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At least 1,621 records · Page 90

Strain Relaxation and Relative Defect Density with Thickness in MBE-Grown Ge 0.85 Sn 0.15 on Ge(001)

Germanium–tin (GeSn) alloys are emerging as promising materials for mid-infrared optoelectronics and silicon-compatible photonic devices, owing to their tunable direct bandgap. However, the growth of high-quality GeSn films with high Sn content remains challenging due to strain-induced defect formation. In this study, we investigate the role of film thickness on strain-induced relaxation, defect density, and Sn segregation. A series of five samples with varying thicknesses and ∼15% Sn-containing GeSn layers were grown, ranging from the critical thickness for strain relaxation to the onset of Sn segregation. All GeSn samples were analyzed using X-ray diffraction reciprocal space mapping (XRD-RSM) to explore the evolution of strain-induced relaxation as a function of thickness. Photoluminescence measurements reveal that increasing the GeSn thickness enhances strain relaxation while reducing defect-related emission, indicating a decrease in effective defect density prior to reaching the threshold thickness of GeSn layer. At a thickness of ∼150 nm, the GeSn layer shows the onset of Sn segregation, evident in the XRD-RSM spectrum, marking the threshold thickness for Sn segregation. This work defines an effective growth window in terms of thickness (35 to 150 nm) for fabricating relaxed, defect-suppressed GeSn layers with 15% Sn content. These findings emphasize the crucial role of thickness control in balancing strain relaxation and defect suppression, advancing the fabrication of high-quality, high Sn-content relaxed GeSn using molecular beam epitaxy.

Defects↗

Influence of Carbon-Nitride Dot-Emitting Species and Evolution on Fluorescence-Based Sensing and Differentiation

Carbon dots have attracted widespread interest for sensing applications based on their low cost, ease of synthesis, and robust optical properties. We investigate structure–function evolution on multiemitter fluorescence patterns for model carbon-nitride dots (CNDs) and their implications on trace-level sensing. Hydrothermally synthesized CNDs with different reaction times were used to determine how specific functionalities and their corresponding fluorescence signatures respond upon the addition of trace-level analytes. Archetype explosives molecules were chosen as a testbed due to similarities in substituent groups or inductive properties (i.e., electron withdrawing), and solution-based assays were performed using ratiometric fluorescence excitation–emission mapping (EEM). Analyte-specific quenching and enhancement responses were observed in EEM landscapes that varied with the CND reaction time. We then used self-organizing map models to examine EEM feature clustering with specific analytes. Finally, the results reveal that interactions between carbon-nitride frameworks and molecular-like species dictate response characteristics that may be harnessed to tailor sensor development for specific applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The VATMOS-SR Mission Concept: DSMC Studies of the Gas Sampling

VATMOS-SR (Venus ATMOSpheric - Sample Return) is a small spacecraft mission concept that would return a gas sample from the upper atmosphere of Venus to Earth for scientific analysis. This could be the first sample return mission for an extra-terrestrial atmosphere and potentially the first sample return from an Earth-sized planet. The VATMOS-SR mission concept consists of a SmallSat atmospheric sampling probe (45 deg. sphere/cone geometry, <1 m diameter) that is designed to skim through the Venus upper atmosphere and acquire gas samples below the homopause altitude (around ~110 km altitude), where the different atmospheric gases are mixed. The velocity of the spacecraft where sampling would occur is expected to be between ~10.5 km/s and ~13.1 km/s, depending on the trajectory chosen. This presentation will discuss hypervelocity sampling in the upper atmosphere of Venus with respect to the VATMOS-SR mission concept. VATMOS-SR would enable critical atmospheric measurements to form a complete picture of how, why, and when Venus evolved to be so different from Earth and Mars. The abundances and isotopic compositions of volatile elements (such as N, C, S, O, and the noble gases) in planetary atmospheres record volatile delivery during accretion, outgassing from planetary interiors, and atmospheric loss to space. Precise and accurate determinations of volatile atmospheric signatures are the key to understanding the origins and geodynamical evolution of Venus compared to the other terrestrial planets. Hypersonic sampling poses unique technical and scientific challenges. To ensure it is possible to relate the composition of the sampled gases to the free stream atmospheric composition, large-scale numerical simulations are employed to model the flow through the VATMOS-SR sampling system. In particular, an emphasis is placed on quantifying noble gas isotopic fractionation that occurs during the sample acquisition and transfer process to determine how measured isotopic ratios of noble gases in the sample compared to actual isotopic ratios in the Venusian atmosphere. The Direct Simulation Monte Carlo (DSMC) code SPARTA, an open-source software package developed by Sandia National Laboratories, is used in this work. SPARTA, based on Bird’s DSMC method, is a molecular-level gas-kinetic technique. As SPARTA is able to model hypervelocity reacting flows in strong chemical and thermal non-equilibrium, this software package is well suited to determine relevant flow properties for the VATMOS-SR mission concept and to numerically quantify the expected level of elemental and/or isotopic fractionation in the sample acquired by VATMOS-SR. This presentation will show results from 3D simulations correlating the noble gas isotopic fractionation in the gas acquired at hypervelocity speeds to its ambient atmosphere value. In particular, emphasis will be placed on Xenon isotopes of masses 128 and 130, as precise measurements of that ratio would yield comparison to Earth’s atmosphere. Additionally, sensitivity studies that quantify the uncertainties due to the freestream parameters, as well as the modeling parameters, will be performed.

direct simulation Monte Carlo↗

Extragalactic Magnetism with SOFIA (SALSA Legacy Program) - V. First Results on the Magnetic Field Orientation of Galaxies

We present the analysis of the magnetic field (B-field) structure of galaxies measured with far-infrared (FIR) and radio (3 and 6 cm) polarimetric observations. We use the first data release of the Survey of extragALactic magnetiSm with SOFIA (SALSA) of 14 nearby (< 20 Mpc) galaxies with resolved (5′′ − 18′′; 90 pc–1 kpc) imaging polarimetric observations using SOFIA/HAWC+ from 53 to 214 μm. We compute the magnetic pitch angle (Ψ B ) profiles as a function of the galactocentric radius. We introduce a new magnetic alignment parameter (ζ) to estimate the disordered-to-ordered ratio of spiral B -fields. We find FIR and radio wavelengths to not generally trace the same B -field morphology in galaxies. The Ψ B profiles tend to be more ordered across all galactocentric radii in radio (ζ 6cm = 0.93 ± 0.03) than in FIR (ζ 154μm = 0.84 ± 0.14). For spiral galaxies, FIR B-fields are 2−75% more turbulent than the radio B -fields. For starburst galaxies, we find that FIR polarization is a better tracer of the B -fields along the galactic outflows than radio polarization. Our results suggest that the B -fields associated with dense, dusty, turbulent star-forming regions, those traced at FIR, are less ordered than warmer, less-dense regions, those traced at radio, of the interstellar medium. The FIR B -fields seem to be more sensitive to the activity of the star-forming regions and molecular clouds within a vertical height of few hundred pc in the disk of spiral galaxies than the radio B -fields.

SALSA↗

Simulation and Emulation of X-Ray Diffraction from Dynamic Compression Experiments

Many important aspects of the dynamic thermo-mechanical response of materials occur at the mesoscale, i.e. a physical scale of interactions smaller than what can be adequately described by homogenous behaviors, yet larger than the scale of the atomic lattice. Concurrent advancements in computational power, continuum theory, and experimental diagnostics are enabling unprecedented understanding of such interactions. However, we cannot develop a sufficient level of confidence in such mesoscale capability until the constitutive description of the underlying constituents is reliably representative of their actual physical behavior. Therefore, there is a strong need to combine experimental, modeling, and data-science techniques to validate models of the thermomechanical response of individual single crystals. One experimental diagnostic with high potential impact to shock physics and materials science is in-situ x-ray diffraction. This paper is primarily focused on simulation of x-ray diffraction in shock physics, but with an aim toward quantifying parametric uncertainty of simulation models. Here, we develop and demonstrate a data-science and model-driven approach to constrain the parameterization of continuum models of crystal lattice deformation associated with the shock response of crystalline materials. The framework is built around the connection between continuum hydrodynamic simulations of lattice deformation and a new Bragg diffraction simulation code, BarberShop. The dynamic deformation of a crystal lattice is modeled using the DiscoFlux model within an arbitrary Lagrangian-Eulerian hydrodynamic code, FLAG. These detailed continuum simulations of lattice deformation can be computationally slow, thus a statistical model is used to emulate the evolution of lattice deformation fields in time and across the considered model parameter space. Emulated lattice deformation fields can then be generated rapidly for any combination of physics model parameters. In turn, these fields can be fed into BarberShop to realize a rapid prediction of Bragg diffraction patterns associated with particular values of physics model parameters. The framework enables parameterization of the single crystal model to obtain Bragg diffraction patterns that most closely resemble a corresponding measurement. Furthermore, the framework naturally provides sensitivities of the lattice deformation to the physics parameters. We highlight the utility of this framework through the application to a synthetic closed-loop inverse problem leading to the parameterization of a single crystal material model. As a model problem, we consider the dynamic response of the energetic molecular crystal, cyclotrimethylenetrinitramine (or RDX), under dynamic compression induced by simulated flyer plate impact experiments.

36 MATERIALS SCIENCE↗

Isotopic Measurements of Organic Sulfonates From The Murchison Meteorite

Organic sulfonates and phosphonates have been extracted from the Murchison meteorite for stable isotope measurements. Preliminary stable isotope measurements of individual alkyl sulfonates, R-SO3H (R=C(sub n)H(sub 2n+l)), are shown. These compounds were found in aqueous extracts of Murchison. Both groups show trends similar to other homologous series of organic compounds indigenous to Murchison. Molecular abundances decrease with increasing carbon number, and all possible isomers at each carbon number (through C-4) are present. Carbon isotope measurements of the sulfonates show a decrease in the C-13/C-12 ratio with increasing carbon number. The overall objectives of this project are to obtain dime element carbon, hydrogen, and sulfur - intramolecular isotopic analyses of individual sulfonates, and isotopic measurement of carbon and hydrogen of the phosphonates as a group. The Murchison meteorite is the best characterized carbonaceous chondrite with respect to organic chemistry. The finding of organic sulfonates and phosphonates in Murchison is of interest because they are the first well-characterized series of sulfur and phosphorus containing organic compounds found in meteorites. Also, meteorites, comets, and interplanetary dust particles may have been involved in chemical evolution on the early Earth. Because of the critical role of organic phosphorus and sulfur in all living systems, it is particularly interesting to see examples of abiotic syntheses of these classes of compounds. The study of the isotopic composition of the sulfonates and phosphonates can yield insight into their possible interstellar origin as well as their mechanisms of synthesis in the early solar system. Previous isotopic analyses of other classes of organic compounds indigenous to meteorites, e.g., amino acids, carboxylic acids, and hydrocarbons indicate the possibility that interstellar molecules were incorporated into meteorite parent bodies. In these compounds the ratios of heavy to light isotopes of hydrogen (D/H), carbon (C-13/C-12), and nitrogen (N-15/N-14), are anomalous relative to bulk terrestrial and meteoritic values. In some cases, the D/H ratios approach those observed for molecules in interstellar clouds.

Cooper, G. W.↗

A Large-Magnitude Biological Source of H2 to the Archaean Atmosphere?

The appearance of photosynthetic microbial communities on Earth was a critical juncture in the chemical evolution of the oceans and atmosphere. The use of sunlight as an energy source frees life from a dependence on geochemical energy sources; global biospheric productivity, as well as the biological influence on planetary chemistry, can be greatly enhanced as a result. To understand the potential biogeochemical impacts of the transition to a photosynthetic biosphere, we examined chemical cycling in potential modern analogs of these Archaean photosynthetic communities - microbial mats from Baja California, Mexico. The primary role of photosynthetic members in the mat community is to extract reducing power (electrons) from water and use it to 'fix' carbon dioxide into organic carbon (biomolecules); however, when exposed to a simulated Archaean atmosphere of very low oxygen content, these organisms divert a substantial fraction of the captured reducing power into the production of molecular hydrogen. Globally, this mechanism of hydrogen production could have outstripped geologic sources by 2 to 4 orders of magnitude. A large-magnitude H2 flux to the environment offers the potential to enhance the global distribution and productivity of H2-consuming organisms, and also to contribute significantly to oxidation of the oceans and atmosphere by via escape to space.

Hoehler, Tori M.↗

Direct Simulation Monte Carlo Studies of the Gas Sampling for the VATMOS-SR Mission Concept

VATMOS-SR (Venus ATMOSpheric - Sample Return) is a small spacecraft mission concept which would return a gas sample from the upper atmosphere of Venus to Earth for scientific analysis. This could be the first sample return mission for an extra-terrestrial atmosphere, and potentially the first sample return from an Earth-sized planet. The VATMOS-SR mission concept consists of a SmallSat atmospheric sampling probe (45 deg. sphere/cone geometry, <1 m diameter) that is designed to skim through the Venus upper atmosphere and acquire gas samples below the homopause altitude (around ~110 km altitude), where the different atmospheric gases are mixed. The velocity of the spacecraft where sampling would occur is expected to be between ~10.5 km/s and ~13.1 km/s, depending on the trajectory chosen. This presentation will discuss hypervelocity sampling in the upper atmosphere of Venus, with respect to the VATMOS-SR mission concept. VATMOS-SR would enable critical atmospheric measurements to form a full picture of how, why, and when Venus evolved to be so different from Earth and Mars. The abundances and isotopic compositions of volatile elements (such as N, C, S, O and the noble gases) in planetary atmospheres record volatile delivery during accretion, outgassing from planetary interiors, and atmospheric loss to space. Precise and accurate determinations of atmospheric volatile signatures are the key to understanding the origins and geodynamical evolution of Venus compared to the other terrestrial planets. Hypersonic sampling poses unique technical and scientific challenges. To ensure it is possible to relate the composition of the sampled gases to the free stream atmospheric composition, large-scale numerical simulations are employed to model the flow through the VATMOS-SR sampling system. In particular, an emphasis is placed on quantifying noble gas isotopic fractionation that occurs during the sample acquisition and transfer process in order to determine how measured isotopic ratios of noble gases in the sample compare to actual isotopic ratios in the Venusian atmosphere. The Direct Simulation Monte Carlo (DSMC) code SPARTA, an open source software package developed by Sandia National Laboratories, is used in this work. SPARTA, based on Bird’s DSMC method, is a molecular-level gas-kinetic technique. As SPARTA is able to model hypervelocity reacting flows in strong chemical and thermal non-equilibrium, this software package is well suited to determine relevant flow properties for the VATMOS-SR mission concept, and to numerically quantify the expected level of elemental and/or isotopic fractionation in the sample acquired by VATMOS-SR. This presentation will show results from 3D simulations correlating the noble gas isotopic fractionation in the gas acquired at hypervelocity speeds to its ambient atmosphere value. In particular, emphasis will be placed at Xenon isotopes of masses 128 and 130, as precise measurements of that ratio would yield a comparison to Earth’s atmosphere. Additionally, sensitivity studies that quantify the uncertainties due to the freestream parameters as well as the modeling parameters will be performed.

direct simulation Monte Carlo↗

The birth and evolution of solvated electrons in the water

The photo-induced radiolysis of water is an elementary reaction in biology and chemistry, forming solvated electrons, OH radicals, and hydronium cations on fast time scales. Here, we use an optical-pump terahertz-probe spectroscopy setup to trigger the photoionization of water molecules with optical laser pulses at ~400 nm and then time-resolve the transient solvent response with broadband terahertz (THz) fields with a ~90 fs time resolution. We observe three distinct spectral responses. The first is a positive broadband mode that can be attributed to an initial diffuse, delocalized electron with a radius of (22 ± 1) Å, which is short lived (<200 fs) because the absorption is blue-shifting outside of the THz range. The second emerging spectroscopic signature with a lifetime of about 150 ps is attributed to an intermolecular mode associated with a mass rearrangement of solvent molecules due to charge separation of radicals and hydronium cations. After 0.2 ps, we observe a long-lasting THz signature with depleted intensity at 110 cm -1 that is well reproduced by ab initio molecular dynamics. We interpret this negative band at 110 cm -1 as the solvent cage characterized by a weakening of the hydrogen bond network in the first and second hydration shells of the cavity occupied by the localized electron.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Dynamic Control of Photocatalytic Proton Reduction through the Mechanical Actuation of a Hydrogel Host Matrix

This paper describes a photocatalytic hydrogen evolution system that is dynamically and reversibly responsive to the pH of the surrounding solution through actuation of a micro-hydrogel (microgel) matrix that hosts the photocatalysts (CdSe/CdS nanorods). Here, the reversible actuation occurs within 0.7 s (swelling) and 1.7 s (contraction). A ΔpH of 0.01 relative to the pK a of the tertiary amine on the microgel polymer (7.27) results in a reversible change in the average diameter of the microgel hosts by a factor of 2.5 and a change in the photocatalytic turnover frequency (TOF) by a factor of five. Kinetic isotope effect and photoluminescence quenching experiments reveal that the scavenging of the photoexcited hole by sulfite ions is the rate-limiting step and leads to the observed response of the TOF to pH through actuation of the microgel. Molecular dynamics simulations quantify a greater local concentration of sulfite hole scavengers for pH < pK a .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Elucidating Gas Reduction Effects of Organosilicon Additives in Lithium-Ion Batteries

Lithium-ion batteries (LIBs) with nonaqueous liquid electrolytes are prone to gas generation at elevated voltages and temperatures, degrading battery performance and posing serious safety risks. Organosilicon (OS) additives are an emerging candidate solution for gassing problems in LIBs, but a detailed understanding of their functional mechanisms remains elusive. In this work, we present a combined computational and experimental study to elucidate the gasreducing effects of OS additives. Cell volume measurements and gas chromatography–mass spectrometry reveal that OS additives can substantially reduce gas evolution in LIBs, particularly CO 2 regardless of source. Through density functional theory calculations, we identify multiple plausible pathways for CO 2 evolution, including (1) nucleophile-induced ring-opening of ethylene carbonate (EC) and the subsequent electro-oxidation and (2) direct electro-oxidation of lithium carbonate (Li 2 CO 3 ). Correspondingly, we find that OS additives function via two primary mechanisms: (1) scavenging of nucleophiles such as superoxide (O 2 •– ), peroxide (O 2 2– ), and carbonate ion (CO 3 2– ); (2) oligomerization with ethylene carbonate oxide ion and ethylene dicarbonate ion. Moreover, we discover that OS additives possess strong lithium coordination affinity, which helps further reduce the nucleophilic reaction energies and hence increases their nucleophile-scavenging efficiency. Finally, we provide a mechanistic interpretation for the enhanced gasreduction effects observed with fluorinated OS compounds, corroborated by surface analysis results from X-ray photoelectron spectroscopy. Our study offers the first molecular-level insights into how OS additives contribute to reduced gas formation in LIBs, paving the way for improved safety and performance of LIBs.

25 ENERGY STORAGE↗

Operando identification of site-dependent water oxidation activity on ruthenium dioxide single-crystal surfaces

Understanding the nature of active sites is central to controlling (electro)catalytic activity. Here we employed surface X-ray scattering coupled with density functional theory and surface-enhanced infrared absorption spectroscopy to examine the oxygen evolution reaction on RuO 2 surfaces as a function of voltage. At 1.5 V RHE , our results suggest that there is an –OO group on the coordinatively unsaturated ruthenium (Ru CUS ) site of the (100) surface (and similarly for (110)), but adsorbed oxygen on the Ru CUS site of (101). Density functional theory results indicate that the removal of –OO from the Ru CUS site, which is stabilized by a hydrogen bond to a neighbouring –OH (–OO–H), could be the rate-determining step for (100) (similarly for (110)), where its reduced binding on (100) increased activity. A further reduction in binding energy on the Ru CUS site of (101) resulted in a different rate-determining step (–O + H 2 O – (H + + e - ) → –OO–H) and decreased activity. Our study provides molecular details on the active sites, and the influence of their local coordination environment on activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Multi-Scale Modelling of the Bound Metal Deposition Manufacturing of Ti6Al4V

Nonlinear shrinkage of the metal part during manufacturing by bound metal deposition, both on the ground and under microgravity, is considered. A multi-scale physics-based approach is developed to address the problem. It spans timescales from atomistic dynamics on the order of nanoseconds to full-part shrinkage on the order of hours. This approach enables estimation of the key parameters of the problem, including the widths of grain boundaries, the coefficient of surface diffusion, the initial redistribution of particles during the debinding stage, the evolution of the microstructure from round particles to densely-packed grains, the corresponding changes in the total and chemical free energies, and the sintering stress. The method has been used to predict shrinkage at the levels of two particles, of the filament cross-section, of the sub-model, and of the whole green, brown, and metal parts.

Nonlinear shrinkage↗

Selective ion transport through hydrated micropores in polymer membranes

Abstract Ion-conducting polymer membranes are essential in many separation processes and electrochemical devices, including electrodialysis 1 , redox flow batteries 2 , fuel cells 3 and electrolysers 4,5 . Controlling ion transport and selectivity in these membranes largely hinges on the manipulation of pore size. Although membrane pore structures can be designed in the dry state 6 , they are redefined upon hydration owing to swelling in electrolyte solutions. Strategies to control pore hydration and a deeper understanding of pore structure evolution are vital for accurate pore size tuning. Here we report polymer membranes containing pendant groups of varying hydrophobicity, strategically positioned near charged groups to regulate their hydration capacity and pore swelling. Modulation of the hydrated micropore size (less than two nanometres) enables direct control over water and ion transport across broad length scales, as quantified by spectroscopic and computational methods. Ion selectivity improves in hydration-restrained pores created by more hydrophobic pendant groups. These highly interconnected ion transport channels, with tuned pore gate sizes, show higher ionic conductivity and orders-of-magnitude lower permeation rates of redox-active species compared with conventional membranes, enabling stable cycling of energy-dense aqueous organic redox flow batteries. This pore size tailoring approach provides a promising avenue to membranes with precisely controlled ionic and molecular transport functions.

Science & Technology - Other Topics↗

Molecular basis of P[II] major human rotavirus VP8* domain recognition of histo-blood group antigens

Initial cell attachment of rotavirus (RV) to specific cell surface glycan receptors, which is the essential first step in RV infection, is mediated by the VP8* domain of the spike protein VP4. Recently, human histo-blood group antigens (HBGAs) have been identified as receptors or attachment factors for human RV strains. RV strains in the P[4] and P[8] genotypes of the P[II] genogroup share common recognition of the Lewis b (Le b ) and H type 1 antigens, however, the molecular basis of receptor recognition by the major human P[8] RVs remains unknown due to lack of experimental structural information. Here, we used nuclear magnetic resonance (NMR) spectroscopy-based titration experiments and NMR-derived high ambiguity driven docking (HADDOCK) methods to elucidate the molecular basis for P[8] VP8* recognition of the Leb (LNDFH I) and type 1 HBGAs. We also used X-ray crystallography to determine the molecular details underlying P[6] recognition of H type 1 HBGAs. Unlike P[6]/P[19] VP8*s that recognize H type 1 HBGAs in a binding surface composed of an α-helix and a β-sheet, referred as the “βα binding site”, the P[8] and P[4] VP8*s bind Le b HBGAs in a previously undescribed pocket formed by the edges of two β-sheets, referred to as the “ββ binding site”. Importantly, the P[8] and P[4] VP8*s retain binding capability to non-Le b type 1 HBGAs using the βα binding site. The presence of two distinct binding sites for Le b and non-Le b HBGA glycans in the P[8] and P[4] VP8* domains suggests host-pathogen co-evolution under structural and functional adaptation of RV pathogens to host glycan polymorphisms. Assessment and understanding of the precise impact of this co-evolutionary process in determining RV host ranges and cross-species RV transmission should facilitate improved RV vaccine development and prediction of future RV strain emergence and epidemics.

59 BASIC BIOLOGICAL SCIENCES↗

Solar System Science With the Single Aperture Large Telescope for Universe Studies Space Observatory

Single Aperture Large Telescope for Universe Studies (SALTUS) is a NASA Astrophysics Probe Explorer (APEX)-class mission concept employing a robust far-infrared pointed space observatory. SALTUS comprises a 14-m inflatable reflector that provides 16× the sensitivity and 4× the angular resolution of Herschel, with a sunshield that radiatively cools the primary to 45 K, along with cryogenic detectors that collectively span the 34 to 660 μm far-infrared spectral range at high and moderate spectral resolutions. The high sensitivity and high spectral resolving power of the SALTUS heterodyne receivers enable both submillimeter and far-infrared observations of trace compounds comprising water and its isotopologues, hydrogen deuteride (HD), and a plethora of molecular species containing carbon, hydrogen, nitrogen, oxygen, phosphorus, or sulfur (CHNOPS), all of which are obscured by the Earth’s atmosphere. The high sensitivity and broadband spectral coverage of the SALTUS far-infrared grating spectrometer enables far-infrared observations of the lattice vibrational spectral signatures of ices and mineral grains contained within a wide variety of solar system targets, including comets, planetary atmospheres, near Enceladus’ plumes, and on the surfaces of icy moons, Jupiter trojans, centaurs, and Kuiper Belt objects. A key objective of SALTUS is to measure HDO∕H 2 O in both Jupiter family and Oort cloud comets. Additional observations will allow us to characterize the water torus around Saturn generated by its icy moon Enceladus, determine the source of stratospheric water in the giant planets, ascertain the time evolution of water on Venus, and search for H 2 O plumes on Europa, Ganymede, and Callisto. SALTUS will measure HD∕H 2 in all four giant planets to constrain models of their origin. SALTUS can also measure the abundance of CHNOPS-containing molecules and halides in the atmosphere of Venus and in the comae of comets. We review the extensive amount of solar system science achievable with SALTUS for both the Guaranteed Time Observation and the Guest Observer APEX mission observing programs.

Carrie M. Anderson↗

Programming Amphiphilic Peptoid Oligomers for Hierarchical Assembly and Inorganic Crystallization

Natural organisms make a wide variety of exquisitely complex, nano-, micro-, and macroscale structured materials in an energy-efficient and highly reproducible manner. During these processes, the information-carrying biomolecules (e.g., proteins, peptides, and carbohydrates) enable (1) hierarchical organization to assemble scaffold materials and execute high-level functions and (2) exquisite control over inorganic materials synthesis, generating biominerals whose properties are optimized for their functions. Inspired by nature, significant efforts have been devoted to developing functional materials that can rival those natural molecules by mimicking in vivo functions using engineered proteins, peptides, DNAs, sequence-defined synthetic molecules (e.g., peptoids), and other biomimetic polymers. Among them, peptoids, a new type of synthetic mimetics of peptides and proteins, have received particular attention because they combine the merits of both synthetic polymers (e.g., high chemical stability and efficient synthesis) and biomolecules (e.g., sequence programmability and biocompatibility). The lack of both chirality and hydrogen bonds in their backbone results in a highly designable peptoid-based system with reduced structural complexity and side chain-chemistry-dominated properties. Here in this Account, we present our recent efforts in this field by programming amphiphilic peptoid sequences for (1) the controlled self-assembly into different hierarchically structured nanomaterials with favorable properties and (2) manipulating inorganic (nano)crystal nucleation, growth, and assembly into superstructures. First, we designed a series of amphiphilic peptoids with controlled side chain chemistries that self-assembled into 1D highly stiff and dynamic nanotubes, 2D membrane-mimetic nanosheets, hexagonally patterned nanoribbons, and 3D nanoflowers. These crystalline nanostructures exhibited sequence-dependent properties and showed promise for different applications. The corresponding peptoid self-assembly pathways and mechanisms were also investigated by leveraging in situ atomic force microscopy studies and molecular dynamics simulations, which showed precise sequence dependency. Second, inspired by peptide- and protein-controlled formation of hierarchical inorganic nanostructures in nature, we developed peptoid-based biomimetic approaches for controlled synthesis of inorganic materials (e.g., noble metals and calcite), in which we took advantage of the substantial side chain chemistry of peptoids and investigated the relationship between the peptoid sequences and the morphology and growth kinetics of inorganic materials. For example, to overcome the challenges (e.g., complexity of protein- and peptide-folding, poor thermal and chemical stabilities) facing the area of protein- and peptide-controlled synthesis of inorganic materials, we recently reported the design of sequence-defined peptoids for controlled synthesis of highly branched plasmonic gold particles. Moreover, we developed a rule of thumb for designing peptoids that predictively enabled the morphological evolution from spherical to coral-shaped gold nanoparticles (NPs). With this Account, we hope to stimulate the research interest of chemists and materials scientists and promote the predictive synthesis of functional and robust materials through the design of sequence-defined synthetic molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Temperature and composition dependent screw dislocation mobility in austenitic stainless steels from large-scale molecular dynamics

Abstract Extensive molecular dynamics simulations are performed to determine screw dislocation mobility in austenitic Fe 0.7 Ni x Cr 0.3-x stainless steels as a function of temperature ranging from 100 to 1300 K, resolved shear stress from 30 to 140 MPa, and Ni composition from 0.0 to 30.0 at%. These mobility data are fitted to a linear mobility law with a nonzero stress offset, referred to as the threshold stress. We find that both the linear drag coefficient and the threshold stress increase with Ni composition. The drag coefficient increases with temperature, whereas the threshold stress decreases with temperature. Based on these calculations, we determine fitting functions for the linear solute drag coefficient as a function of temperature and composition. The mobility laws determined in this study may serve to inform dislocation dynamics simulations pertinent to dislocation network evolution at elevated temperatures for a wide composition range of austenitic stainless steels.

Chu, Kevin (ORCID:000000031929710X)↗