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DOE OSTI2023

Molecular Structure and Conformational Design of Donor‐Acceptor Conjugated Polymers to Enable Predictable Optoelectronic Property

Abstract Tuning the optoelectronic properties of donor‐acceptor conjugated polymers (D‐A CPs) is of great importance in designing various organic optoelectronic devices. However, there remains a critical challenge in precise control of bandgap through synthetic approach, since the chain conformation also affects molecular orbital energy levels. Here, D‐A CPs with different acceptor units are explored that show an opposite trend in energy band gaps with the increasing length of oligothiophene donor units. By investigating their chain conformation and molecular orbital energy, it is found that the molecular orbital energy alignment between donor and acceptor units plays a crucial role in dictating the final optical bandgap of D‐A CPs. For polymers with staggered orbital energy alignment, the higher HOMO with increasing oligothiophene length leads to a narrowing of the optical bandgap despite decreased chain rigidity. On the other hand, for polymers with sandwiched orbital energy alignment, the increased band gap with increasing oligothiophene length originates from the reduction of bandwidth due to more localized charge density distribution. Thus, this work provides a molecular understanding of the role of backbone building blocks on the chain conformation and bandgaps of D‐A CPs for organic optoelectronic devices through the conformation design and segment orbital energy alignment.

Cao, Zhiqiang↗

DOE OSTI2025

Improving Ionic Conformality Across Polymer Electrolyte|Electrode Interfaces

Maintaining uniform ionic transport at electrode|electrolyte interfaces, i.e., ionic conformality, remains challenging in polymer electrolyte (PE)-based solid-state batteries. Morphological conformality does not necessarily imply ionic conformality. In PEs, which typically consist of a mechanically supporting component and distinct ionically conductive components, the rearrangement or depletion of mobile ion-conductive domains at interfaces can disrupt ionic transport pathways. Such localized ionic depletion contributes to interfacial instability and capacity degradation in high-voltage lithium-metal batteries. Herein, an electrolyte design approach aimed at minimizing interfacial heterogeneities is demonstrated through compositional adjustments, characterized by spatially resolved structural and chemical X-ray techniques and NMR diffusometry to elucidate ion transport dynamics. This approach improves ionic conformality at electrode interfaces, enhancing cycling stability in Li||LiNi 0.8 Co 0.1 Mn 0.1 O 2 (NMC811) coin and pouch cells cycled at high voltages. These results contribute to understanding interfacial behaviors in multiphase PEs and inform strategies for improving stability across solid-state battery interfaces.

36 MATERIALS SCIENCE↗

DOE OSTI2024

One- and two-dimensional higher-point conformal blocks as free-particle wavefunctions in $$ {\textrm{AdS}}_3^{\otimes m} $$

Abstract We establish that all of the one- and two-dimensional global conformal blocks are, up to some choice of prefactor, free-particle wavefunctions in tensor products of AdS 3 or limits thereof. Our first core observation is that the six-point comb-channel conformal blocks correspond to free-particle wavefunctions on an AdS 3 constructed directly in cross-ratio space. This construction generalizes to blocks for a special class of diagrams, which are determined as free-particle wavefunctions in tensor products of AdS 3 . Conformal blocks for all the remaining topologies are obtained as limits of the free wavefunctions mentioned above. Our results show directly that the integrable models associated with all one- and two-dimensional conformal blocks can be seen as limits of free theory, and manifest a relation between AdS and CFT kinematics that lies outside of the standard AdS/CFT dictionary. We complete the discussion by providing explicit Feynman-like rules that can be used to work out blocks for all topologies, as well as a Mathematica notebook that allows simple computation of Casimir equations and series expansions for blocks, by requiring just an OPE diagram as input.

Physics↗

DOE OSTI2023

Dark matter from a conformal Dark Sector

We consider theories in which a dark sector is described by a Conformal Field Theory (CFT) over a broad range of energy scales. A coupling of the dark sector to the Standard Model breaks conformal invariance. While weak at high energies, the breaking grows in the infrared, and at a certain energy scale the theory enters a confined (hadronic) phase. One of the hadronic excitations can play the role of dark matter. We study a “Conformal Freeze-In” cosmological scenario, in which the dark sector is populated through its interactions with the SM at temperatures when it is conformal. In this scenario, the dark matter relic density is determined by the CFT data, such as the dimension of the CFT operator coupled to the Standard Model. We show that this simple and highly predictive model of dark matter is phenomenologically viable. The observed relic density is reproduced for a variety of SM operators (“portals”) coupled to the CFT, and the resulting models are consistent with observational constraints. The mass of the COFI dark matter candidate is predicted to be in the keV-MeV range.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Excited State Dynamics of a Conformationally Fluxional Copper Coordination Complex

The conversion of solar energy into chemical fuel represents a capstone goal of the 21st century and has the potential to supply terawatts of power in a globally distributed manner. However, the disparate time scales of photodriven charge separation (~fs) and steps in chemical reactions (~μs) represent an inherent bottleneck in solar-to-fuels technology. Here to address this discrepancy, we are developing earth-abundant coordination complexes that undergo light-induced conformational rearrangements such that charge separation (CS) is hastened, while charge recombination (CR) is slowed. To these ends, we report the preparation and characterization of a new series of conformationally fluxional copper coordination complexes that contain a twisted intramolecular charge transfer (TICT) fluorophore as part of their ligand scaffold. Structural and spectroscopic characterization of the Cu(I) and Cu(II) complexes formed with these ligands in their ground states establish oxidation state-dependent conformational dynamicity, while time-resolved emission and transient absorption spectroscopies define the photopysical parameters of photo-induced excited states. Building on initial reports with a related set of molecules, the improved ligand design presented here greatly simplifies the observed photophysics, effectively shutting down unwanted ligand-centered excited states previously observed. Finally, time-dependent density functional theory (TDDFT) analyses reveal an unusual metal-to-TICT electronic transition only reported once before, and though the formation of a CS state is not observed directly through experiments, TDDFT geometry optimizations in the excited states support the formation of transient Cu(II) CS species, lending credence to the potential success of our approach. These studies establish a clear model for the excited state dynamics at play in proof-of-concept systems and clarify key design parameters for future optimizations toward achieving long-lived CS via photoinduced conformational gating.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Independent Mutation of Two Bridging Carboxylate Ligands Stabilizes Alternate Conformers of the Photosynthetic O 2 -Evolving Mn 4 CaO 5 Cluster in Photosystem II

The O 2 -evolving Mn 4 CaO 5 cluster in Photosystem II is ligated by six carboxylate residues. One of these is D170 of the D1 subunit. This carboxylate bridges between one Mn ion (Mn4) and the Ca ion. A second carboxylate ligand is D342 of the D1 subunit. This carboxylate bridges between two Mn ions (Mn1 and Mn2). D170 and D342 are located on opposite sides of the Mn 4 CaO 5 cluster. Recently, it was shown that the D170E mutation perturbs both the intricate networks of H-bonds that surround the Mn 4 CaO 5 cluster and the equilibrium between different conformers of the cluster in two of its lower oxidation states, S 1 and S 2 , while still supporting O 2 evolution at approx. 50% the rate of wild-type. In this study, we show that the D342E mutation produces much the same alterations to the cluster’s FTIR and EPR spectra as D170E, while still supporting O 2 evolution at approx. 20% the rate of wild-type. Furthermore, the double mutation, D170E + D342E, behaves similarly to the two single mutations. We conclude that D342E alters the equilibrium between different conformers of the cluster in its S 1 and S 2 states in the same manner as D170E and perturbs the H-bond networks in a similar fashion. This is the second identification of a Mn 4 CaO 5 metal ligand whose mutation influences the equilibrium between the different conformers of the S 1 and S 2 states without eliminating O 2 evolution. Finally, this finding has implications for our understanding of the mechanism of O 2 formation in terms of catalytically active/inactive conformations of the Mn 4 CaO 5 cluster in its lower oxidation states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Conformational Isomerization of Imide Anions Governs Solvation and Transport in Water-in-Salt Electrolytes

The behavior of highly concentrated electrolytes departs radically from the dilute-solution theory, yet the molecular origin of this transformation remains unresolved. Here, we identify the conformational isomerization of molecular ions as a decisive, previously unrecognized control parameter governing structure and transport in crowded aqueous electrolytes. Across a series of fluorosulfonimide anions, we show that increasing concentration drives a collective shift from extended transoid to compact cisoid conformers, revealed by small-angle X-ray scattering, vibrational spectroscopy, pulsed-field gradient NMR, and molecular dynamics simulations. This conformational transition triggers a collapse of the hydrogen-bonded water network and the emergence of densely packed ionic domains with confined water, producing a qualitative change in Li+ transport from solvent-mediated diffusion to network-confined hopping. Anion size and asymmetry systematically tune the onset of this transition, demonstrating that molecular geometry dictates mesoscale organization and dynamics in the ion-rich regime. Our results establish ion conformation, not merely composition or coordination, as a fundamental thermodynamic variable in concentrated solutions, providing a chemical framework that unifies solvation structure and transport in water-in-salt electrolytes and suggesting new principles for designing dense ionic media.

Nguyen, Huong TD↗

DOE OSTI2026

Assessing the Impacts of Conformational Fluxionality on Copper(II/I) Electron Transfer Self-Exchange

Typical Cu(II/I) complexes exhibit hallmark structural changes during their electron transfer (ET) reactions that result from the (pseudo) Jahn-Teller distortions and changes in polarizability inherent to their d 10 / d 9 configurations. Given that such structural changes incur large reorganization energy penalties, slow the rates of ET are characteristic of these compounds. Notwithstanding, we recently reported a set of Cu(II/I) complexes that undergo significant and well-defined structural changes during their redox reactions yet exhibit rapid (> 10 5 M ‒1 s ‒1 ) ET self-exchange rate constants ( k 11 ). To explain these results we proposed a pre-equilibrium model in which inherent conformational fluxionality in one of the two oxidation states provides access to pathways involving lower reorganization energies during the ET event. Herein we report our results testing this hypothesis through the preparation and study of a homologous series of compounds exhibiting varying extents of con-formational fluxionality in the Cu(I) state. We characterize these compounds electrochemically, structurally, and by varia-ble temperature NMR spectroscopy to provide experimental evidence for increase fluxionality across the series. We then correlate the trend with increasing k 11 through NMR linewidth broadening experiments, further taking care to define the impacts of solvent impurities therein. Finally, the nature of the conformational rearrangements, and their relation to increased k 11 are explored computationally to reveal differential Boltzmann populations of conformers across the series. The cumulative results of these studies support a previously underappreciated strategy for overcoming barriers to slow ET kinetics: via the incorporation of conformational fluxionality.

Singh, Aditi↗

DOE OSTI2023

Chromophore carbonyl twisting in fluorescent biosensors encodes direct readout of protein conformations with multicolor switching

Fluorescent labeling of proteins is a powerful tool for probing structure-function relationships with many biosensing applications. Structure-based rules for systematically designing fluorescent biosensors require understanding ligand-mediated fluorescent response mechanisms which can be challenging to establish. We installed thiol-reactive derivatives of the naphthalene-based fluorophore Prodan into bacterial periplasmic glucose-binding proteins. Glucose binding elicited paired color exchanges in the excited and ground states of these conjugates. X-ray structures and mutagenesis studies established that glucose-mediated color switching arises from steric interactions that couple protein conformational changes to twisting of the Prodan carbonyl relative to its naphthalene plane. Mutations of residues contacting the carbonyl can optimize color switching by altering fluorophore conformational equilibria in the apo and glucose-bound proteins. A commonly accepted view is that Prodan derivatives report on protein conformations via solvatochromic effects due to changes in the dielectric of their local environment. Here we show that instead Prodan carbonyl twisting controls color switching. These insights enable structure-based biosensor design by coupling ligand-mediated protein conformational changes to internal chromophore twists through specific steric interactions between fluorophore and protein.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Structural basis of differential gene expression at eQTLs loci from high-resolution ensemble models of 3D single-cell chromatin conformations

Abstract Motivation Techniques such as high-throughput chromosome conformation capture (Hi-C) have provided a wealth of information on nucleus organization and genome important for understanding gene expression regulation. Genome-Wide Association Studies have identified numerous loci associated with complex traits. Expression quantitative trait loci (eQTL) studies have further linked the genetic variants to alteration in expression levels of associated target genes across individuals. However, the functional roles of many eQTLs in noncoding regions remain unclear. Current joint analyses of Hi-C and eQTLs data lack advanced computational tools, limiting what can be learned from these data. Results We developed a computational method for simultaneous analysis of Hi-C and eQTL data, capable of identifying a small set of nonrandom interactions from all Hi-C interactions. Using these nonrandom interactions, we reconstructed large ensembles (×105) of high-resolution single-cell 3D chromatin conformations with thorough sampling, accurately replicating Hi-C measurements. Our results revealed many-body interactions in chromatin conformation at the single-cell level within eQTL loci, providing a detailed view of how 3D chromatin structures form the physical foundation for gene regulation, including how genetic variants of eQTLs affect the expression of associated eGenes. Furthermore, our method can deconvolve chromatin heterogeneity and investigate the spatial associations of eQTLs and eGenes at subpopulation level, revealing their regulatory impacts on gene expression. Together, ensemble modeling of thoroughly sampled single-cell chromatin conformations combined with eQTL data, helps decipher how 3D chromatin structures provide the physical basis for gene regulation, expression control, and aid in understanding the overall structure-function relationships of genome organization. Availability and implementation It is available at https://github.com/uic-liang-lab/3DChromFolding-eQTL-Loci.

Du, Lin (ORCID:0009000289869812)↗

DOE OSTI2025

Unraveling emission line galaxy conformity at z ∼ 1 with DESI early data

Emission line galaxies (ELGs) are now the preeminent tracers of large-scale structure at z > 0.8 due to their high density and strong emission lines, which enable accurate redshift measurements. However, relatively little is known about ELG evolution and the ELG–halo connection, exposing us to potential modelling systematics in cosmology inference using these sources. In this paper, we use a variety of observations and simulated galaxy models to propose a physical picture of ELGs and improve ELG–halo connection modelling in a halo occupation distribution framework. We investigate Dark Energy Spectroscopic Instrument (DESI)-selected ELGs in COSMOS data, and infer that ELGs are rapidly star-forming galaxies with a large fraction exhibiting disturbed morphology, implying that many of them are likely to be merger-driven starbursts. We further postulate that the tidal interactions from mergers lead to correlated star formation in central–satellite ELG pairs, a phenomenon dubbed ‘conformity’. We argue for the need to include conformity in the ELG–halo connection using galaxy models such as IllustrisTNG, and by combining observations such as the DESI ELG autocorrelation, ELG cross-correlation with luminous red galaxies, and ELG–cluster cross-correlation. We also explore the origin of conformity using the UniverseMachine model and elucidate the difference between conformity and the well-known galaxy assembly bias effect.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Design of an Ara h 2 hypoallergen from conformational epitopes

Abstract Introduction Adverse reactions are relatively common during peanut oral immunotherapy. To reduce the risk to the patient, some researchers have proposed modifying the allergen to reduce IgE reactivity, creating a putative hypoallergen. Analysis of recently cloned human IgG from patients treated with peanut immunotherapy suggested that there are three common conformational epitopes for the major peanut allergen Ara h 2. We sought to test if structural information on these epitopes could indicate mutagenesis targets for designing a hypoallergen and evaluated the reduction in IgE binding via immunochemistry and a mouse model of passive cutaneous anaphylaxis (PCA). Methods X‐ray crystallography characterized the conformational epitopes in detail, followed by mutational analysis of key residues to modify monoclonal antibody (mAb) and serum IgE binding, assessed by ELISA and biolayer interferometry. A designed Ara h 2 hypoallergen was tested for reduced vascularization in mouse PCA experiments using pooled peanut allergic patient serum. Results A ternary crystal structure of Ara h 2 in complex with patient antibodies 13T1 and 13T5 was determined. Site‐specific mutants were designed that reduced 13T1, 13T5, and 22S1 mAbs binding by orders of magnitude. By combining designed mutations from the three major conformational bins, a hexamutant (Ara h 2 E46R, E89R, E97R, E114R, Q146A, R147E) was created that reduced IgE binding in serum from allergic patients. Further, in the PCA model where mice were primed with peanut allergic patient serum, reactivity upon allergen challenge was significantly decreased using the hexamutant. Conclusion These studies demonstrate that prior knowledge of common conformational epitopes can be used to engineer reduced IgE reactivity, an important first step in hypoallergen design.

Allergy↗

DOE OSTI2023

Extending the predictive power of perturbative QCD using the principle of maximum conformality and the Bayesian analysis

In addition to the evaluation of high-order loop contributions, the precision and predictive power of perturbative QCD (pQCD) predictions depends on two important issues: (1) how to achieve a reliable, convergent fixed-order series, and (2) how to reliably estimate the contributions of unknown higher-order terms. The recursive use of renormalization group equation, together with the Principle of Maximum Conformality (PMC), eliminates the renormalization scheme-and-scale ambiguities of the conventional pQCD series. The result is a conformal, scale-invariant series of finite order which also satisfies all of the principles of the renormalization group. In this paper we propose a novel Bayesian-based approach to estimate the size of the unknown higher order contributions based on an optimized analysis of probability distributions. We show that by using the PMC conformal series, in combination with the Bayesian analysis, one can consistently achieve high degree of reliability estimates for the unknown high order terms. Thus the predictive power of pQCD can be greatly improved. We illustrate this procedure for two pQCD observables: R e+e– and R τ , which are each known up to four loops in pQCD. Numerical analyses confirm that by using the scale-independent and more convergent PMC conformal series, one can achieve reliable Bayesian probability estimates for the unknown higher-order contributions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Constructing the infrared conformal generators on the fuzzy sphere

We investigate the conformal algebra on the fuzzy sphere, and in particular the generators of translations and special conformal transformations which are emergent symmetries in the infinite IR but are broken along the RG flow. We show how to extract these generators using the energy momentum tensor, which is complicated by the fact that one does not have a priori access to the energy momentum tensor of the CFT limit but rather must construct it numerically. We discuss and quantitatively analyze the main sources of corrections to the conformal generators due to the breaking of scale-invariance at finite energy, and develop efficient methods for removing these corrections. The resulting generators have matrix elements that match CFT predictions with accuracy varying from sub-percent level for the lowest-lying states up to several percent accuracy for states with dimension \sim 5 ∼ 5 with N=16 N = 16 fermions. We show that the generators can be used to accurately identify primary operators vs descendant operators in energy ranges where the spectrum is too dense to do the identification solely based on the approximate integer spacing within conformal multiplets.

Fardelli, Giulia (ORCID:0000000217998124)↗

DOE OSTI2024

Novel microbial based enzymatic CO2 fixation mechanisms: Conformational control of enzymatic reactivity

The broad, long-term goal of the research is to provide insight into the mechanism of novel carboxylation and electron bifurcation reactions as paradigms to study how enzyme utilized protein conformational change to protect reactive intermediates and/or control the pathway in a catalytic cycle. catalyzed by enzymes involved in bacterial alkene, ketone, and epoxide metabolism. We are examining two paradigms in which conformational change is a key mechanistic feature of 1) protecting reaction intermediates that are sensitive to breakdown in the presence of water and 2) directing electron flow in reactions that split electron pairs along two pathways in reactions that fine tune metabolic efficiency in microbial metabolism. Both paradigms are of key importance in defining the molecular determinants of reactions relevant to CO 2 capture and fuel upcycling. In the first paradigm the compounds acetone and bicarbonate are activated by the addition of phosphate creating reaction intermediates (phosphoenolacetone and carboxyphosphate) that are very sensitive to breakdown in the presence of water. We are studying the mechanism of how the enzyme protects these reactive intermediates from water by encapsulating them upon their formation within a hydrophobic protein channel leading to an enzyme active site approximately 40 Å away. In the second paradigm, we are examining how the direction of electron transfer reactions can be modulated through protein conformational change that alters either the difference driving force or distance or both between electron transfer pathways in enzymes that catalyze electron bifurcation. We are using a combination of enzyme kinetics, mass spectrometry, spectroscopy, and structural analysis through X-ray diffraction and scattering methods to characterize the mechanism of conformational changes along the catalytic path. Within the context of the mission of the Department of Energy and the core activities of the Energy Biosciences, the results obtained in the study will reveal new insights into the fundamentals of novel carboxylation / CO 2 capture chemical transformations and electron transfer reactions that equate to biological fuel upcycling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1982

Analysis of rotary balance data for the F-15 airplane including the effect of conformal fuel tanks

F-15 rotary balance data was analyzed, and the influence of control deflections, Reynolds number and airplane components, i.e., body, wing, horizontal and vertical tails, as well as conformal tanks, on the aerodynamics up to 90 degrees angle of attack are discussed. Steady state spin mode predictions using these data are presented, which show excellent correlation with spin tunnel and flight test results. Generally, the data shows damped yawing moment slopes with rotation at all angles of attack, and good control effectiveness. Differences in the rotary aerodynamics due to the addition of conformal tanks are minimal. The small differences in the region of the flat spin do, however, indicate that the resulting spin mode would be slightly flatter and faster for a conformal tank equipped airplane. The addition of conformal tanks make the airplane more departure susceptible.

Barnhart, B.↗

NASA NTRS1981

Mesh generation by conformal and quasiconformal mappings

It is pointed out that many recent advances in the finite-difference solution of elliptic equations have been limited to regions whose boundary contours coincide with coordinate lines of the Cartesian coordinate system. The reason for this is related to the fact that in the case of an arbitrary curvilinear coordinate system the original equation becomes much more complex. However, there is no added complexity if an orthogonal coordinate system is generated from a conformal mapping. In the present investigation, a finite difference method developed for the construction of conformal mappings has been generalized to construct quasi-conformal mappings. It is expected that the use of more sophisticated numerical algorithms could lead to improvements in both speed and accuracy. Quasi-conformal mappings have applications not only in the solution of elliptic equations but also in other areas such as orthogonal mesh generation on surfaces and the solution of certain fluid flow problems.

Mastin, C. W.↗

NASA NTRS1992

Evaluation of conformal and body-axis attitude information for spatial awareness

The traditional head-up display (HUD) used in most modern fighter aircraft presents attitude information that is both conformal to the outside world and aligned with the body-axis of the aircraft. The introduction of helmet-mounted display (HMD) technology into simulated and actual flight environments has introduced an interesting issue regarding the presentation of attitude information. This information can be presented conformally or relative to the aircraft's body-axis, but not both (except in the special case where the pilot's line of sight is directly matched with the aircraft's body-axis). The question addressed with this study was whether attitude information displayed in an HMD should be presented with respect to the real world (conformally) or to the aircraft's body-axis. To answer this, both conformal and body-axis attitude symbology were compared under simulated air combat situations. The results of this study indicated that the body-axis concept was a more effective HMD display. A detailed description of the flight task and results of this study will be presented.

Jones, Denise R.↗