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DOE OSTI2022

Ultrafast electron diffraction: Visualizing dynamic states of matter

Since the discovery of electron-wave duality, electron scattering instrumentation has developed into a powerful array of techniques for revealing the atomic structure of matter. Beyond detecting local lattice variations in equilibrium structures with the highest possible spatial resolution, recent research efforts have been directed toward the long-sought-after dream of visualizing the dynamic evolution of matter in real time. The atomic behavior at ultrafast timescales carries critical information on phase transition and chemical reaction dynamics, the coupling of electronic and nuclear degrees of freedom in materials and molecules, and the correlation among structure, function, and previously hidden metastable or nonequilibrium states of matter. Ultrafast electron pulses play an essential role in this scientific endeavor, and their generation has been facilitated by rapid technical advances in both ultrafast laser and particle accelerator technologies. Here this review presents a summary of the noteworthy developments in this field in the last few decades. The physics and technology of ultrafast electron beams is presented with an emphasis on the figures of merit most relevant for ultrafast electron diffraction experiments. Recent developments in the generation, manipulation, and characterization of ultrashort electron beams aimed at improving the combined spatiotemporal resolution of these measurements are discussed. The fundamentals of electron scattering from atomic matter and the theoretical frameworks for retrieving dynamic structural information from solid-state and gas-phase samples is described. Essential experimental techniques and several landmark works that have applied these approaches are also highlighted to demonstrate the widening applicability of these methods. Ultrafast electron probes with ever-improving capabilities, combined with other complementary photon-based or spectroscopic approaches, hold tremendous potential for revolutionizing our ability to observe and understand energy and matter at atomic scales.

43 PARTICLE ACCELERATORS↗

DOE OSTI2024

Superfast quarks in deuterium

An extension to our previous study on nuclear parton distribution functions (nPDFs) [Kim and Miller, Phys. Rev. C 106, 055202 (2022)] using light-front holographic quantum chromodynamics (LFHQCD) [Brodsky, de Teramond, Dosch, and Erlich, Phys. Rep. 584, 1 (2015)] is presented. We apply the effects of nucleon motion inside the nucleus (Fermi motion/smearing) to deuterium, extending our deuterium nPDFs to the superfast , 𝑥 > 1, region [Frankfurt and Strikman, Phys. Rep. 160, 235 (1988)] where we estimate our results to be reasonable up to 𝑥 ≈ 1.7. We utilize four different deuteron wave functions (AV18, NijmI, NijmII, Nijm93). We find that our model, with no additional new parameters, shows very good agreement with deuterium EMC ratio data obtained from the BONuS experiment [Fenker et al., Nucl. Instrum. Methods Phys. Res. A 592, 273 (2008); Baillie et al. (CLAS Collaboration), Phys. Rev. Lett. 108, 142001 (2012); Phys. Rev. Lett. 108, 199902(E) (2012); Tkachenko et al. (CLAS Collaboration), Phys. Rev. C 89, 045206 (2014); Phys. Rev. C 90, 059901(E) (2014); Griffioen et al., Phys. Rev. C 92, 015211 (2015)]. Looking beyond conventional nuclear physics, and in anticipation of 12 GeV experiments at Jefferson Lab, we use a LFHQCD ansatz to predict the contributions of an exotic six-quark state to the deuteron 𝐹 2 structure function, 𝐹$^D_2$, in the superfast region. We find that the effects of using other potentials are about the same magnitude as six-quark effects—both have small effects in 𝑥 < 1, but have significant contributions at 𝑥 > 1.

Physics↗

DOE OSTI2021

Biomembrane Structure and Material Properties Studied With Neutron Scattering

Cell membranes and their associated structures are dynamical supramolecular structures where different physiological processes take place. Detailed knowledge of their static and dynamic structures is therefore needed, to better understand membrane biology. The structure–function relationship is a basic tenet in biology and has been pursued using a range of different experimental approaches. In this review, we will discuss one approach, namely the use of neutron scattering techniques as applied, primarily, to model membrane systems composed of lipid bilayers. An advantage of neutron scattering, compared to other scattering techniques, is the differential sensitivity of neutrons to isotopes of hydrogen and, as a result, the relative ease of altering sample contrast by substituting protium for deuterium. This property makes neutrons an ideal probe for the study of hydrogen-rich materials, such as biomembranes. In this review article, we describe isotopic labeling studies of model and viable membranes, and discuss novel applications of neutron contrast variation in order to gain unique insights into the structure, dynamics, and molecular interactions of biological membranes. We specifically focus on how small-angle neutron scattering data is modeled using different contrast data and molecular dynamics simulations. We also briefly discuss neutron reflectometry and present a few recent advances that have taken place in neutron spin echo spectroscopy studies and the unique membrane mechanical data that can be derived from them, primarily due to new models used to fit the data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Iron-assisted growth of anisotropic ZnO nanostructures

Anisotropic nanostructures offer a promising pathway to modulate structure-function relationships of materials. However, the correlation between growth direction of high-quality anisotropic nanostructures, the synthesis conditions and mechanisms controlling their growth, and their magnetic and optical properties remain underexplored. In this study, we developed an iron-assisted anisotropic growth method to form zinc oxide nanostructures on the O-polar (0001̄) surface, resulting in two distinct ZnO-based nanostructures: hand-shaped nanostructures and truncated hexagonal nanopyramids. In contrast to most reports of anisotropic nanostructure synthesis, which primarily focus on morphology control through ligand-ligand interactions, the current study probes the effects of doping on anisotropic growth, and how doping, along with ligand-ligand interactions and facet-specific ligand binding, control nanostructure morphology. The reaction mechanisms leading to formation of these novel structures were thoroughly probed by systematically manipulating synthesis parameters. A two-step formation mechanism was identified: first, a hexagonal platform forms through an initial homogeneous nucleation process, followed by secondary heterogeneous nucleation, which results in metastable secondary nanostructures growing on the oxygen-rich template. Optical and magnetic properties of these Fe/ZnO nanostructures were characterized. Our findings provide a new strategy that uses a magnetic element as a dopant to build new nanostructures of ZnO with controllable size and shape growing on an oxygen-rich crystal plane. These materials could have applications in novel technologies where both optoelectronic and magnetic properties are of interest.

Xuan, Zhengxi↗

DOE OSTI2020

Self-assembly for electronics

Self-assembly, a process in which molecules, polymers, and particles are driven by local interactions to organize into patterns and functional structures, is being exploited in advancing silicon electronics and in emerging, unconventional electronics. Additionally, silicon electronics has relied on lithographic patterning of polymer resists at progressively smaller lengths to scale down device dimensions. Yet, this has become increasingly difficult and costly. Assembly of block copolymers and colloidal nanoparticles allows resolution enhancement and the definition of essential shapes to pattern circuits and memory devices. As we look to a future in which electronics are integrated at large numbers and in new forms for the Internet of Things and wearable and implantable technologies, we also explore a broader material set. Semiconductor nanoparticles and biomolecules are prized for their size-, shape-, and composition-dependent properties and for their solution-based assembly and integration into devices that are enabling unconventional manufacturing and new device functions.

36 MATERIALS SCIENCE↗

DOE OSTI2022

On the Statistics of Elsasser Increments in Solar Wind and Magnetohydrodynamic Turbulence

In this Letter we investigate the dependency with scale of the empirical probability distribution functions (PDF) of Elsasser increments using large sets of WIND data (collected between 1995 and 2017) near 1 au. The empirical PDF are compared to the ones obtained from high-resolution numerical simulations of steadily driven, homogeneous reduced MHD turbulence on a 2048 3 rectangular mesh. A large statistical sample of Alfvénic increments is obtained by using conditional analysis based on the solar wind average properties. The PDF tails obtained from observations and numerical simulations are found to have exponential behavior in the inertial range, with an exponential decrement that satisfies power laws of the form α l ∝ l –μ , where l is the scale size, with μ between 0.17 and 0.25 for observations and 0.43 for simulations. PDF tails were extrapolated assuming their exponential behavior extends to arbitrarily large increments in order to determine structure function scaling laws at very high orders. Our results point to potentially universal scaling laws governing the PDF of Elsasser increments and to an alternative approach to investigate high-order statistics in solar wind observations.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Strong Effect of Nonpolar Solvent Molecular Structure on CdSe Nanoplatelet Stacking

We report a drastic difference in stacking behavior of oleic acid-stabilized 4-monolayer (4 ML) CdSe nanoplatelets (NPLs) in toluene and methylcyclohexane (MCH), two nonpolar solvents that differ in the conformational flexibility of their molecules. Using liquid cell transmission electron microscopy (TEM) and small angle scattering (SAXS) techniques, we show that NPLs form microns-long ribbons consisting of 4 ML CdSe NPLs in toluene, the solvent widely used to form stable colloidal solutions of a broad range of quasi-spherical nanoparticles. In contrast, 4 ML CdSe NPLs are well dispersed in MCH. The difference in stacking behavior of NPLs in toluene and MCH suggests that the conformational flexibility of the solvent molecules, such as the ability to adopt multiple chair conformations, modulates nanoplatelet interactions. Molecular dynamics (MD) simulations reveal that solvent molecules subtly alter the structure of the organic ligand shell. These solvent-dependent changes propagate to the inorganic core, modulating the degree of CdSe nanoplatelet (NPL) twisting and, consequently, the properties of the nanoparticles. We show that toluene better solvates oleate ligands while MCH induces a bimodal oleate span distribution, which can lead to increased solubility of CdSe NPLs. In addition, the solvent can also influence the inorganic core, which, in turn, can modify the nanoparticle properties. We demonstrate that destabilization of toluene solution containing ribbons of 4 ML CdSe NPLs without CdS shells results in the formation of NPL assemblies with amplified spontaneous emission (ASE) with a low threshold of 14 µJ cm−2 that is comparable with that of CdSe/CdS core/shell NPLs. Our results emphasize that the solvent plays a major role in mediating interactions between NPLs and hence their processability for fabrication of functional structures.

CdSe↗

DOE OSTI2022

Strengthening the Security of Operational Technology: Understanding Contemporary Bill of Materials

The evolution of cyber-physical infrastructure has made its security more challenging. The last few years have witnessed a convergence of hardware and software segments in various domains, including operational technology (OT) which is responsible for carrying out critical tasks such as monitoring and controlling power grids, nuclear plants, transportation, and emergency services. Both hardware and software encapsulate numerous open source and proprietary subcomponents, making it crucial for end-users to understand the composition of the products they are using. For example, wind turbines incorporate thousands of lines of code (software) used for the turbine's design, planning, operation, and analytics in addition to the numerous hardware subcomponents that construct it. Due to the highly complex nature of software and hardware, knowledge of the components and subcomponents is required to mitigate cyber vulnerabilities and defend against cyberattacks. There has also been a transformation from a traditional linear supply chain into a global, dynamic, diverse, and interconnected system. The digitization of the supply chain makes it easier to find and exploit vulnerabilities. Critical infrastructures (e.g., power grids, oil, natural gas, water, and wastewater) rely on OT to function, and if the OT is compromised, equipment damage and potential interruption of services could result. A significant security measure to protect OT systems from disruption is to develop a supply chain bill of materials (BoM) corresponding to the software and hardware used in OT, along with attestations amongst vendors and asset owners. A supply chain BoM is a proactive way to understand the inherent vulnerabilities in the system and mitigate them in advance of being exploited. BoMs bolster the trust placed in the digital infrastructure and enhance software supply chain security by sustaining the management of component obsolescence and compliance, along with the seclusion of unsafe segments of a specific product. Adopting BoM tools is becoming increasingly important across various government sectors, as evidenced by the recent U.S. executive order on cybersecurity (NIST 2021). This paper aims to classify BoMs based on structure, functionality, component type, and architecture. The work also discusses case studies to further highlight the benefits of BoMs. In addition, it identifies missing pieces in existing BoM implementations so that future research may identify bounds on where it could expect to make improvements and directly enable researchers to identify promising areas for exploration. Further, the authors provide valuable recommendations to tool developers, researchers, and standardizing organizations (policymakers), additionally benefitting critical infrastructure owners and government executives. This aids in paving a path for future work, thereby, providing suggestions to determine a tool for consumers that best suit their needs.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Minimization of Disorder as a Key Design Principle for Natural Sizes of Light Harvesting 2 Complexes

The light harvesting 2 (LH2) complex of purple bacteria has excellent energy conversion efficiency. Clarifying the design principle behind such efficiency at the atomistic level is crucial for understanding its structure–function relationship and can be utilized for the design of artificial light harvesting systems. To this end, we conducted comprehensive computational investigation of the dynamical and statistical nature of electronic excited states of pigment molecules in a natural LH2 complex with 9-fold symmetry and its two non-natural in silico analogues with 6- and 12-fold symmetries. To ensure reliable and efficient all-atomistic molecular dynamics simulations, we combined a well established interpolation approach for the construction of the potential energy surface with a neural network machine learning approach. Outcomes of these calculations clarify that non-natural forms of LH2-type complexes have significantly larger quasistatic disorder than those for the natural one. In addition, non-natural systems have more disruptions of the hydrogen bonding, underscoring its crucial role for reducing the disorder. On the other hand, local environmental dynamics are relatively insensitive to the structural changes although there is moderate enhancement in the anharmonic or interatomic components for the synthetic ones. These findings based on all-atomistic simulations provide direct computational evidence that the structure and sizes of natural LH2 complexes are designed to minimize the energetic disorder. We analyze quantitative implications of these for the energy transferring capability of the LH2 complex.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Entanglement entropy production in deep inelastic scattering

Deep inelastic scattering (DIS) samples a part of the wave function of a hadron in the vicinity of the light cone. Lipatov constructed a spin chain which describes the amplitude of DIS in leading logarithmic approximation. Kharzeev and Levin proposed the entanglement entropy as an observable in DIS [Phys. Rev. D 95, 114008 (2017)], and suggested a relation between the entanglement entropy and parton distributions. Here we represent the DIS process as a local quench in Lipatov’s spin chain and study the time evolution of the produced entanglement entropy. We show that the resulting entanglement entropy depends on time logarithmically, $\mathcal{S}(t) = 1/3 ln(t/τ)$ with $τ = 1/m for 1/m ≤ t ≤ (mx)^{–1}$, where m is the proton mass and $\textit{x}$ is the Bjorken $\textit{x}$. The central charge c of Lipatov’s spin chain is determined here to be $\textit{c}$ = 1; using the proposed relation between the entanglement entropy and parton distributions, this corresponds to the gluon structure function growing at small $\textit{x}$ as $xG(x) ~ 1/x^{1/3}$.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Proton spin from small-x with constraints from the valence quark model

We apply the valence quark model [1] to constrain the non-perturbative initial condition for the small-x helicity evolution. The remaining free parameters are constrained by performing a global analysis akin to [2] to the available polarized small-x deep inelastic scattering data. A good description of the world data is obtained with only 8 free parameters. The model parameters are tightly constrained by the data, allowing us to predict the proton polarized structure function $g^p_1$ to be negative at small x. Furthermore, we obtain the small-x quark and gluon spins to give a contribution $\int^{0.1}_{10^{-5}} dx (\frac{1}{2}\Delta\Sigma + \Delta{G}) = 0.63 ± 0.10$ or $1.35 ± 0.16$ (or to the proton spin, depending on the applied running coupling prescription.

Color-class condensate↗

DOE OSTI2021

Spectator Proton Detection and Reconstruction in Deep Inelastic D(E,EPS) Scattering

A Radial Time Projection Chamber (RTPC) was designed and installed in Jefferson Lab's Hall B as part of the BONuS12 (Barely Off-shell Nucleon Structure) experiment. The goal of BONuS12 is to accurately measure the structure function of the neutron by scattering 11 GeV electrons and detecting them with the CLAS12 spectrometer. Deuterium gas was used as an effective neutron target, and the new RTPC was used to detect low momentum spectator protons. Protons follow a curved path in the 5 Tesla solenoid that is part of CLAS12, ionizing the He-CO2 gas in an annular drift region surrounding the target. These ionization electrons are radially drifted outwards, amplified using cylindrical GEM (Gaseous Electron Multiplication) foils and recorded using readout pads located along the entire outer face of the cylindrical detector. The particle track reconstruction software discussed in detail in this thesis uses the signals from these pads to build tracks, which are reconstructed into the drift region using the arrival times of the signals and the positions of the pads. The proton momentum is measured from the track?s curvature and thus used to extract information about the struck neutron. This thesis introduces the theory of spectator tagging as an effective strategy for measuring neutron structure, by minimizing nuclear effects in the absence of a free neutron target. Along with discussing the many detectors that make up the CLAS12 spectrometer, the RTPC will be covered in detail, along with the tracking software designed to interpret the electronic signals to rebuild the low-momentum particle tracks, and fit them to extract the relevant kinematics. The results of the software, and preliminary analysis will be shown in the final chapter, as well as the discussion of possible improvements which could be made to the tracking software.

Payette, David↗

DOE OSTI2023

Towards functionalized lignin and its derivatives for high-value material applications

In pursuit of low-carbon development, the production of diverse functional materials from renewable resources, especially lignocellulosic biomass, is of vital importance. Lignin is a major component of lignocellulose, and it is nature's only true high-volume aromatic polymer, which has the advantages of biodegradability, biocompatibility, and low acquisition cost. After modification by a variety of physicochemical strategies, it can be applied as an alternative to basic industrial materials, including polyurethanes, phenolic, and epoxy resins, which stands comparably to conventional synthetic polymers in terms of both performance and reduced cost. To further unlock the potential of lignin, an alluring opportunity is the exploitation of lignin for high-value materials, especially nanomaterials, that find extensive applications in energy and environment areas. This review provides a systematic summary and perspective of research that has been devoted to lignin transformation to high-value materials, ranging from industrially well-established engineering materials to the recently emerged nanomaterials that were used for energy and environment applications. Latest cutting-edge innovations on lignin modification, controlled depolymerization, and assembly during the last five years are summarized. Structure-function relationships of lignin materials in terms of their specific applications are analyzed. Furthermore, challenges and future opportunities for lignin conversion to high-value materials are also provided. We wish this review will stimulate further advances in lignin based high-value materials, and promote “waste” into “wealth”.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Theoretical evidence that root penetration ability interacts with soil compaction regimes to affect nitrate capture

Abstract Background and Aims Although root penetration of strong soils has been intensively studied at the scale of individual root axes, interactions between soil physical properties and soil foraging by whole plants are less clear. Here we investigate how variation in the penetration ability of distinct root classes and bulk density profiles common to real-world soils interact to affect soil foraging strategies. Methods We utilize the functional–structural plant model ‘OpenSimRoot’ to simulate the growth of maize (Zea mays) root systems with variable penetration ability of axial and lateral roots in soils with (1) uniform bulk density, (2) plow pans and (3) increasing bulk density with depth. We also modify the availability and leaching of nitrate to uncover reciprocal interactions between these factors and the capture of mobile resources. Key Results Soils with plow pans and bulk density gradients affected overall size, distribution and carbon costs of the root system. Soils with high bulk density at depth impeded rooting depth and reduced leaching of nitrate, thereby improving the coincidence of nitrogen and root length. While increasing penetration ability of either axial or lateral root classes produced root systems of comparable net length, improved penetration of axial roots increased allocation of root length in deeper soil, thereby amplifying N acquisition and shoot biomass. Although enhanced penetration ability of both root classes was associated with greater root system carbon costs, the benefit to plant fitness from improved soil exploration and resource capture offset these. Conclusions While lateral roots comprise the bulk of root length, axial roots function as a scaffold determining the distribution of these laterals. In soils with high soil strength and leaching, root systems with enhanced penetration ability of axial roots have greater distribution of root length at depth, thereby improving capture of mobile resources.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

High-Resolution Frequency-Domain Spectroscopic and Modeling Studies of Photosystem I (PSI), PSI Mutants and PSI Supercomplexes

Photosystem I (PSI) is one of the two main pigment–protein complexes where the primary steps of oxygenic photosynthesis take place. This review describes low-temperature frequency-domain experiments (absorption, emission, circular dichroism, resonant and non-resonant hole-burned spectra) and modeling efforts reported for PSI in recent years. In particular, we focus on the spectral hole-burning studies, which are not as common in photosynthesis research as the time-domain spectroscopies. Experimental and modeling data obtained for trimeric cyanobacterial Photosystem I (PSI 3 ), PSI 3 mutants, and PSI 3 –IsiA 18 supercomplexes are analyzed to provide a more comprehensive understanding of their excitonic structure and excitation energy transfer (EET) processes. Detailed information on the excitonic structure of photosynthetic complexes is essential to determine the structure–function relationship. We will focus on the so-called “red antenna states” of cyanobacterial PSI, as these states play an important role in photochemical processes and EET pathways. The high-resolution data and modeling studies presented here provide additional information on the energetics of the lowest energy states and their chlorophyll (Chl) compositions, as well as the EET pathways and how they are altered by mutations. We present evidence that the low-energy traps observed in PSI are excitonically coupled states with significant charge-transfer (CT) character. The analysis presented for various optical spectra of PSI 3 and PSI 3 -IsiA 18 supercomplexes allowed us to make inferences about EET from the IsiA 18 ring to the PSI 3 core and demonstrate that the number of entry points varies between sample preparations studied by different groups. In our most recent samples, there most likely are three entry points for EET from the IsiA 18 ring per the PSI core monomer, with two of these entry points likely being located next to each other. Therefore, there are nine entry points from the IsiA 18 ring to the PSI 3 trimer. We anticipate that the data discussed below will stimulate further research in this area, providing even more insight into the structure-based models of these important cyanobacterial photosystems.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Experimental scheme for polarizing boron nuclei

Unraveling the internal structure of hadrons and nuclei in terms of the quarks and gluons of quantum chromodynamics is a central focus of current nuclear physics research. Directly observing gluonic states in the nucleus would be groundbreaking and is an objective of the future Electron-Ion Collider (EIC). Over 30 years ago, Jaffe and Manohar [R. L. Jaffe and A. Manohar, Phys. Lett. B 223 , 218 (1989)] identified a new double-helicity flip structure function, directly sensitive to exotic gluons. They pointed out that this could be measured in inclusive high-energy electron scattering from a transversely polarized nuclear target with spin 𝐼 ≥ 1. Here, in this work, we identify the spin-3 nucleus boron-10 as a particularly interesting system to search for exotic gluons. Leveraging technical advances in atomic physics over the past decade, we outline an experimental scheme to directly optically pump a beam of stable boron atoms to polarize the nuclear spin. Technical challenges to realize a spin-polarized beam of boron-10 in the EIC are discussed. The proposed scheme will also polarize the 11 B nucleus, which could significantly enhance the proton-boron fusion cross section.

atomic spectra↗

DOE OSTI2023

Molecular determinants of cross-reactivity and potency by VH3-33 antibodies against the Plasmodium falciparum circumsporozoite protein

IGHV3-33 -encoded antibodies are prevalent in the human humoral response against the Plasmodium falciparum circumsporozoite protein (PfCSP). Among VH3-33 antibodies, cross-reactivity between PfCSP major repeat (NANP), minor (NVDP), and junctional (NPDP) motifs is associated with high affinity and potent parasite inhibition. However, the molecular basis of antibody cross-reactivity and the relationship with efficacy remain unresolved. Here, we perform an extensive structure-function characterization of 12 VH3-33 anti-PfCSP monoclonal antibodies (mAbs) with varying degrees of cross-reactivity induced by immunization of mice expressing a human immunoglobulin gene repertoire. We identify residues in the antibody paratope that mediate cross-reactive binding and delineate four distinct epitope conformations induced by antibody binding, with one consistently associated with high protective efficacy and another that confers comparably potent inhibition of parasite liver invasion. Our data show a link between molecular features of cross-reactive VH3-33 mAb binding to PfCSP and mAb potency, relevant for the development of antibody-based interventions against malaria.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Orientational Ordering within Semiconducting Polymer Fibrils

Abstract Due to a general paucity of suitable characterization methods, the internal orientational ordering of polymer fibrils has rarely been measured despite its importance particularly for semi‐conducting polymers. An emerging tool with sensitivity to bond orientation is polarized resonant soft X‐ray scattering (P‐RSoXS). Here, P‐RSoXS reveals the molecular arrangement within fibrils (if type I or type II fibrils), the extent of orientation in the fibril crystal, and an explicit crystal‐amorphous interphase. Neat films as well as binary blends with a fullerene derivative are characterized for three different polymers, that are prototypical materials widely used in organic electronics applications. Anisotropic P‐RSoXS patterns reveal two different fibril types. Analysis of the q ‐dependence of the anisotropy from simulated and experimental scattering patterns reveal that neat polymer fibrillar systems likely comprise more than two phases, with the third phase in addition to crystal and amorphous likely being an interphase with distinct density and orientation. Intriguingly, the fibril type correlates to the H‐ or J‐aggregation signature in ultraviolet‐visible (UV–vis) spectroscopy, revealing insight into the fibril formation. Together, the results will open the door to develop more sophisticated structure‐function relationships between chemical design, fibril type, formation pathways and kinetics, interfacial ordering, and eventually device functions.

Mukherjee, Subhrangsu↗