, have reached mature levels of control that allow design and demonstration of exotic, collective behaviors not seen in natural materials. Advances in the direct manipulation of their local, binary moments also suggest a use as nanopatterned, interacting memory media, for computation within a magnetic memory. Recent experimental work has demonstrated the possibility of building logic gates from clusters of interacting magnetic domains, and yet the possibility of large scale integration of such gates can prove problematic even at the theoretical level. Here we introduce theoretically complete sets of logical gates, in principle realizable in an experiment, and we study the feasibility of their integration into tree-like circuits. By evaluating the fidelity control parameter between their collective behavior and their expected logic functionality we determine conditions for integration. Also, we test our numerical results against the presence of disorder in the couplings, showing that the design gate structure is robust to small coupling perturbations, and thus possibly to small imperfections in the fabrication of the islands.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Highly efficient organic solar cells with superior deformability enabled by diluting the small molecule acceptor content

Developing efficient organic solar cells (OSCs) with strong mechanical deformability is important to be addressed to ensure their operational reliability in wearable electronics. However, it is challenging to achieve mechanically robust polymer/small molecule OSCs with an efficiency over 17% due to the abundant brittle donor/acceptor (D/A) interface. Decreasing the small molecule content can reduce the brittle D/A interface area to enhance deformability, but it may also cause discontinuous electron-conducting regions and thus deteriorate photovoltaic performance. Here, we incorporate a polymer donor (D18) into a binary PTQ10cm-BTP-PhC6 system at a constant PTQ10:m-BTP-PhC6 ratio of 1 : 1.2 to minimize the D/A interfacial area and modulate phase separation, and subsequently fabricate mechanically reliable OSCs with high efficiency. The large incorporation of D18 molecules increases the crystallinity of m-BTP-PhC6 molecules because of the poor interaction between D18 and the two host materials, affording sufficient pathways for efficient charge percolation at a large D/A ratio. More importantly, highly aggregated m-BTP-PhC6 molecules help to minimize the D/A interfacial area, enabling ternary films with better deformability than their binary counterparts. As a result, ternary OSCs with a large D/A ratio of 1.5 : 1.2 exhibit a high efficiency of 17.3% with a crack-onset strain (COS) of 8.8%, which significantly outperforms their binary counterparts with an efficiency of 13.8% and a COS of 4.4%. Finally, diluting the content of small molecules and controlling intermolecular interaction through the introduction of the second polymer donor represents a promising strategy to fabricate efficient OSCs with superior deformability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Tunable assembly of hybrid colloids induced by regioselective depletion

Assembling colloidal particles using site-selective directional interactions into predetermined colloidal superlattices with desired properties is broadly sought-after, but challenging to achieve. Here in this paper, we exploit regioselective depletion interactions to engineer the directional bonding and assembly of non-spherical colloidal hybrid microparticles. We report that the crystallization of a binary colloidal mixture can be regulated by tuning the depletion conditions. Subsequently, we fabricate triblock biphasic colloids with controlled aspect ratios to achieve regioselective bonding. Without any surface treatment, these biphasic colloids assemble into various colloidal superstructures and superlattices featuring optimized pole-to-pole or center-to-center interactions. Additionally, we observe polymorphic crystallization, quantify the abundancy of each form using algorithms we developed, and investigate the crystallization process in real time. We demonstrate selective control of attractive interactions between specific regions on an anisotropic colloid with no need of site-specific surface functionalization, leading to a general method for achieving colloidal structures with yet unforeseen arrangements and properties.

36 MATERIALS SCIENCE↗
DOE OSTI2024

From Feast to Famine: A Systematic Study of Accretion onto Oblique Pulsars with 3D GRMHD Simulations

Disk-fed accretion onto neutron stars can power a wide range of astrophysical sources ranging from X-ray binaries, to accretion-powered millisecond pulsars, ultraluminous X-ray sources, and gamma-ray bursts. A crucial parameter controlling the gas–magnetosphere interaction is the strength of the stellar dipole. In addition, coherent X-ray pulsations in many neutron star systems indicate that the star's dipole moment is oblique relative to its rotation axis. Therefore, it is critical to systematically explore the 2D parameter space of the star's magnetic field strength and obliquity, which is what this work does, for the first time, in the framework of 3D general-relativistic magnetohydrodynamics. If the accretion disk carries its own vertical magnetic field, this introduces an additional factor: the relative polarity of the disk and stellar magnetic fields. We find that depending on the strength of the stellar dipole and the star–disk relative polarity, the neutron star's jet power can either increase or decrease with increasing obliquity. For weak dipole strength (equivalently, high accretion rate), the parallel polarity results in a positive correlation between jet power and obliquity, whereas the antiparallel orientation displays the opposite trend. For stronger dipoles, the relative-polarity effect disappears, and jet power always decreases with increasing obliquity. The influence of the relative polarity gradually disappears as obliquity increases. Highly oblique pulsars tend to have an increased magnetospheric radius, a lower mass accretion rate, and enter the propeller regime at lower magnetic moments than aligned stars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Ionic-like Superlattices by Charged Nanoparticles: A Step Toward Photonics Applications

Controlling interactions among nanoparticles is paramount to achieving assemblies vital to technologies seeking to exploit their cutting-edge collective properties. Although various techniques have been advanced, robust ones are necessary for upscaling nanoparticle assembly and crystallization. Here, we show that by grafting gold nanoparticles (AuNPs) with charge-end-group-thiolated poly(ethylene glycol), we control the charge of each AuNP. Such control facilitates the formation of various two-dimensional structures of oppositely charged binary constituents at vapor/liquid interfaces. Using surface-sensitive synchrotron X-ray diffraction techniques, we established the formation of distinct checkerboard square lattice structures at a range of pH values and molar ratios of the constituents. By regulating pH, the superlattices can transform from a square to a hexagonal lattice, or vice versa, and to a single-component superstructure at the interface. In conclusion, our recipe for the control of charges and their consequent interactions among nanoparticles can be readily exploited in the assembly of photonics and plasmonics devices in two and three dimensions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Dual aggregation steering in bulk-heterojunction via solvent engineering toward efficient and stable binary organic solar cells

In high-performance organic solar cells (OSCs), efficient charge transport hinges on a well-optimized morphology of the photoactive layer, which depends critically on controlled aggregation and favorable interactions between donor and acceptor materials. In this work, we introduce a cascade solvent system comprising high-boiling-point ethylbenzene (EB) and low-boiling-point chloroform (CF) to finely tune the aggregation behavior of the D18 donor and L8-BO acceptor. The incorporation of EB not only promotes the H-aggregation of D18 and the J-aggregation of L8-BO but also facilitates the formation of ideal nanoscale phase separation, thereby suppressing bimolecular recombination. As a result, devices processed with the EB/CF solvent blend achieve a best power conversion efficiency (PCE) of 19.6 % and enhanced operational stability, outperforming those fabricated with pure CF (17.1 %). In conclusion, this study offers a reliable and effective strategy for optimizing donor and acceptor aggregation, providing a viable pathway toward higher-performance OSCs.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Role of Solvent in the Oriented Growth of Conductive Ni‐CAT‐1 Metal‐Organic Framework at Solid–Liquid Interfaces

Abstract A controlled growth of two‐dimensional (2D) π‐conjugated metal‐organic frameworks (MOFs) on solid substrates can open exciting opportunities for the application of 2D MOFs as optoelectronic devices. Some factors like solvent composition and type of substrates are known to influence the properties of solution‐processed 2D MOF crystals; however, a mechanistic understanding of how interactions between solvent, substrate, and precursors affect heterogeneous nucleation has been limited. Here, it is reported that the structure of Ni‐catecholate (Ni‐CAT‐1) MOFs at a solid–liquid interface is controlled by solvent–substrate and solvent–MOF precursor interactions. Specifically, the structure of the MOF film can be controlled by varying the affinity of the solvent to the substrate. As a fraction of N , N ‐dimethylformamide (DMF) in a binary solvent mixture of water and DMF increases, the arrangement of Ni‐CAT‐1 crystals varies from vertically aligned nanorods to the graphite substrate to less ordered nanorods with the lower initial nucleation number density of Ni‐CAT‐1 crystals on the surface.

2D materials↗
DOE OSTI2023

Positional ordering induced by dynamic steric interactions in superparamagnetic rods

The dynamic motion produced by precessing magnetic fields can drive matter into far-from-equilibrium states. We predict 1D periodic ordering in systems of precessing rods when magnetic interactions between rods remain insignificant. The precession angle of the rods is completely determined by the field's precession angle and the ratio of the field's precession frequency and the characteristic response frequency of the rods. Here, we develop a molecular dynamics model that explicitly calculates magnetic interactions between particles, and we also simulate rods in the limit of a strong and fast precessing magnetic field where inter-rod magnetic interactions are negligible, using a purely steric model. Our simulations show how steric interactions drive the rods from a positionally disordered phase (nematic) to a layered (smectic) phase. As the rod precession angle increases, the nematic–smectic transition density significantly decreases. The minimization of unfavorable steric interactions also induces phase separation in binary mixtures of rods of different lengths. This effect is general to any force that produces precession in elongated particles. This work will advance the understanding and control of out-of-equilibrium soft matter systems.

42 ENGINEERING↗
DOE OSTI2024

Powdery mildew effectors AVR A1 and BEC1016 target the ER J‐domain protein Hv ERdj3B required for immunity in barley

Abstract The barley powdery mildew fungus, Blumeria hordei (Bh), secretes hundreds of candidate secreted effector proteins (CSEPs) to facilitate pathogen infection and colonization. One of these, CSEP0008, is directly recognized by the barley nucleotide‐binding leucine‐rich‐repeat (NLR) receptor MLA1 and therefore is designated AVR A1 . Here, we show that AVR A1 and the sequence‐unrelated Bh effector BEC1016 (CSEP0491) suppress immunity in barley. We used yeast two‐hybrid next‐generation interaction screens (Y2H‐NGIS), followed by binary Y2H and in planta protein–protein interactions studies, and identified a common barley target of AVR A1 and BEC1016, the endoplasmic reticulum (ER)‐localized J‐domain protein Hv ERdj3B. Silencing of this ER quality control (ERQC) protein increased Bh penetration. Hv ERdj3B is ER luminal, and we showed using split GFP that AVR A1 and BEC1016 translocate into the ER signal peptide‐independently. Overexpression of the two effectors impeded trafficking of a vacuolar marker through the ER; silencing of Hv ERdj3B also exhibited this same cellular phenotype, coinciding with the effectors targeting this ERQC component. Together, these results suggest that the barley innate immunity, preventing Bh entry into epidermal cells, requires ERQC. Here, the J‐domain protein Hv ERdj3B appears to be essential and can be regulated by AVR A1 and BEC1016. Plant disease resistance often occurs upon direct or indirect recognition of pathogen effectors by host NLR receptors. Previous work has shown that AVR A1 is directly recognized in the cytosol by the immune receptor MLA1. We speculate that the AVR A1 J‐domain target being inside the ER, where it is inapproachable by NLRs, has forced the plant to evolve this challenging direct recognition.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Neat, Simple, and Wrong: Debunking Electrostatic Fallacies Regarding Noncovalent Interactions

Multipole moments such as charge, dipole, and quadrupole are often invoked to rationalize intermolecular phenomena, but a low-order multipole expansion is rarely a valid description of electrostatics at the length scales that characterize nonbonded interactions. This is illustrated by examining several common misunderstandings rooted in erroneous electrostatic arguments. First, the notion that steric repulsion originates in Coulomb interactions is easily disproved by dissecting the interaction potential for Ar2. Second, the Hunter-Sanders model of π–π interactions, which is based on quadrupolar electrostatics, is shown to have no basis in accurate calculations. Third, curved “buckybowls” exhibit unusually large dipole moments, but these are ancillary to the forces that control their intermolecular interactions, as illustrated by two examples involving corannulene. Finally, the assumption that interactions between water and small anions are dictated by the dipole moment of H 2 O is shown to be false in the case of binary halide–water complexes. Furthermore, these examples present a compelling case that electrostatic explanations based on low-order multipole moments are very often counterfactual for nonbonded interactions at close range and should not be taken seriously in the absence of additional justification.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Putting a spin on metamaterials: Mechanical incompatibility as magnetic frustration

Mechanical metamaterials present a promising platform for seemingly impossible mechanics. They often require incompatibility of their elementary building blocks, yet a comprehensive understanding of its role remains elusive. Relying on an analogy to ferromagnetic and antiferromagnetic binary spin interactions, we present a general approach to identify and analyze topological mechanical defects for arbitrary building blocks. We underline differences between two- and three-dimensional metamaterials, and show how topological defects can steer stresses and strains in a controlled and non-trivial manner and can inspire the design of materials with hitherto unknown complex mechanical response.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Assessing Energy Infrastructure Devices for Vulnerabilities

Industrial control systems prove to be vital to the health and security of the nation in our critical infrastructure. Critical infrastructure includes the most foundational systems to support modern civilization which includes water and wastewater systems, communications, and the electricity we use to name a few sectors. However, these devices' overall composition remains largely unknown and are untested from a cyber security perspective. As part of the Cyber Testing for Resilient Industrial Control Systems (CyTRICS) program, I analyzed one such energy infrastructure device to better understand how it functions, what hardware and software components are present within it, and assess it for security vulnerabilities. To achieve this, I reverse engineered binary files using Ghidra to understand system functionality and learned more about how to collaborate with other researchers on a shared Ghidra project. I learned more about how web sockets function and how to interact with them through Python to test if they are secure or not. This work led me to assess possible vulnerabilities in this device and provide a better understanding of its composition and function, which are essential to INL's mission of securing our nation's energy infrastructure.

99 - GENERAL AND MISCELLANEOUS↗
DOE OSTI2023

Beyond Conventional Sensing: Hybrid Plasmonic Metasurfaces and Bound States in the Continuum

Fano resonances result from the strong coupling and interference between a broad background state and a narrow, almost discrete state, leading to the emergence of asymmetric scattering spectral profiles. Under certain conditions, Fano resonances can experience a collapse of their width due to the destructive interference of strongly coupled modes, resulting in the formation of bound states in the continuum (BIC). In such cases, the modes are simultaneously localized in the nanostructure and coexist with radiating waves, leading to an increase in the quality factor, which is virtually unlimited. In this work, we report on the design of a layered hybrid plasmonic-dielectric metasurface that facilitates strong mode coupling and the formation of BIC, resulting in resonances with a high quality factor. We demonstrate the possibility of controlling Fano resonances and tuning Rabi splitting using the nanoantenna dimensions. We also experimentally demonstrate the generalized Kerker effect in a binary arrangement of silicon nanodisks, which allows for the tuning of the collective modes and creates new photonic functionalities and improved sensing capabilities. Our findings have promising implications for developing plasmonic sensors that leverage strong light-matter interactions in hybrid metasurfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Thermodynamic Water Activity Explains the Unusual Electrochemical Stability of Aqueous Deep Eutectic Solvents

The presence of water in nonaqueous deep eutectic solvent (DES) electrolytes has been debated in recent years, with efforts ranging from its complete removal to willful addition. It was shown that controlled amounts of water can be beneficial, as it not only enhances the physicochemical properties of these electrolytes but also has no significant detrimental effects on their electrochemical stability. Despite these advantages, there is still limited understanding of how water interacts with DES systems at the molecular level. This study examines the water activity in ethylene glycol and glycerol, as well as their binary mixtures with choline chloride to form the DESs ethaline and glyceline, respectively. In this work, we show that the high electrochemical stability of glyceline is related to its lower water activity compared to ethaline and can be attributed to the robust H-bonding network formed by the three hydroxyl groups of glycerol. Its 3D H-bond network effectively integrates water molecules within its solvent structure, reducing degradation and maintaining stability at higher water contents. The deviations from the ideal Raoult's law behavior are reflected in the water activity and activity coefficients, which highlight the intricate H-bond interactions within DES-water mixtures. Water acts like a lubricant within the more viscous DES mixtures without being detrimental to their electrochemical performance. The presented results emphasize the necessity of customizing DES-water compositions to enhance their performance as electrolytes, especially in flow battery applications where electrochemical stability, ionic conductivity, and fluidity are of utmost importance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Advantages of tandem versus simultaneous operation: The case of isomerization/hydrogenation of terpinolene epoxide to Terpinen-4-ol using a Ni/TiO 2 -SiO 2 bifunctional catalyst

The conversion of terpinolene epoxide to terpinen-4-ol is a desirable chemical transformation for the production of a valuable intermediate. Here this report describes a one-pot, two-step system for the reaction that uses a bifunctional Ni/TiO 2 -SiO 2 catalyst with isomerization and hydrogenation capabilities. The TiO 2 -SiO 2 serves to isomerize the starting epoxide. The Ni component works to hydrogenate the allylic double bond. The tandem system achieves a high 64% yield of terpinen-4-ol. X-ray diffraction analysis showed that TiO 2 -SiO 2 was a mixed binary oxide, and Fourier transform infrared spectroscopy of adsorbed pyridine suggested that acid sites were mainly Lewis acid sites. Electron microscopy showed that the Ni/TiO 2 -SiO 2 catalyst consisted of spherical particles comprising a titanosilicate phase with highly dispersed zero-valent Ni or anatase on the surface. Additionally, there was strong interaction between Ni and the TiO 2 -SiO 2 mixed oxides. Control kinetic experiments demonstrated that the tandem use of the catalysts was more effective than simultaneous operation.

42 ENGINEERING↗
DOE OSTI2020

The concept of spin ice graphs and a field theory for their charges

Originally detected in rare earth pyrochlores, spin ice physics is now being artificially extended to a variety of geometries that control collective behavior and exotic properties, making graph theory their proper framework. We relate spin ice notions, such as ice rule, ice manifold, Coulomb phases, charges, and monopoles, to graph-theoretical notions, such as balance, in/out-degrees, and Euler paths. We then propose a field-theoretical treatment in which topological charges and monopoles are the degrees of freedom, while the binary spins are subsumed in an entropic interaction among charges. We show that for a spin ice on a graph in a Gaussian approximation, the kernel of the entropic interaction is the inverse of the graph Laplacian, and we compute screening functions from the graph spectra as Green operators for the screened Poisson problem on a graph. We then apply the treatment to star graphs, tournaments, cycles, and regular spin ice in different dimensions. Our aim is twofold: to set spin ice physics in a proper graph setting, where only topological rather than geometrical notions hold, and to invite graph theorists to contribute their powerful tools to the field of spin ice.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗