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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Rapid In Situ Ligand‐Exchange Process Used to Prepare 3D PbSe Nanocrystal Superlattice Infrared Photodetectors

Abstract Colloidal semiconductor nanocrystals are important building blocks for low‐cost, solution‐processed electronic devices with tunable functionalities. Considerable progress is made in improving charge transport through nanocrystal films by exchanging long insulating ligands with shorter passivating ligands. To take full advantage of this strategy, it is equally important to fabricate close‐packed structures that reduce the average interparticle spacing. Yet it remains a challenge to retain long‐range, close‐packed order after ligand exchange. Here, a novel one‐step in situ ligand‐exchange method is demonstrated that enables rapid (5 min) ligand exchange of nanocrystal films, which are more than 50 layers thick. Using this simple and efficient method, it is shown that the face‐centered cubic ordering of 500 nm thick PbSe nanocrystal films is retained after ligand exchange from oleic acid to benzoic acid. Moreover, it is demonstrated that PbSe nanocrystal photodetectors with a well‐ordered structure have superior optoelectronic properties compared to disordered films; ordered films have a 16× higher responsivity of ≈0.25 A W −1 at 1 V and a 2× faster response time. As far as it is known, this is the first report to realize a rapid one‐step ligand exchange through a thick superlattice film with retention of long‐range order.

infrared detecton↗
DOE OSTI2022

Hydrodynamically Controlled Self‐Organization in Mixtures of Active and Passive Colloids

Abstract Active particles are known to exhibit collective behavior and induce structure in a variety of soft‐matter systems. However, many naturally occurring complex fluids are mixtures of active and passive components. The authors examine how activity induces organization in such multi‐component systems. Mixtures of passive colloids and colloidal micromotors are investigated and it is observed that even a small fraction of active particles induces reorganization of the passive components in an intriguing series of phenomena. Experimental observations are combined with large‐scale simulations that explicitly resolve the near‐ and far‐field effects of the hydrodynamic flow and simultaneously accurately treat the fluid–colloid interfaces. It is demonstrated that neither conventional molecular dynamics simulations nor the reduction of hydrodynamic effects to phoretic attractions can explain the observed phenomena, which originate from the flow field that is generated by the active colloids and subsequently modified by the aggregating passive units. These findings not only offer insight into the organization of biological or synthetic active–passive mixtures, but also open avenues to controlling the behavior of passive building blocks by means of small amounts of active particles.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Large-Area Periodic Arrays of Atomically Flat Single-Crystal Gold Nanotriangles Formed Directly on Substrate Surfaces

The advancement of nanoenabled wafer-based devices requires the establishment of core competencies related to the deterministic positioning of nanometric building blocks over large areas. Within this realm, plasmonic single-crystal gold nanotriangles represent one of the most attractive nanoscale components but where the formation of addressable arrays at scale has heretofore proven impracticable. In this work, a benchtop process is presented for the formation of large-area periodic arrays of gold nanotriangles. The devised growth pathway sees the formation of an array of defect-laden seeds using lithographic and vapor-phase assembly processes followed by their placement in a growth solution promoting planar growth and threefold symmetric side-faceting. The nanotriangles formed in this high-yield synthesis distinguish themselves in that they are epitaxially aligned with the underlying substrate, grown to thicknesses that are not readily obtainable in colloidal syntheses, and present atomically flat pristine surfaces exhibiting gold atoms with a close-packed structure. As such, they express crisp and unambiguous plasmonic modes and form photoactive surfaces with highly tunable and readily modeled plasmon resonances. The devised methods, hence, advance the integration of single-crystal gold nanotriangles into device platforms and provide an overall fabrication strategy that is adaptable to other nanomaterials.

42 ENGINEERING↗
DOE OSTI2022

An Anthradithiophene Donor Polymer for Organic Solar Cells with a Good Balance between Efficiency and Synthetic Accessibility

Over the past few years, the organic photovoltaics technology (OPV) has reached remarkable power conversion efficiencies (PCEs), mostly thanks to the advent of nonfullerene acceptors as well as to a high level of materials engineering. Yet, the complex materials syntheses behind these results ultimately limit technological readiness. The quest for scalable organic compounds offering high PCE and reasonably low synthetic complexity is a must to close the gap between laboratory R&D and commercial products. The synthesis and full characterization of a new conjugated polymer called PATTD is reported herein, based on a novel anthradithiophene as an electron–rich building block coupled with a commercially available dithienylbenzodithiophenedione as an electron–withdrawing comonomer. Its photovoltaic properties are studied in blends with IT–4F and IDIC as acceptors. PATTD:IT–4F–based photovoltaic devices exhibit a PCE approaching 10% and over 2300 h shelf–life stability. Finally, the PATTD scalability factor (SF), together with the PATTD–based photovoltaic performances, lead to a PCE/SF value equal to 0.297, placing such devices into the innermost circle of OPV materials, achieving one of the best compromises between efficiency and synthetic complexity and at the same time offering promising industrial perspectives.

14 SOLAR ENERGY↗
DOE OSTI2022

COMET: A Domain-Specific Compilation of High-Performance Computational Chemistry

The computational power increases over the past decades have greatly enhanced the ability to simulate chemical reactions and understand ever more complex transformations. Tensor contractions are the fundamental computational building block of these simulations. These simulations have often been tied to one platform and restricted in generality by the interface provided to the user. The expanding prevalence of accelerators and researcher demands necessitate a more general approach which is not tied to specific hardware or requires contortion of algorithms to specific hardware platforms. In this paper we present COMET, a domain-specific programming language and compiler infrastructure for tensor contractions targeting heterogeneous accelerators. We present a system of progressive lowering through multiple layers of abstraction and optimization that achieves up to 1.98×speedup for 30 tensor contractions commonly used in computational chemistry and beyond.

Mutlu, Erdal↗
DOE OSTI2021

Positive geometry, local triangulations, and the dual of the Amplituhedron

We initiate the systematic study of local positive spaces which arise in the context of the Amplituhedron construction for scattering amplitudes in planar maximally supersymmetric Yang-Mills theory. We show that all local positive spaces relevant for one-loop MHV amplitudes are characterized by certain sign-flip conditions and are associated with surprisingly simple logarithmic forms. In the maximal sign-flip case they are finite one-loop octagons. Particular combinations of sign-flip spaces can be glued into new local positive geometries. These correspond to local pentagon integrands that appear in the local expansion of the MHV one-loop amplitude. We show that, geometrically, these pentagons do not triangulate the original Amplituhedron space but rather its twin “Amplituhedron-Prime”. This new geometry has the same boundary structure as the Amplituhedron (and therefore the same logarithmic form) but differs in the bulk as a geometric space. On certain two-dimensional boundaries, where the Amplituhedron geometry reduces to a polygon, we check that both spaces map to the same dual polygon. Interestingly, we find that the pentagons internally triangulate that dual space. This gives a direct evidence that the chiral pentagons are natural building blocks for a yet-to-be discovered dual Amplituhedron.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Tropical amplitudes for colored Lagrangians

Recently a new formulation for scattering amplitudes in Tr(Φ 3 ) theory has been given based on simple combinatorial ideas in the space of kinematic data. This allows all-loop integrated amplitudes to be expressed as “curve integrals” defined using tropical building blocks — the “headlight functions”. This paper shows how the formulation extends to the amplitudes of more general Lagrangians. We will present a number of different ways of introducing tropical “numerator functions” that allow us to describe general Lagrangian interactions. The simplest family of these “tropical numerators” computes the amplitudes of interesting Lagrangians with infinitely many interactions. We also describe methods for tropically formulating the amplitudes for general Lagrangians. One uses a variant of “Wick contraction” to glue together numerator factors for general interaction vertices. Another uses a natural characterization of polygons on surfaces to give a novel combinatorial description of all possible diagrams associated with arbitrary valence interactions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

A unified neural-network framework for nucleon imaging from numerical simulations of QCD

Parton distributions encode the momentum-space structure and, in their generalizations, the spatial tomography of quarks and gluons inside hadrons, the building blocks of visible matter. We present a unified neural-network approach that learns these distributions directly from matrix elements calculated via numerical simulations of quantum chromodynamics (QCD) on the lattice by fitting two complementary inputs simultaneously: data matched to physical quantities via known momentum-space and coordinate-space formalisms. Utilizing data from both methods stabilizes the extraction and mitigates biases that can arise when either is used alone. We validate the method on controlled mock data and apply it to lattice-QCD matrix elements to extract parton distribution functions (PDFs). We show benefits of such an approach for determining the physical quantities. We further extend the framework to zero-skewness generalized parton distributions and demonstrate nucleon tomography within the same neural-network parameterization. Our results provide an adaptable and systematically improvable approach for extracting partonic distributions from Euclidean correlators. It can incorporate polarization, additional channels, and future experimental constraints from current and future facilities, such as the Electron-Ion Collider.

Hadronic Spectroscopy↗
DOE OSTI2024

Two-loop mixed QCD-electroweak amplitudes for Z+jet production at the LHC: bosonic corrections

Abstract We present a calculation of the bosonic contribution to the two-loop mixed QCD-electroweak scattering amplitudes forZ-boson production in association with one hard jet at hadron colliders. We employ a method to calculate amplitudes in the ’t Hooft-Veltman scheme that reduces the amount of spurious non-physical information needed at intermediate stages of the computation, to keep the complexity of the calculation under control. We compute all the relevant Feynman integrals numerically using the Auxiliary Mass Flow method. We evaluate the two-loop scattering amplitudes on a two-dimensional grid in the rapidity and transverse momentum of theZboson, which has been designed to yield a reliable numerical sampling of the boosted-Zregion. This result provides an important building block for improving the theoretical modelling of a key background for monojet searches at the LHC.

Physics↗
DOE OSTI2021

Exact-WKB, complete resurgent structure, and mixed anomaly in quantum mechanics on S 1

We investigate the exact-WKB analysis for quantum mechanics in a periodic potential, with N minima on S 1 . We describe the Stokes graphs of a general potential problem as a network of Airy-type or degenerate Weber-type building blocks, and provide a dictionary between the two. The two formulations are equivalent, but with their own pros and cons. Exact-WKB produces the quantization condition consistent with the known conjectures and mixed anomaly. The quantization condition for the case of N-minima on the circle factorizes over the Hilbert sub-spaces labeled by discrete theta angle (or Bloch momenta), and is consistent with ’t Hooft anomaly for even N and global inconsistency for odd N. By using Delabaere-Dillinger-Pham formula, we prove that the resurgent structure is closed in these Hilbert subspaces, built on discrete theta vacua, and by a transformation, this implies that fixed topological sectors (columns of resurgence triangle) are also closed under resurgence.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Transverse momentum-dependent heavy-quark fragmentation at next-to-leading order

The transverse momentum-dependent fragmentation functions (TMD FFs) of heavy (bottom and charm) quarks, which we recently introduced, are universal building blocks that enter predictions for a large number of observables involving final-state heavy quarks or hadrons. They enable the extension of fixed-order subtraction schemes to quasi-collinear limits, and are of particular interest in their own right as probes of the nonperturbative dynamics of hadronization. In this paper we calculate all TMD FFs involving heavy quarks and the associated TMD matrix element in heavy-quark effective theory (HQET) to next-to-leading order in the strong interaction. Our results confirm the renormalization properties, large-mass, and small-mass consistency relations predicted in our earlier work. We also derive and confirm a prediction for the large-z behavior of the heavy-quark TMD FF by extending, for the first time, the formalism of joint resummation to capture quark mass effects in heavy-quark fragmentation. Our final results in position space agree with those of a recent calculation by another group that used a highly orthogonal organization of singularities in the intermediate momentum-space steps, providing a strong independent cross check. As an immediate application, we present the complete quark mass dependence of the energy-energy correlator (EEC) in the back-to-back limit at $\mathcal{O}\left({\alpha}_s\right)$.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Scattering amplitudes for monopoles: pairwise little group and pairwise helicity

On-shell methods are particularly suited for exploring the scattering of electrically and magnetically charged objects, for which there is no local and Lorentz invariant Lagrangian description. In this paper we show how to construct a Lorentz-invariant S-matrix for the scattering of electrically and magnetically charged particles, without ever having to refer to a Dirac string. A key ingredient is a revision of our fundamental understanding of multi-particle representations of the Poincaré group. Surprisingly, the asymptotic states for electric-magnetic scattering transform with an additional little group phase, associated with pairs of electrically and magnetically charged particles. The corresponding “pairwise helicity” is identified with the quantized “cross product” of charges, e 1 g 2 - e 2 g 1 , for every charge-monopole pair, and represents the extra angular momentum stored in the asymptotic electromagnetic field. We define a new kind of pairwise spinor-helicity variable, which serves as an additional building block for electric-magnetic scattering amplitudes. We then construct the most general 3-point S-matrix elements, as well as the full partial wave decomposition for the 2 → 2 fermion-monopole S-matrix. In particular, we derive the famous helicity flip in the lowest partial wave as a simple consequence of a generalized spin-helicity selection rule, as well as the full angular dependence for the higher partial waves. Our construction provides a significant new achievement for the on-shell program, succeeding where the Lagrangian description has so far failed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

N-jettiness beam functions at N3LO

We present the first complete calculation for the quark and gluon N -jettiness ( $$ {\mathcal{T}}_N $$ T N ) beam functions at next-to-next-to-next-to-leading order (N 3 LO) in perturbative QCD. Our calculation is based on an expansion of the differential Higgs boson and Drell-Yan production cross sections about their collinear limit. This method allows us to employ cutting edge techniques for the computation of cross sections to extract the universal building blocks in question. The class of functions appearing in the matching coefficents for all channels includes iterated integrals with non-rational kernels, thus going beyond the one of harmonic polylogarithms. Our results are a key step in extending the $$ {\mathcal{T}}_N $$ T N subtraction methods to N 3 LO, and to resum $$ {\mathcal{T}}_N $$ T N distributions at N 3 LL' accuracy both for quark as well as for gluon initiated processes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Transverse momentum dependent PDFs at N3LO

We compute the quark and gluon transverse momentum dependent parton distribution functions at next-to-next-to-next-to-leading order (N 3 LO) in perturbative QCD. Our calculation is based on an expansion of the differential Drell-Yan and gluon fusion Higgs production cross sections about their collinear limit. This method allows us to employ cutting edge multiloop techniques for the computation of cross sections to extract these universal building blocks of the collinear limit of QCD. The corresponding perturbative matching kernels for all channels are expressed in terms of simple harmonic polylogarithms up to weight five. As a byproduct, we confirm a previous computation of the soft function for transverse momentum factorization at N 3 LO. Our results are the last missing ingredient to extend the q T subtraction methods to N 3 LO and to obtain resummed q T spectra at N 3 LL' accuracy both for gluon as well as for quark initiated processes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Collinear expansion for color singlet cross sections

We demonstrate how to efficiently expand cross sections for color-singlet production at hadron colliders around the kinematic limit of all final state radiation being collinear to one of the incoming hadrons. This expansion is systematically improvable and applicable to a large class of physical observables. We demonstrate the viability of this technique by obtaining the first two terms in the collinear expansion of the rapidity distribution of the gluon fusion Higgs boson production cross section at next-to-next-to leading order (NNLO) in QCD perturbation theory. Furthermore, we illustrate how this technique is used to extract universal building blocks of scattering cross section like the N-jettiness and transverse momentum beam function at NNLO.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Linking the singularities of cosmological correlators

Much of the structure of cosmological correlators is controlled by their singularities, which in turn are fixed in terms of flat-space scattering amplitudes. An important challenge is to interpolate between the singular limits to determine the full correlators at arbitrary kinematics. This is particularly relevant because the singularities of correlators are not directly observable, but can only be accessed by analytic continuation. In this paper, we study rational correlators — including those of gauge fields, gravitons, and the inflaton — whose only singularities at tree level are poles and whose behavior away from these poles is strongly constrained by unitarity and locality. We describe how unitarity translates into a set of cutting rules that consistent correlators must satisfy, and explain how this can be used to bootstrap correlators given information about their singularities. We also derive recursion relations that allow the iterative construction of more complicated correlators from simpler building blocks. In flat space, all energy singularities are simple poles, so that the combination of unitarity constraints and recursion relations provides an efficient way to bootstrap the full correlators. In many cases, these flat-space correlators can then be transformed into their more complex de Sitter counterparts. As an example of this procedure, we derive the correlator associated to graviton Compton scattering in de Sitter space, though the methods are much more widely applicable.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

The holographic entropy cone from marginal independence

The holographic entropy cone characterizes the relations between entanglement entropies for a spatial partitioning of the boundary spacetime of a holographic CFT in any state describing a classical bulk geometry. We argue that the holographic entropy cone, for an arbitrary number of parties, can be reconstructed from more fundamental data determined solely by subadditivity of quantum entropy. We formulate certain conjectures about graph models of holographic entanglement, for which we provide strong evidence, and rigorously prove that they all imply that such a reconstruction is possible. Our conjectures (except only for the weakest) further imply that the necessary data is remarkably simple. In essence, all one needs to know to reconstruct the holographic entropy cone, is a certain subset of the extreme rays of this simpler “subadditivity cone”, namely those which can be realized in holography. This recasting of the bewildering entanglement structure of geometric states into primal building blocks paves the way to distilling the essence of holography for the emergence of a classical bulk spacetime.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Extending the thermodynamic form factor bootstrap program: multiple particle-hole excitations, crossing symmetry, and reparameterization invariance

In this study, we further the thermodynamic bootstrap program which involves a set of recently developed ideas used to determine thermodynamic form factors of local operators in integrable quantum field theories. These form factors are essential building blocks for dynamic correlation functions at finite temperatures or non-equilibrium stationary states. In this work we extend this program in three ways. Firstly, we demonstrate that the conjectured annihilation pole axiom is valid in the low energy particle-hole excitations. Secondly, we introduce a crossing relation, which establishes a connection between form factors with different excitation content. Typically, the crossing relation is a consequence of Lorentz invariance, but due to the finite energy density of the considered states, Lorentz invariance is broken. Nonetheless a crossing relation involving excitations with both particles and holes can established using the finite volume representation of the thermodynamic form factors. Finally, we demonstrate that the thermodynamic form factors satisfy a reparameterization invariance, an invariance which encompasses crossing. Reparameterization invariance exploits the fact that the details of the representation of the thermodynamic state are unimportant. In the course of developing these results, we demonstrate the internal consistency of the thermodynamic form factor bootstrap program in a number of ways. Finally, we provide explicit computations of form factors of conserved charges and densities with crossed excitations and show our results can be used to infer information about thermodynamic form factors in the Lieb-Liniger model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗