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DOE OSTI2019

Optimal Arrangements of Tetracene Molecule Pairs for Fast Singlet Fission

In search for a qualitative understanding of the effects of molecular packing on singlet fission (SF) rate, a simplified version of the frontier orbital model is described and illustrated on a pair of tetracene molecules. To identify all favorable physically accessible pair geometries, all significant local maxima of the square of the electronic matrix element for SF have been located within the six-dimensional space of possible arrangements of two rigid bodies, using a grid of over 4.7 × 10 8 pair geometries. Those at which the molecules interpenetrate were excluded using a hard-sphere model. The effects of intermolecular interaction on the SF energy balance and thus its rate constant k SF were approximated using Marcus theory at each of the maxima using the same simplified version of the frontier orbital model. Starting at these local maxima, the pair geometries were optimized for maximum k SF and the 21 best are reported along with their computed Davydov splitting and triplet biexciton binding energies. The optimal pair structures at the resulting maxima follow qualitative rules published previously and further elaborated here.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2004

Fluorescent Approaches to High Throughput Crystallography

X-ray crystallography remains the primary method for determining the structure of macromolecules. The first requirement is to have crystals, and obtaining them is often the rate-limiting step. The numbers of crystallization trials that are set up for any one protein for structural genomics, and the rate at which they are being set up, now overwhelm the ability for strictly human analysis of the results. Automated analysis methods are now being implemented with varying degrees of success, but these typically cannot reliably extract intermediate results. By covalently modifying a subpopulation, less than or = 1%, of a macromolecule solution with a fluorescent probe, the labeled material will add to a growing crystal as a microheterogeneous growth unit. Labeling procedures can be readily incorporated into the final stages of a macromolecules purification. The covalently attached probe will concentrate in the crystal relative to the solution, and under fluorescent illumination the crystals will show up as bright objects against a dark background. As crystalline packing is more dense than amorphous precipitate, the fluorescence intensity can be used as a guide in distinguishing different types of precipitated phases, even in the absence of obvious crystalline features, widening the available potential lead conditions in the absence of clear "bits." Non-protein structures, such as salt crystals, will not incorporate the probe and will not show up under fluorescent illumination. Also, brightly fluorescent crystals are readily found against less fluorescent precipitated phases, which under white light illumination may serve to obscure the crystals. Automated image analysis to find crystals should be greatly facilitated, without having to first define crystallization drop boundaries and by having the protein or protein structures all that show up. The trace fluorescently labeled crystals will also emit with sufficient intensity to aid in the automation of crystal alignment using relatively low cost optics, further increasing throughput at synchrotrons. This presentation will focus on the methodology for fluorescent labeling, the crystallization results, and the effects of the trace labeling on the crystal quality.

Minamitani, Elizabeth Forsythe↗

DOE OSTI2020

Deformation-enhanced hierarchical multiscale structure heterogeneity in a Pd-Si bulk metallic glass

Here, the multiscale structures in a Pd 82 Si 18 binary bulk metallic glass before and after deformation were studied using electron microscopies, high-energy synchrotron X-ray diffraction, and small-angle scattering techniques. The experimental results revealed an enhancement of hierarchical structure heterogeneities on multiple length scales after deformation. Hierarchical multiple shear bands of high number density were observed after bending, introducing complex but periodically distributed residual strain. Pair distribution function analysis revealed that the connectivity of the short-range clusters on the medium-range scale determines the packing density difference between the tension side and the compression side in the sample after bending. In-situ synchrotron X-ray diffraction study also revealed a transformation of connection modes among short-range clusters under uniaxial tension and compression, which is consistent with those of triaxial tension/compression parts upon bending in Pd 82 Si 18 glassy alloys. The nanoscale heterogeneities for metallic glasses after deformation observed by small-angle scattering and transmission electron microscopy may be attributed to the nanoscale amorphous phase separation and interacting multiple shear bands enhanced by plastic deformation. Our findings suggested that the enhancement of hierarchical heterogeneous structure on multiple length scales may explain the excellent plasticity of Pd-Si glassy alloys, deepening the understanding of structure-property relation during plastic deformation in metallic glasses.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Controlling Nanoparticle Orientations in the Self-Assembly of ‘Patchy’ Quantum Dot-Gold Heterostructural Nanocrystals

Self-assembly of nanocrystals is a promising route for creating macroscale materials that derive function from the properties of their nanoscale building blocks. While much progress has been made assembling nanocrystals into different superlattices, controlling the relative orientations of nanocrystals in those lattices remains a challenge. Here, we combine experiments with computer simulations to study the self-assembly of patchy heterostructural nanocrystals (HNCs), consisting of near-spherical quantum dots decorated with regular arrangements of small gold satellites, into close-packed superlattices with pronounced orientational alignment of HNCs. Our simulations indicate that the orientational alignment is caused by van der Waals interactions between gold patches and is sensitive to the interparticle distance in the superlattice. We demonstrate experimentally that the degree and type of orientational alignment can be controlled by changing ligand populations on HNCs. This study provides guidance for the design and fabrication of nanocrystal superlattices with enhanced structural control.

ZHu, Hua↗

DOE OSTI2018

Covalent Organic Frameworks as a Decorating Platform for Utilization and Affinity Enhancement of Chelating Sites for Radionuclide Sequestration

The potential consequences of nuclear events and the complexity of nuclear waste management motivate the development of selective solid-phase sorbents to provide enhanced protection. Herein, we show that two dimensional covalent organic frameworks (COFs) with unique structures possess all the traits to be well-suited as a platform for the deployment of highly efficient sorbents such that they exhibit remarkable performance, as demonstrated by uranium capture. The chelating groups laced on the open one dimensional channels exhibit exceptional accessibility, allowing significantly higher utilization efficiency. In addition, the two dimensional extended polygons packed closely in an eclipsed fashion bring chelating groups in adjacent layers parallel to each other, which may facilitate their cooperation, thereby leading to high affinity towards specific ions. As a result, the amidoxime functionalized COFs far outperform their corresponding amorphous analogues in terms of adsorption capacities, kinetics, and affinities

Sun, Qi↗

DOE OSTI2023

Structure and Magnetic Properties of Homoleptic Trivalent Tris(alkyl)lanthanides

Six new solvent-free, homoleptic paramagnetic tris(alkyl)lanthanides Ln{C(SiHMe 2 ) 3 } 3 (1Ln) and Ln{C(SiHMe 2 ) 2 Ph} 3 (2Ln) (Ln = Gd, Dy, and Er) were synthesized to investigate the magnetic properties of 4f organometallic compounds stabilized by secondary Ln←H–Si and benzylic interactions. The unit cell of 1Gd contains one independent molecule (Z = 2), while 1Dy and 1Er crystallize with four independent isostructural molecules per unit cell (Z = 16). In all molecules, as in other 1Ln compounds, the three tris(dimethylsilyl)methyl ligands form a trigonal planar LnC 3 core, and six secondary interactions involving Ln←H–Si bonding in Ln{C(SiHMe 2 ) 3 } 3 form above and below the equatorial plane. Two and five crystallographically independent molecules of each 2Ln (2Gd, Z = 8; 2Dy, Z = 20) form with three π-coordinated phenyl groups in addition to either one or two secondary Ln←H–Si interactions per molecule. The packing of these midseries organolanthanide compounds contrasts the single crystallographically unique molecules in previously reported La{C(SiHMe 2 ) 3 } 3 (1La, Z = 2, Z' = 1) and La{C(SiHMe 2 ) 2 Ph} 3 (2La, Z = 2, Z' = 1/3). 2La doped with 2Dy can adopt the crystallographic structure of 2La, which promotes magnetic properties, namely a higher χ m T value at low temperatures as well as stronger magnetic anisotropy. The ac susceptibility data for 10% 2Dy doped into 2La suggests slow relaxation at low temperatures with a relaxation barrier of ~45 K. The computed saturated magnetization of 1Er (M ≈ 4.5 μ B ) and 1Dy (M ≈ 6 μ B ) matches the experimental values, while the computed value for 2Dy better matches the value measured for 2Dy diluted in 2La (M ≈ 5 μ B ). Gas-phase calculations predict that the ground-state and first excited-state multiplet separations are larger for 1Er than 2Er, while the ordering for dysprosium is 1Dy > 2Dy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2020

Design of a Microgravity Hybrid Inflatable Airlock

Spacewalks, or extra-vehicular activities (EVAs), are a critical component of human space exploration for science activities and habitat construction and maintenance. For NASA's proposed lunar Gateway system, an airlock module is required for vehicle maintenance, repair, and exploration. Traditional airlock structures are fully metallic, with two chambers, known as an equipment lock and a crew lock. The larger volume, called the equipment lock, serves as the storage, logistics and electronics area, while the smaller volume, called the crew lock, serves as the volume to transition from the vacuum of space to the pressurized cabin. A traditional metallic structure design offers mass efficiency for these elements, but cannot offer volume efficiency. The potential to use an inflatable fabric pressure shell supplemented by a metallic support structure allows for efficiency in both mass and volume. Inflatable structures are being used for human habitable space modules, starting with the Bigelow Expandable Activities Module on the International Space Station. They are high-strength fabric-based structures that are compactly stowed for launch and then, once in space, they are expanded and rigidized with internal pressure. They provide significant launch volume savings over metallic structures. For Gateway, a hybrid airlock design is proposed with both metallic and inflatable structural elements, taking advantage of each material's capabilities. A metallic equipment lock serves as both a docking node and provides pressurized volume for pre-EVA activities including pre-breathe and suit donning/doffing. A rigid equipment lock offers stowage space during launch for integrated hardware and suits. Adding an integrated inflatable crew lock provides the volume required for EVAs with minimal use of launch volume. Using dual inflatable crew locks provides redundancy and the capability to move large pieces of equipment into and out of the vehicle for repair and maintenance. The inflatable crew lock is deflated and packaged in the launch shroud and expanded after installation on the Gateway. This packing capability allows additional volume to be added to the equipment lock and fully utilize the capability of the launch vehicle. This report outlines the work completed to design, analyze, and test the systems of a microgravity airlock with inflatable crew locks. In detail, it includes launch vehicles, structural sizing of the metallic equipment lock, the fabric layers of the inflatable crew lock, the internal structure of the crew lock, the space suit interface elements, the crew restraint system, the hatches and pass-throughs, the material and thermal elements, and the crew operations for the usage of the system. This paper is meant to offer a reference design for a hybrid microgravity airlock design for deep space human exploration.

Litteken, Douglas↗

NASA NTRS2020

Design of a Microgravity Hybrid Inflatable Airlock

Litteken, Douglas↗

DOE OSTI2016

A quantitative analysis of weak intermolecular interactions & quantum chemical calculations (DFT) of novel chalcone derivatives

The novel chalcone derivatives have widespread applications in material science and medicinal industries. The density functional theory (DFT) is used to optimized the molecular structure of the three chalcone derivatives (M-I, II, III). The observed discrepancies between the theoretical and experimental (X-ray data) results attributed to different environments of the molecules, the experimental values are of the molecule in solid state there by subjected to the intermolecular forces, like non-bonded hydrogen bond interactions, where as isolated state in gas phase for theoretical studies. The lattice energy of all the molecules have been calculated using PIXELC module in Coulomb –London –Pauli (CLP) package and is partitioned into corresponding coulombic, polarization, dispersion and repulsion contributions. Lattice energy data confirm and strengthen the finding of the X-ray results that the weak but significant intermolecular interactions like C-H…O, Π- Π and C-H… Π plays an important role in the stabilization of crystal packing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

Small Changes With Big Consequences: Swapping Two Atoms In Side Chains Changes Phenylene‐Ethynylene Packing And Fluorescence

Abstract Engineering the properties of conjugated materials in the solid state is an unsolved, ongoing challenge important to fundamental understanding of how non‐covalent interactions dictate packing and key properties, as well as the development of technologies based in organic optoelectronics. The most common design paradigm of such materials divide them into a “main chain” with extended conjugation, the chemical structure of which determines optoelectronic properties, and “side chains” not conjugated to the backbone, which provide solubility when they are long alkyl chains. This paper describes comparisons between phenylene‐ethynylene molecules in which slight changes to the structure of “side chains”—swapping hydrogen and fluorine atomic position on an aromatic ring—results in unexpectedly large changes in the solid‐state optical properties. In a pair of anisyl‐terminated three‐ring phenylene‐ethynylenes, switching the side chain arenes of benzyl esters from 2,4,6‐trifluoro to 2,3,6‐trifluoro results in a shift in fluorescence emission spectra of over 100 nm, as well as the opposite direction of force‐induced shifting of emission. Through a combination X‐ray crystal structures, electronic structure calculations, and comparisons with other derivatives, we describe how the 2,4,6‐trifluorinated side chains yield cofacial fluoroarene‐arene stacking interactions that twist the PE backbone out of conjugation, while the 2,3,6‐trifluoro side chains do not stack, instead yielding more coplanar PE backbones that form intermolecular aggregates. Overall, this work demonstrates how slight modifications to parts of conjugated materials normally considered ancillary to optoelectronic properties can determine their solid‐state properties, epitomizing the challenge of rational design but at the same time offering opportunities for materials discovery and improved understanding of non‐covalent interactions.

Sharber, Seth A.↗

DOE OSTI2018

In Situ X-Ray Studies of Crystallization Kinetics and Ordering in Functional Organic and Hybrid Materials

In-Situ and time-resolved X-ray scattering and diffraction is dedicated to yielding the change of structural information as the materials are processed or grown in a controlled environment. In this chapter, we introduce the use of in situ and time-resolved X-ray techniques to understand molecular packing, crystal orientation, and phase transformation during the synthesis and processing of functional organic semiconductors, organic nanowires, and hybrid perovskite materials.

Yang, Bin↗

DOE OSTI2014

Traveling waves in 2D hexagonal granular crystal lattices

This study describes the dynamic response of a two-dimensional hexagonal packing of uncompressed stainless steel spheres excited by localized impulsive loadings. The dynamics of the system are modeled using the Hertzian normal contact law. After the initial impact strikes the system, a characteristic wave structure emerges and continuously decays as it propagates through the lattice. Using an extension of the binary collision approximation for onedimensional chains, we predict its decay rate, which compares well with numerical simulations and experimental data. While the hexagonal lattice does not support constant speed traveling waves, we provide scaling relations that characterize the directional power law decay of the wave velocity for various angles of impact. Lastly, we discuss the effects of weak disorder on the directional amplitude decay rates.

2D Hexagonal↗

DOE OSTI2017

Are Water-lean Solvent Systems Viable for Post-Combustion CO 2 Capture?

Here, we present here an overview of water-lean solvents that compares their projected costs and performance to aqueous amine systems, emphasizing critical areas of study needed to evaluate their performance against their water-based brethren. The work presented her focuses on bridging these knowledge gaps. Because the majority of water-lean solvents are still at the lab scale, substantial studies are still needed to model their performance at scale. This presents a significant challenge as eachformulation has different physical and thermodynamic properties and behavior, and quantifying how these different properties manifest themselves in conventional absorber-stripper configurations, or identifying new configurations that are specific for a solvent’s signature behavior. We identify critical areas of study that are needed, and our efforts (e.g. custom infrastructure, molecular models) to predict, measure, and model these behaviors. Such findings are critical for determining the rheology required for heat exchanger design; absorber designs and packing to accommodate solvents with gradient changes (e.g. viscosity, contact angle, surface tension), and stripper configurations without direct steam utilization or water reflux. Another critical area of research need is to understand the molecular structure of the liquid interface and bulk as a function of CO 2 loading, and to assess whether conventional film theories accurately quantify solvent behavior, or if thermodynamic models adequately quantify activity coefficients of ions in solution. We conclude with an assessment of our efforts to aid in bridging the knowledge gaps in understanding water-lean solvents, and suggestions of what is needed to enable large-scale demonstrations to meet the United States Department of Energy’s year 2030 goal.

15 GEOTHERMAL ENERGY↗

DOE OSTI2025

Intermediate States Enable Keratin-like α-To-β Transformations in Strain-Responsive Synthetic Polypeptides

Nature’s fibrous proteins, such as α-keratin, achieve remarkable mechanical properties by undergoing strain-induced α-to-β conformational transitions. Inspired by these materials, we report a strategy for designing synthetic polypeptides that undergo similar transformations at elevated temperatures far exceeding keratin’s operational range. By employing helix-confined ring-opening polymerization (ROP) of N -carboxyanhydrides (NCAs) initiated by a short poly(γ-benzyl- L -glutamate) (PBLG) precursor, we synthesized poly( O -benzyl- L -serine) (PBLS) chains that adopt an α-helical structure yet transition into β-sheets upon heating. Compression molding at carefully chosen temperatures drives PBLS segments into an α-β intermediate state, characterized by relaxed intrachain hydrogen bonds and a hexagonal packing arrangement. Under mechanical strain, these intermediate states convert in situ into β-sheets, producing significant strain-hardening well below the spontaneous α-to-β temperature threshold. Further, this approach extends to polypeptides bearing different side chains, such as poly(S-benzyl- L -cysteine), demonstrating robust mechanical reinforcement across a wide temperature window up to ∼ 200 °C. In situ synchrotron X-ray analysis confirms that chain alignment, β-sheet formation, and domain growth occur stepwise during deformation. By harnessing the intermediate states and the supramolecular cooperativity conferred by compression-molded films, our method provides a versatile platform for developing next-generation polypeptide materials with tunable mechanical resilience and responsiveness─surpassing the temperature limitations of natural fibrous proteins and enabling potential applications demanding broad-temperature mechanical adaptability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2013

Energetics of vacancy segregation to symmetric tilt grain boundaries in hexagonal closed pack materials

Molecular static simulations of 190 symmetric tilt grain boundaries in hexagonal closed pack metals were used to understand the energetics of vacancy segregation, which is important for designing stable interfaces in harsh environments. Simulation results show that the local arrangements of grain boundaries and the resulting structural units have a significant influence on the magnitude of vacancy binding energies, and the site-to-site variation within each boundary is substantial. Comparing the vacancy binding energies for each site in different c/a ratio materials shows that the binding energy increases significantly with an increase in c/a ratio. For example, in the [12{sup ¯}10] tilt axis, Ti and Zr with c/a = 1.5811 have a lower vacancy binding energy than the Mg with c/a = 1.6299. Furthermore, when the grain boundary energies of all 190 boundaries in all three elements are plotted against the vacancy binding energies of the same boundaries, a highly negative correlation (r = −0.7144) is revealed that has a linear fit with a proportionality constant of −25 Å{sup 2}. This is significant for applications where extreme environmental damage generates lattice defects and grain boundaries act as sinks for both vacancies and interstitial atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Inhibition of FAM46/TENT5 activity by BCCIPα adopting a unique fold

The FAM46 (also known as TENT5) proteins are noncanonical poly(A) polymerases (PAPs) implicated in regulating RNA stability. The regulatory mechanisms of FAM46 are poorly understood. Here, we report that the nuclear protein BCCIPα, but not the alternatively spliced isoform BCCIPβ, binds FAM46 and inhibits their PAP activity. Unexpectedly, our structures of the FAM46A/BCCIPα and FAM46C/BCCIPα complexes show that, despite sharing most of the sequence and differing only at the C-terminal portion, BCCIPα adopts a unique structure completely different from BCCIPβ. The distinct C-terminal segment of BCCIPα supports the adoption of the unique fold but does not directly interact with FAM46. The β sheets in BCCIPα and FAM46 pack side by side to form an extended β sheet. A helix-loop-helix segment in BCCIPα inserts into the active site cleft of FAM46, thereby inhibiting the PAP activity. Our results together show that the unique fold of BCCIPα underlies its interaction with and functional regulation of FAM46.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Exceptional fracture toughness of CrCoNi-based medium- and high-entropy alloys at 20 kelvin

Medium- and high-entropy alloys based on the CrCoNi-system have been shown to display outstanding strength, tensile ductility and fracture toughness (damage-tolerance properties), especially at cryogenic temperatures. Here we examine the J Ic and (back-calculated) K JIc fracture toughness values of the face-centered cubic, equiatomic CrCoNi and CrMnFeCoNi alloys at 20 K. At flow stress values of ~1.5 GPa, crack-initiation K JIc toughnesses were found to be exceptionally high, respectively 235 and 415 MPa√m for CrMnFeCoNi and CrCoNi, with the latter displaying a crack-growth toughness K ss exceeding 540 MPa√m after 2.25 mm of stable cracking, which to our knowledge is the highest such value ever reported. Characterization of the crack-tip regions in CrCoNi by scanning electron and transmission electron microscopy reveal deformation structures at 20 K that are quite distinct from those at higher temperatures and involve heterogeneous nucleation, but restricted growth, of stacking faults and fine nanotwins, together with transformation to the hexagonal closed-packed phase. The coherent interfaces of these features can promote both the arrest and transmission of dislocations to generate respectively strength and ductility which strongly contributes to sustained strain hardening. Indeed, we believe that these nominally single-phase, concentrated solid-solution alloys develop their fracture resistance through a progressive synergy of deformation mechanisms, including dislocation glide, stacking-fault formation, nano-twinning and eventually in situ phase transformation, all of which serve to extend continuous strain hardening which simultaneously elevates strength and ductility (by delaying plastic instability), leading to truly exceptional resistance to fracture.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Density Functional Investigation of the Inclusion of Gold Clusters on a CH 3 S Self-Assembled Lattice on Au(111)

We employ first-principles density functional theoretical calculations to address the inclusion of gold (Au) clusters in a well-packed CH 3 S self-assembled lattice. We compute CH 3 S adsorption energies to quantify the energetic stability of the self-assembly and gold adsorption and dissolution energies to characterize the structural stability of a series of Au clusters adsorbed at the SAM-Au interface. Our results indicate that the inclusion of Au clusters with less than four Au atoms in the SAM-Au interface enhances the binding of CH 3 S species. In contrast, larger Au clusters destabilize the self-assembly. We attribute this effect to the low-coordinated gold atoms in the cluster. For small clusters, these low-coordinated sites have significantly different electronic properties compared to larger islands, which makes the binding with the self-assembly energetically more favorable. Our results further indicate that Au clusters in the SAM-Au interface are thermodynamically unstable and they will tend to dissolve, producing Au adatoms incorporated in the self-assembly in the form of CH 3 S-Au-SCH 3 species. This is due to the strong S-Au bond which stabilizes single Au adatoms in the self-assembly. Our results provide solid insight into the impact of adatom islands at the CH 3 S-Au interface.

Allen, Darnel J.↗