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Results for “emergent property”

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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Quantifying Progress Across Different CMIP Phases With the ESMValTool

Abstract More than 40 model groups worldwide are participating in the Coupled Model Intercomparison Project Phase 6 (CMIP6), providing a new and rich source of information to better understand past, present, and future climate change. Here, we use the Earth System Model Evaluation Tool (ESMValTool) to assess the performance of the CMIP6 ensemble compared to the previous generations CMIP3 and CMIP5. While CMIP5 models did not capture the observed pause in the increase in global mean surface temperature between 1998 and 2013, the historical CMIP6 simulations agree well with the observed recent temperature increase, but some models have difficulties in reproducing the observed global mean surface temperature record of the second half of the twentieth century. While systematic biases in annual mean surface temperature and precipitation remain in the CMIP6 multimodel mean, individual models and high‐resolution versions of the models show significant reductions in many long‐standing biases. Some improvements are also found in the vertical temperature, water vapor, and zonal wind speed distributions, and root‐mean‐square errors for selected fields are generally smaller with reduced intermodel spread and higher average skill in the correlation patterns relative to observations. An emerging property of the CMIP6 ensemble is a higher effective climate sensitivity with an increased range between 2.3 and 5.6 K. A possible reason for this increase in some models is improvements in cloud representation resulting in stronger shortwave cloud feedbacks than in their predecessor versions.

Bock, L.↗
DOE OSTI2024

Simulating Global Terrestrial Carbon and Nitrogen Biogeochemical Cycles With Implicit and Explicit Representations of Soil Microbial Activity

Abstract Nutrient limitation is widespread in terrestrial ecosystems. Accordingly, representations of nitrogen (N) limitation in land models typically dampen rates of terrestrial carbon (C) accrual, compared with C‐only simulations. These previous findings, however, rely on soil biogeochemical models that implicitly represent microbial activity and physiology. Here we present results from a biogeochemical model testbed that allows us to investigate how an explicit versus implicit representation of soil microbial activity, as represented in the MIcrobial‐MIneral Carbon Stabilization (MIMICS) and Carnegie‐Ames‐Stanford Approach (CASA) soil biogeochemical models, respectively, influence plant productivity, and terrestrial C and N fluxes at initialization and over the historical period. When forced with common boundary conditions, larger soil C pools simulated by the MIMICS model reflect longer inferred soil organic matter (SOM) turnover times than those simulated by CASA. At steady state, terrestrial ecosystems experience greater N limitation when using the MIMICS‐CN model, which also increases the inferred SOM turnover time. Over the historical period, however, warming‐induced acceleration of SOM decomposition over high latitude ecosystems increases rates of N mineralization in MIMICS‐CN. This reduces N limitation and results in faster rates of vegetation C accrual. Moreover, as SOM stoichiometry is an emergent property of MIMICS‐CN, we highlight opportunities to deepen understanding of sources of persistent SOM and explore its potential sensitivity to environmental change. Our findings underscore the need to improve understanding and representation of plant and microbial resource allocation and competition in land models that represent coupled biogeochemical cycles under global change scenarios.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Organic-to-inorganic structural chirality transfer in a 2D hybrid perovskite and impact on Rashba-Dresselhaus spin-orbit coupling

Abstract Translation of chirality and asymmetry across structural motifs and length scales plays a fundamental role in nature, enabling unique functionalities in contexts ranging from biological systems to synthetic materials. Here, we introduce a structural chirality transfer across the organic–inorganic interface in two-dimensional hybrid perovskites using appropriate chiral organic cations. The preferred molecular configuration of the chiral spacer cations, R -(+)- or S -(−)-1-(1-naphthyl)ethylammonium and their asymmetric hydrogen-bonding interactions with lead bromide-based layers cause symmetry-breaking helical distortions in the inorganic layers, otherwise absent when employing a racemic mixture of organic spacers. First-principles modeling predicts a substantial bulk Rashba-Dresselhaus spin-splitting in the inorganic-derived conduction band with opposite spin textures between R - and S -hybrids due to the broken inversion symmetry and strong spin-orbit coupling. The ability to break symmetry using chirality transfer from one structural unit to another provides a synthetic design paradigm for emergent properties, including Rashba-Dresselhaus spin-polarization for hybrid perovskite spintronics and related applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Symmetry-protected electronic metastability in an optically driven cuprate ladder

Optically excited quantum materials exhibit non-equilibrium states with remarkable emergent properties, but these phenomena are usually transient, decaying on picosecond timescales and limiting practical applications. Advancing the design and control of non-equilibrium phases requires the development of targeted strategies to achieve long-lived, metastable phases. Here, in this study, we report the discovery of symmetry-protected electronic metastability in the model cuprate ladder Sr 14 Cu 24 O 41 . Using femtosecond resonant X-ray scattering and spectroscopy, we show that this metastability is driven by a transfer of holes from chain-like charge reservoirs into the ladders. This ultrafast charge redistribution arises from the optical dressing and activation of a hopping pathway that is forbidden by symmetry at equilibrium. Relaxation back to the ground state is, hence, suppressed after the pump coherence dissipates. Our findings highlight how dressing materials with electromagnetic fields can dynamically activate terms in the electronic Hamiltonian, and provide a rational design strategy for non-equilibrium phases of matter.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Fluctuating hydrodynamics of chiral active fluids

Active materials are characterized by continuous injection of energy at the microscopic level and typically cannot be adequately described by equilibrium thermodynamics. Here we study a class of active fluids in which equilibrium-like properties emerge when fluctuating and activated degrees of freedom are statistically decoupled, such that their mutual information is negligible. We analyse three paradigmatic systems: chiral active fluids composed of spinning frictional particles that are free to translate, oscillating granular gases and active Brownian rollers. In all of these systems, a single effective temperature generated by activity parameterizes both the equation of state and the emergent Boltzmann statistics. The same effective temperature, renormalized by velocity correlations, relates viscosities to steady-state stress fluctuations via a Green–Kubo relation. To rationalize these observations, we develop a theory for the fluctuating hydrodynamics of these non-equilibrium fluids and validate it through large-scale molecular dynamics simulations. Our work sheds light on the microscopic origin of odd viscosities and stress fluctuations characteristic of parity-violating fluids, in which mirror symmetry and detailed balance are broken.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Determining the gluonic gravitational form factors of the proton

The proton is one of the main building blocks of all visible matter in the Universe. Among its intrinsic properties are its electric charge, mass and spin. These properties emerge from the complex dynamics of its fundamental constituents—quarks and gluons—described by the theory of quantum chromodynamics. The electric charge and spin of protons, which are shared among the quarks, have been investigated previously using electron scattering. An example is the highly precise measurement of the electric charge radius of the proton. By contrast, little is known about the inner mass density of the proton, which is dominated by the energy carried by gluons. Gluons are hard to access using electron scattering because they do not carry an electromagnetic charge. Here we investigated the gravitational density of gluons using a small colour dipole, through the threshold photoproduction of the J/ψ particle. We determined the gluonic gravitational form factors of the proton from our measurement. Here we used a variety of models and determined, in all cases, a mass radius that is notably smaller than the electric charge radius. In some, but not all cases, depending on the model, the determined radius agrees well with first-principle predictions from lattice quantum chromodynamics. This work paves the way for a deeper understanding of the salient role of gluons in providing gravitational mass to visible matter.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Light-wave-controlled Haldane model in monolayer hexagonal boron nitride

In recent years, the stacking and twisting of atom-thin structures with matching crystal symmetry has provided a unique way to create new superlattice structures in which new properties emerge. In parallel, control over the temporal characteristics of strong light fields has allowed researchers to manipulate coherent electron transport in such atom-thin structures on sublaser-cycle timescales. Here we demonstrate a tailored light-wave-driven analogue to twisted layer stacking. Tailoring the spatial symmetry of the light waveform to that of the lattice of a hexagonal boron nitride monolayer and then twisting this waveform result in optical control of time-reversal symmetry breaking and the realization of the topological Haldane model in a laser-dressed two-dimensional insulating crystal. Further, the parameters of the effective Haldane-type Hamiltonian can be controlled by rotating the light waveform, thus enabling ultrafast switching between band structure configurations and allowing unprecedented control over the magnitude, location and curvature of the bandgap. This results in an asymmetric population between complementary quantum valleys that leads to a measurable valley Hall current, which can be detected by optical harmonic polarimetry. The universality and robustness of our scheme paves the way to valley-selective bandgap engineering on the fly and unlocks the possibility of creating few-femtosecond switches with quantum degrees of freedom.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Graphical Gaussian Process Regression Model for Aqueous Solvation Free Energy Prediction of Organic Molecules in Redox Flow Battery

The solvation free energy of organic molecules is a critical parameter in determining emergent properties such as solubility, liquid-phase equilibrium constants, and pKa and redox potentials in an organic redox flow battery. In this work, we present a machine learning (ML) model that can learn and predict the aqueous solvation free energy of an organic molecule using Gaussian process regression method based on a new molecular graph kernel. To investigate the performance of the ML model on electrostatic interaction, the nonpolar interaction contribution of solvent and the conformational entropy of solute in solvation free energy, three data sets with implicit or explicit water solvent models, and contribution of conformational entropy of solute are tested. We demonstrate that our ML model can predict the solvation free energy of molecules at chemical accuracy with a mean absolute error of less than 1 kcal/mol for subsets of the QM9 dataset and the Freesolv database. To solve the general data scarcity problem for a graph-based ML model, we propose a dimension reduction algorithm based on the distance between molecular graphs, which can be used to examine the diversity of the molecular data set. It provides a promising way to build a minimum training set to improve prediction for certain test sets where the space of molecular structures is predetermined.

25 ENERGY STORAGE↗
DOE OSTI2022

Challenges in synthesis of heterostructures

Developing the ability to reproducibly prepare materials drives the advancement of human technology. Trends in historical advances and extrapolation of current technologies suggest that the next logical step is developing the ability to control structure and composition at near atomic scales in device manufacturing to take advantage of emergent properties discovered in 2D materials and heterostructures. This article reviews a subset of synthetic approaches used to prepare heterostructures, outlining key reaction steps, and how experimental parameters are used to control which product forms. The positive attributes of each synthesis approach are discussed along with some of their limitations. The elemental reactant (MER) approach is discussed in more depth.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Effect of Hydrophilicity-Imparting Substituents on Exciton Delocalization in Squaraine Dye Aggregates Covalently Templated to DNA Holliday Junctions

Molecular aggregates exhibit emergent properties, including the collective sharing of electronic excitation energy known as exciton delocalization, that can be leveraged in applications such as quantum computing, optical information processing, and light harvesting. In a previous study, we found unexpectedly large excitonic interactions (quantified by the excitonic hopping parameter J m,n ) in DNA-templated aggregates of squaraine (SQ) dyes with hydrophilic-imparting sulfo and butylsulfo substituents. Here, we characterize DNA Holliday junction (DNA-HJ) templated aggregates of an expanded set of SQs and evaluate their optical properties in the context of structural heterogeneity. Specifically, we characterized the orientation of and J m,n between dyes in dimer aggregates of non-chlorinated and chlorinated SQs. Here, three new chlorinated SQs that feature a varying number of butylsulfo substituents were synthesized and attached to a DNA-HJ via a covalent linker to form adjacent and transverse dimers. Various characteristics of the dye, including its hydrophilicity (in terms of log P o/w ) and surface area, and of the substituents, including their local bulkiness and electron withdrawing capacity, were quantified computationally.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Interface creation on a mixed-terminated perovskite surface

In the field of complex oxide heterostructures, understanding of the initial substrate surface can be critical to fundamental studies regarding the development of emergent properties at the film–substrate interface. For this reason, a considerable amount of effort has gone into the development of techniques to achieve surfaces with single termination for a variety of perovskite single crystals. However, a decisive understanding of how an interface is created when epitaxial growth occurs on a mixed terminated surface remains lacking. Employing in situ synchrotron X-ray scattering during thin film growth by molecular beam epitaxy, we investigate the initial stages of growth on (LaAlO 3 )(Sr 2 AlTaO 6 ) (001) substrates with mixed termination. Using LaNiO 3 as a model system, we find that the surface layers of the substrate restructure during deposition such that while a NiO 2 monolayer is weakly bound, a LaO monolayer bonds strongly, effectively incorporating with (Al, Ta)O 2 from the surface and forming a La(Al, Ta)O 3 ultrathin film. <!--/abstract content--><!--fulltext content--> With regard to the synthesis of high-quality complex oxide heterostructures, it is important that the substrate meet an array of criteria related to the crystal structure, lattice parameter, thermodynamic properties, electrical and optical properties, and so on. In particular, the surface of the substrate should be atomically smooth and exhibit the step-terrace structure ideal for epitaxial thin film growth. Perovskite oxides with the formula ABO 3 have two possible (001) surfaces: AO (A-site termination) and BO 2 (B-site termination). The ability to consistently achieve one of these surface terminations on SrTiO 3 , i.e., TiO 2 , has helped SrTiO 3 become the predominant oxide in the field.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Efficient interlayer electron transfer in a MoTe 2 /WS 2 /MoS 2 trilayer heterostructure

Electron transfer and carrier dynamics in MoTe 2 /WS 2 /MoS 2 trilayer heterostructures are investigated by transient absorption and photoluminescence measurements. Monolayer flakes of MoTe 2 , WS 2 , and MoS 2 are obtained by mechanical exfoliation from their bulk crystals and are used to fabricate the heterostructures by a dry-transfer technique. Here, photoluminescence spectroscopic measurements indicate that the recombination of the MoS 2 and WS 2 intralayer excitons is significantly suppressed in the heterostructure, illustrating the efficient interlayer charge transfer processes. Layer-selective time-resolved differential reflectance measurements show that the electrons excited in MoTe 2 can transfer to MoS 2 within 0.3 ps. The transferred electrons show a long lifetime of several hundred picoseconds due to their slow recombination with the spatially separated holes that reside in MoTe 2 . Furthermore, the charge transfer and recombination processes are weakly dependent on the injected carrier density. These results demonstrate the feasibility of constructing van der Waals multilayer heterostructures involving the infrared-sensitive MoTe 2 with emergent properties and provide important information to quantify the performance of MoTe 2 - based devices.

2D materials↗
DOE OSTI2022

VERDI: VERsatile DIffractometer with wide-angle polarization analysis for magnetic structure studies in powders and single crystals

The VERsatile DIffractometer will set a new standard for a world-class magnetic diffractometer with versatility for both powder and single crystal samples and capability for wide-angle polarization analysis. The instrument will utilize a large single-frame bandwidth and will offer high-resolution at low momentum transfers and excellent signal-to-noise ratio. A horizontal elliptical mirror concept with interchangeable guide pieces will provide high flexibility in beam divergence to allow for a high-resolution powder mode, a high-intensity single crystal mode, and a polarized beam option. A major science focus will be quantum materials that exhibit emergent properties arising from collective effects in condensed matter. The unique use of polarized neutrons to isolate the magnetic signature will provide optimal experimental input to state-of-the-art modeling approaches to access detailed insight into local magnetic ordering.

36 MATERIALS SCIENCE↗