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At least 127 records · Page 7

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DOE OSTI2020

Functional, Hierarchical Colloidal Liquid Crystal Gels and Liquid Crystal Elastomers Nanocomposites. Final Report

Biological systems rely on a hierarchy of dynamic, complex and reconfigurable compartments to carry out functions essential for life. This hierarchical organization serves as an amplifier that allows highly localized, molecular events to propagate into the mesoscale, resulting in dynamic functional properties of biological systems that have not yet been fully realized in synthetic material designs. We pursued a program of research in which we recreated such principles using synthetic liquid crystals (LC) as a versatile platform. We elucidated new hierarchical design strategies that heavily leverage surface anchoring, coexisting phases and interfacial tension gradient to realize equilibrium and non-equilibrium, dynamic mesoscale phenomena in the context of micrometer-sized LC droplets containing multiple compartments. Specifically, we unmasked how equilibrium and dynamical phenomena emerged from hierarchical organizations in reconfigurable, thermotropic liquid crystalline assemblies. The long-term impact of the project is to advance new hierarchical designs of complex soft matter systems in which biomimetic principles, including the propagation of events or information over multiple temporal and spatial scales, are enacted in a facile manner.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Predicting Compliance in an Epidemiological Model: Constructs from Psychological Theory and Research

Vaccination and the alternative behavior, vaccine refusal, are a classic example of manifesting behaviors driven by social norms and norm violations. Establishing how norms emerge, and under what circumstances people choose to violate them are key issues to understand in modeling epidemics. Interactions between individuals can lead to large-scale patterning of behavior (emergent phenomena). As norm violations are revealed through human behavior, drawing on psychological theory and principles to predict those violations is a viable approach for more human-constrained epidemiological models. As an example of the implications at scale, vaccine refusal is correlated with the spread of mis/disinformation about vaccine side-effects. Considering the complexities of network dynamics, the downstream effects means that if even a small group within a population are persuaded against vaccination, there is a reservoir from which disease and disease outbreaks can propagate. This work will attempt to identify those psychological indicators, to define circumstances that predict health behaviors, and identify potentially modifiable antecedents of health behavior, and factors that influence changes toward health protective behaviors.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Exploring superconductivity at the edge of magnetic or structural instabilities

Modern research of condensed matters devotes in understanding how properties of complex solids are determined by their structural and electronic degrees of freedom. In the last decade, the discovery of Fe-based high-temperature superconductors as well as the discovery of protected surface state in bulk materials arising from the non-trivial topological electronic structures have brought revolutionary breakthroughs, advancing our understanding of the interplay of structure, band topology, spin and charge degrees of freedom to a new level. Despite the exciting progresses, significant materials challenges remain. To address such challenges, our research funded by this award focuses on the design, synthesis and property characterization of two types of quantum materials. One is quasi-two-dimensional materials with structural/magnetic instability, the other is topological materials, especially the “ideal” ones where only minimum non-trivial bands exist at the Fermi level. The objective of our research is to design quantum materials that lie at the edge of structural/magnetic instabilities as well as the ones with non-trivial band topology, aiming at the discovery of quantum materials with emergent phenomena and the in-depth understanding of the entanglement of band topology and various degrees of freedoms through thermodynamic, transport, X-ray, and neutron measurements.

36 MATERIALS SCIENCE↗

DOE OSTI2024

A computational approach to complex junctions and interfaces

Molecular- and nano- junctions, surfaces, interfaces, and interfacial processes have been the subjects of this DOE supported program for about 20 years. We have investigated electronic and magnetic structure, spin-dependent charge transport, and emerging phenomena at surfaces and interfaces in a number of physical systems ranging from nano-clusters, to nanowires, to two-dimensional (2D) crystals and their interactions, to bulk matter. Eighty-four refereed papers were published [1-84], with a majority effort from the group led by the PI, and over a hundred presentations were made at international conferences. We use first-principles methods in the framework of density functional theory in conjunction with nano-equilibrium Green function techniques, semi-empirical Boltzmann transport theory, tight-binding models, and the Hubbard model and many-body wavefunction approaches. In pursuing our scientific goals, we have also developed a number of computational algorithms and computational packages.

2D materials↗

DOE OSTI2024

Universality of Collective Density Fluctuations in Liquids at and away from Equilibrium – An Integrated Neutron Scattering, Theoretical, and Computational Study (Final Technical Report)

Liquids, ubiquitous on earth, are prototypical disordered condensed matter. As the mediate phase between non-structured gases and ordered solids, liquids p ossess intriguing complexities that are absent on either extreme counter phase, especially when they are driven away from equilibrium. Despite decades of studies, the physics of liquids still keeps surprising us and challenges our understanding of condensed matter, emergent phenomena, and complex systems. Among the many interesting properties, the nature of collective dynamics in liquids remains elusive because of both the presence of strong interactions and the absence of translational invariance. This project studied the universal features of collective density fluctuations (or collective modes), which include both phonon-like excitations and collective relaxations, in the Q-dependent generalized hydrodynamic regime in liquids and liquid-like matter both at and away from equilibrium. We performed systematic studies of the fast collective dynamics (including both phonon-like excitations and collective relaxations) of four classes of liquids characterized by different fragilities and interactions using synergistically integrated coherent neutron scattering experiments (Inelastic Neutron Scattering (INS), Quasi-Elastic Neutron Scattering (QENS), and Neutron Spin Echo (NSE)), a ViscoElastic Hydrodynamics theory we have been developing, andMolecular Dynamics (MD) simulations and our analysis package LiquidLib. The transformative knowledge of the collective dynamics in liquids is important to understand and ultimately control the transport of mass, energy, and charge in liquids, both at and away from thermal equilibrium, which may will likely impact a wide range of disciplines.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Extended Gutzwiller Approximation for Nonlocal Electron-Electron and Electron-Boson Correlations (I): The Theory

Understanding electron-electron and electron-photon correlations is central to uncovering the fundamental mechanisms governing material properties, particularly in systems where strong interactions give rise to emergent phenomena such as superconductivity, magnetism, and polaritonic effects. These correlations play a pivotal role in cavity quantum materials, where hybridized light-matter states enable quantum control over electronic properties. However, capturing both local and nonlocal correlations in these systems presents a significant theoretical challenge. In this work, we extend the Gutzwiller wavefunction method to include nonlocal electron-photon and electron-electron interactions, providing a unified framework to study the intricate interplay between these effects. Our approach accurately captures the long-range correlations induced by photon exchange, enabling the exploration of exotic quantum phases and the effects of cavity coupling on electronic structure. By benchmarking the method across coupling regimes, we reveal the critical role of nonlocal correlations in stabilizing phases, such as superconducting and insulating states, that are inaccessible through local interactions alone. This generalized Gutzwiller framework offers a versatile tool for understanding and designing materials that harness the transformative potential of strong light-matter coupling.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Frustrated Magnetism and Ferroelectricity in a Dy 3+ -Based Triangular Lattice

Triangular lattice magnets have attracted extensive research interest because they are potential hosts for geometrically frustrated magnetism and strong quantum fluctuations. Here, utilizing a laser floating zone technique, we report the first-time successful growth of a DyInO 3 sizable crystal, which contains Dy3+-based triangular layers. The fine-tuning of Indium stoichiometry was found to be the key factor in the stabilization of the desired hexagonal phase. The X-ray diffraction study of the crystal structure reveals a non-centrosymmetric P6 3mc space group. Switchable polarization, i.e., ferroelectricity, and ferroelectric domain configuration are experimentally demonstrated at room temperature. Anisotropic magnetic and thermodynamic measurements unveil antiferromagnetic interactions, the absence of long-range ordering down to 0.1 K, and a possible doublet ground state, indicating a strongly frustrated magnetism. Our findings suggest that the DyInO 3 crystal is an excellent platform for studying emergent phenomena and their interplay with coherent topological defects in the quantum realm.

36 MATERIALS SCIENCE↗

NASA NTRS2011

Defining Tolerance: Impacts of Delay and Disruption when Managing Challenged Networks

Challenged networks exhibit irregularities in their communication performance stemming from node mobility, power constraints, and impacts from the operating environment. These irregularities manifest as high signal propagation delay and frequent link disruption. Understanding those limits of link disruption and propagation delay beyond which core networking features fail is an ongoing area of research. Various wireless networking communities propose tools and techniques that address these phenomena. Emerging standardization activities within the Internet Research Task Force (IRTF) and the Consultative Committee for Space Data Systems (CCSDS) look to build upon both this experience and scalability analysis. Successful research in this area is predicated upon identifying enablers for common communication functions (notably node discovery, duplex communication, state caching, and link negotiation) and how increased disruptions and delays affect their feasibility within the network. Networks that make fewer assumptions relating to these enablers provide more universal service. Specifically, reliance on node discovery and link negotiation results in network-specific operational concepts rather than scalable technical solutions. Fundamental to this debate are the definitions, assumptions, operational concepts, and anticipated scaling of these networks. This paper presents the commonalities and differences between delay and disruption tolerance, including support protocols and critical enablers. We present where and how these tolerances differ. We propose a set of use cases that must be accommodated by any standardized delay-tolerant network and discuss the implication of these on existing tool development.

mobility drivers↗

NASA NTRS2013

STIS Coronagraphic Imaging of Fomalhaut: Main Belt Structure and the Orbit of Fomalhaut b

We present new optical coronagraphic data of Fomalhaut obtained with HST/STIS in 2010 and 2012. Fomalhaut b is recovered at both epochs to high significance. The observations include the discoveries of tenuous nebulosity beyond the main dust belt detected to at least 209AU projected radius, and a approx. 50AU wide azimuthal gap in the belt northward of Fomalhaut b. The two epochs of Space Telescope Imaging Spectrograph (STIS) photometry exclude optical variability greater than 35%. A Markov chain Monte Carlo analysis demonstrates that the orbit of Fomalhaut b is highly eccentric, with e = 0.8 +/- 0.1, a = 177 +/- 68AU, and q = 32 +/- 24AU. Fomalhaut b is apsidally aligned with the belt and 90% of allowed orbits have mutual inclination <=36 deg. Fomalhaut b's orbit is belt crossing in the sky plane projection, but only 12% of possible orbits have ascending or descending nodes within a 25AU wide belt annulus. The high eccentricity invokes a dynamical history where Fomalhaut b may have experienced a significant dynamical interaction with a hypothetical planet Fomalhaut c, and the current orbital configuration may be relatively short-lived. The Tisserand parameter with respect to a hypothetical Fomalhaut planet at 30AU or 120AU lies in the range 2-3, similar to highly eccentric dwarf planets in our solar system. We argue that Fomalhaut b's minimum mass is that of a dwarf planet in order for a circumplanetary satellite system to remain bound to a sufficient radius from the planet to be consistent with the dust scattered light hypothesis. In the coplanar case, Fomalhaut b will collide with the main belt around 2032, and the subsequent emergent phenomena may help determine its physical nature.

Tisserand parameter↗

NASA NTRSDate not supplied

Packing and flow particle simulations

Granular material is present across natural and industrial processes on Earth and other planets. Granular particles show up in space exploration (lunar regolith), avalanches (boulders), food (coffee), construction (concrete powder) and manufacturing (additive manufacturing powder, battery slurries). Important phenomena emerge from large collections of granular particles. The size scales of the particles in granular material, 10 μm diameter or larger, makes particle-based simulations a tractable computational method. This seminar will present the packing and flow of granular matter using particle-based discrete element modeling simulations. Particles modeled with rotational friction only require as few as 2.6 contacts for mechanical stability, as opposed to 6 contacts for frictionless particles. Optimal parameters for in-space manufacturing particulate material are identified. Specifically, the maximum density and contacts occurs for a large-to-small particle volume ratio of 0.265. Stress and contact fabric fluctuations of flowing dry granular matter have power-law scaling with strain rate, and a kink. The pressure-dependent slope change kink could identify the transition between slower, quasistatic and faster, inertial flows.

granular↗

NASA NTRSDate not supplied

Packing and flow particle simulations

granular↗

DOE OSTI2020

Degradation of solid oxide electrolysis cells: Phenomena, mechanisms, and emerging mitigation strategies—A review

Solid oxide electrolysis cell (SOEC) is a promising electrochemical device with high efficiency for energy storage and conversion. However, the degradation of SOEC is a significant barrier to commercial viability. In this review article, the typical degradation phenomena of SOEC are summarized, with great attention into the anodes/oxygen electrodes, including the commonly used and newly developed anode materials. Meanwhile, mechanistic investigations on the electrode/electrolyte interfaces are provided to unveil how the intrinsic factor, oxygen partial pressure , and the electrochemical operation conditions, affect the interfacial stability of SOEC. At last, this paper also presents some emerging mitigation strategies to circumvent long-term degradation, which include novel infiltration method, development of new anode materials and engineering of the microstructure.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Tracing the Emergence of Collectivity Phenomena in Small Systems

We study initial state momentum correlations and event-by-event geometry in p+Pb collisions at $\sqrt{2}$ = 5.02 TeV by following the approach of extending the IP-Glasma model to 3D using JIMWLK rapidity evolution. On examining the non-trivial rapidity dependence of the observables, we find that the geometry is correlated over large rapidity intervals, while the initial state momentum correlations have a relatively short range in rapidity. Based on our results, we discuss implications for the relevance of both effects in explaining the origin of collective phenomena in small systems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Multipole groups and fracton phenomena on arbitrary crystalline lattices

Multipole symmetries are of interest in multiple contexts, from the study of fracton phases, to nonergodic quantum dynamics, to the exploration of new hydrodynamic universality classes. However, prior explorations have focused on continuum systems or hypercubic lattices. In this work, we systematically explore multipole symmetries on arbitrary crystal lattices. We explain how, given a crystal structure (specified by a space group and the occupied Wyckoff positions), one may systematically construct all consistent multipole groups. We focus on two-dimensional crystal structures for simplicity, although our methods are general and extend straightforwardly to three dimensions. We classify the possible multipole groups on all two-dimensional Bravais lattices, and on the Kagome and breathing Kagome crystal structures to illustrate the procedure on general crystal lattices. Using Wyckoff positions, we provide an in-principle classification of all possible multipole groups in any space group. We explain how, given a valid multipole group, one may construct a consistent lattice Hamiltonian and a low-energy field theory. We then explore the physical consequences, beginning by generalizing certain results originally obtained on hypercubic lattices to arbitrary crystal structures. Next, we identify two apparently novel phenomena: an emergent, robust subsystem symmetry on the triangular lattice, and an exact multipolar symmetry on the breathing Kagome lattice that does not include conservation of charge (monopole), but instead conserves a vector charge. This makes clear that there is new physics to be found by exploring the consequences of multipolar symmetries on arbitrary lattices, and this work provides the map for the exploration thereof, as well as guiding the search for emergent multipolar symmetries and the attendant exotic phenomena in real materials based on nonhypercubic lattices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Exploring Quantum Materials with Resonant Inelastic X-Ray Scattering

Understanding quantum materials—solids in which interactions among constituent electrons yield a great variety of novel emergent quantum phenomena—is a forefront challenge in modern condensed matter physics. This goal has driven the invention and refinement of several experimental methods, which can spectroscopically determine the elementary excitations and correlation functions that determine material properties. Here we focus on the future experimental and theoretical trends of resonant inelastic x-ray scattering (RIXS), which is a remarkably versatile and rapidly growing technique for probing different charge, lattice, spin, and orbital excitations in quantum materials. We provide a forward-looking introduction to RIXS and outline how this technique is poised to deepen our insight into the nature of quantum materials and of their emergent electronic phenomena. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Electronically Coupled 2D Polymer/MoS 2 Heterostructures

Emergent quantum phenomena in electronically coupled two-dimensional heterostructures are central to next-generation optical, electronic, and quantum information applications. Tailoring electronic band gaps in coupled heterostructures would permit control of such phenomena and is the subject of significant research interest. Two-dimensional polymers (2DPs) offer a compelling route to tailored band structures through the selection of molecular constituents. However, despite the promise of synthetic flexibility and electronic design, fabrication of 2DPs that form electronically coupled 2D heterostructures remains an outstanding challenge. Here, we report the rational design and optimized synthesis of electronically coupled semiconducting 2DP/2D transition metal dichalcogenide van der Waals heterostructures, demonstrate direct exfoliation of the highly crystalline and oriented 2DP films down to a few nanometers, and present the first thickness-dependent study of 2DP/MoS 2 heterostructures. In this work, control over the 2DP layers reveals enhancement of the 2DP photoluminescence by two orders of magnitude in ultrathin sheets and an unexpected thickness-dependent modulation of the ultrafast excited state dynamics in the 2DP/MoS 2 heterostructure. These results provide fundamental insight into the electronic structure of 2DPs and present a route to tune emergent quantum phenomena in 2DP hybrid van der Waals heterostructures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Three-dimensional modeling of hyphal fusion, branching, and nutrient transport in filamentous fungi

Fungi exhibit behaviors distinct from other microbes. Filamentous fungi grow by extending complex networks of branched filaments collectively referred to as the mycelium. These networks can expand over large distances and traverse low-nutrient areas by translocating nutrients through the filament network. This spatial characteristic makes filamentous fungi crucial for soil ecosystems, supporting stable microbial communities and promoting plant growth. However, simulating these behaviors is complex. The elongated nature of fungal compartments results in different mechanical interactions compared to the commonly modeled spherical bacteria. These detailed hyphal mechanics require specialized consideration and are often excluded from conventional fungal simulation packages. Additionally, the extensive fungal networks in nature demand computationally intensive simulations, necessitating high-performance algorithms. Therefore, realistic fungi simulations require specialized software. Here, we introduce a fungal modeling expansion to the high-performance biological modelling and interface exchange (bmx) software suite. bmx leverages adaptive mesh refinement in AMReX for chemical diffusion and incorporates a full mechanical model for bacterial cells, accelerated by GPUs. By extending bmx to model filamentous particles, we demonstrate the formation of complex filament networks through interactions like hyphal branching and fusion (anastomosis). We show that the networks produced match real-world fungal structures through various metrics. This work supports computational studies of fungal growth dynamics and can be adapted to investigate the growth of other filamentous structures in biology or materials science. The expanded-BMX package is open-sourced and is available online.

Cell mechanics↗

DOE OSTI2024

Spontaneous emergence of straintronics effects and striped stacking domains in untwisted three-layer epitaxial graphene

Emergent electronic phenomena, from superconductivity to ferroelectricity, magnetism, and correlated many-body band gaps, have been observed in domains created by stacking and twisting atomic layers of Van der Waals materials. In graphene, emergent properties have been observed in ABC stacking domains obtained by exfoliation followed by expert mechanical twisting and alignment with the desired orientation, a process very challenging and nonscalable. Here, conductive atomic force microscopy shows in untwisted epitaxial graphene grown on SiC the surprising presence of striped domains with dissimilar conductance, a contrast that demonstrates the presence of ABA and ABC domains since it matches exactly the conductivity difference observed in ABA/ABC domains in twisted exfoliated graphene and calculated by density functional theory. The size and geometry of the stacking domains depend on the interplay between strain, solitons crossing, and shape of the three-layer regions. Interestingly, we demonstrate the growth of three-layer regions in which the ABA/ABC stacking domains self-organize in stable stripes of a few tens of nanometers. The growth-controlled production of isolated and stripe-shaped ABA/ABC domains open the path to fabricate quantum devices on these domains. These findings on self-assembly formation of ABA/ABC epitaxial graphene stripes on SiC without the need of time-consuming and nonscalable graphene exfoliation, alignment, and twisting provide different potential applications of graphene in electronic devices.

Rejhon, Martin (ORCID:000000017775487X)↗