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All sourcesNASA NTRSDOE OSTI
NASA NTRS2011

The Primordial Inflation Explorer (PIXIE): A Nulling Polarimeter for Cosmic Microwave Background Observations

The Primordial Inflation Explorer (PIXIE) is a concept for an Explorer-class mission to measure the gravity-wave signature of primordial inflation through its distinctive imprint on the linear polarization of the cosmic microwave background. The instrument consists of a polarizing Michelson interferometer configured as a nulling polarimeter to measure the difference spectrum between orthogonal linear polarizations from two co-aligned beams. Either input can view the sky or a temperature-controlled absolute reference blackbody calibrator. Rhe proposed instrument can map the absolute intensity and linear polarization (Stokes I, Q, and U parameters) over the full sky in 400 spectral channels spanning 2.5 decades in frequency from 30 GHz to 6 THz (1 cm to 50 micron wavelength). Multi-moded optics provide background-limited sensitivity using only 4 detectors, while the highly symmetric design and multiple signal modulations provide robust rejection of potential systematic errors. The principal science goal is the detection and characterization of linear polarization from an inflationary epoch in the early universe, with tensor-to-scalar ratio r < 10..3 at 5 standard deviations. The rich PIXIE data set can also constrain physical processes ranging from Big Bang cosmology to the nature of the first stars to physical conditions within the interstellar medium of the Galaxy.

Kogut, Alan J.↗
DOE OSTI2025

Baryon fraction from the BAO amplitude: a consistent approach to parameterizing perturbation growth

Galaxy clustering constrains the baryon fraction Omega_b/Omega_m through the amplitude of baryon acoustic oscillations and the suppression of perturbations entering the horizon before recombination. This produces a different pre-recombination distribution of baryons and dark matter. After recombination, the gravitational potential responds to both components in proportion to their mass, allowing robust measurement of the baryon fraction. This is independent of new-physics scenarios altering the recombination background (e.g. Early Dark Energy). The accuracy of such measurements does, however, depend on how baryons and CDM are modeled in the power spectrum. Previous template-based splitting relied on approximate transfer functions that neglected part of information. We present a new method that embeds an extra parameter controlling the balance between baryons and dark matter in the growth terms of the perturbation equations in the CAMB Boltzmann solver. This approach captures the baryonic suppression of CDM prior to recombination, avoids inconsistencies, and yields a clean parametrization of the baryon fraction in the linear power spectrum, separating out the simple physics of growth due to the combined matter potential. We implement this framework in an analysis pipeline using Effective Field Theory of Large-Scale Structure with HOD-informed priors and validate it against noiseless LCDM and EDE cosmologies with DESI-like errors. The new scheme achieves comparable precision to previous splitting while reducing systematic biases, providing a more robust way to baryon-fraction measurements. In combination with BBN constraints on the baryon density and Alcock-Paczynski estimates of the matter density, these results strengthen the use of baryon fraction measurements to derive a Hubble constant from energy densities, with future DESI and Euclid data expected to deliver competitive constraints.

Crespi, Andrea [U. Waterloo (main); Waterloo U., I↗
NASA NTRS1994

An acoustic charge transport imager for high definition television applications

The primary goal of this research is to develop a solid-state television (HDTV) imager chip operating at a frame rate of about 170 frames/sec at 2 Megapixels/frame. This imager will offer an order of magnitude improvements in speed over CCD designs and will allow for monolithic imagers operating from the IR to UV. The technical approach of the project focuses on the development of the three basic components of the imager and their subsequent integration. The camera chip can be divided into three distinct functions: (1) image capture via an array of avalanche photodiodes (APD's); (2) charge collection, storage, and overflow control via a charge transfer transistor device (CTD); and (3) charge readout via an array of acoustic charge transport (ACT) channels. The use of APD's allows for front end gain at low noise and low operating voltages while the ACT readout enables concomitant high speed and high charge transfer efficiency. Currently work is progressing towards the optimization of each of these component devices. In addition to the development of each of the three distinct components, work towards their integration and manufacturability is also progressing. The component designs are considered not only to meet individual specifications but to provide overall system level performance suitable for HDTV operation upon integration. The ultimate manufacturability and reliability of the chip constrains the design as well. The progress made during this period is described in detail.

Hunt, W. D.↗
NASA NTRS2011

The Primordial Inflation Explorer (PIXIE) Mission

The Primordial Inflation Explorer (PIXIE) is an Explorer-class mission to map the absolute intensity and linear polarization of the cosmic microwave background and diffuse astrophysical foregrounds over the full sky from frequencies 30 GHz to 6 THz (I cm to 50 I-tm wavelength). PIXIE uses a polarizing Michelson interferometer with 2.7 K optics to measure the difference spectrum between two orthogonal linear polarizations from two co-aligned beams. Either input can view either the sky or a temperature-controlled absolute reference blackbody calibrator. The multimoded optics and high etendu provide sensitivity comparable to kilo-pixel focal plane arrays, but with greatly expanded frequency coverage while using only 4 detectors total. PIXIE builds on the highly successful COBEIFIRAS design by adding large-area polarization-sensitive detectors whose fully symmetric optics are maintained in thermal equilibrium with the CMB. The highly symmetric nulled design provides redundant rejection of major sources of systematic uncertainty. The principal science goal is the detection and characterization of linear polarization from an inflationary epoch in the early universe, with tensor-to-scalar ratio r much less than 10(exp -3). PIXIE will also return a rich data set constraining physical processes ranging from Big Bang cosmology, reionization, and large-scale structure to the local interstellar medium. Keywords: cosmic microwave background, polarization, FTS, bolometer

Kogut, Alan J.↗
DOE OSTI2023

Isolating the Source Region of Infrasound Travel Time Variability Using Acoustic Sensors on High-Altitude Balloons

High-altitude balloons carrying infrasound sensor payloads can be leveraged toward monitoring efforts to provide some advantages over other sensing modalities. On 10 July 2020, three sets of controlled surface explosions generated infrasound waves detected by a high-altitude floating sensor. One of the signal arrivals, detected when the balloon was in the acoustic shadow zone, could not be predicted via propagation modeling using a model atmosphere. Considering that the balloon’s horizontal motion showed direct evidence of gravity waves, we examined their role in infrasound propagation. Implementation of gravity wave perturbations to the wind field explained the signal detection and aided in correctly predicting infrasound travel times. Our results show that the impact of gravity waves is negligible below 20 km altitude; however, their effect is important above that height. The results presented here demonstrate the utility of balloon-borne acoustic sensing toward constraining the source region of variability, as well as the relevance of complexities surrounding infrasound wave propagation at short ranges for elevated sensing platforms.

47 OTHER INSTRUMENTATION↗
NASA NTRS1994

An acoustic charge transport imager for high definition television applications

The primary goal of this research is to develop a solid-state high definition television (HDTV) imager chip operating at a frame rate of about 170 frames/sec at 2 Megapixels per frame. This imager offers an order of magnitude improvement in speed over CCD designs and will allow for monolithic imagers operating from the IR to the UV. The technical approach of the project focuses on the development of the three basic components of the imager and their integration. The imager chip can be divided into three distinct components: (1) image capture via an array of avalanche photodiodes (APD's), (2) charge collection, storage and overflow control via a charge transfer transistor device (CTD), and (3) charge readout via an array of acoustic charge transport (ACT) channels. The use of APD's allows for front end gain at low noise and low operating voltages while the ACT readout enables concomitant high speed and high charge transfer efficiency. Currently work is progressing towards the development of manufacturable designs for each of these component devices. In addition to the development of each of the three distinct components, work towards their integration is also progressing. The component designs are considered not only to meet individual specifications but to provide overall system level performance suitable for HDTV operation upon integration. The ultimate manufacturability and reliability of the chip constrains the design as well. The progress made during this period is described in detail in Sections 2-4.

Hunt, W. D.↗
NASA NTRS2012

The Role of Lightning in Controlling Interannual Variability of Tropical Tropospheric Ozone and OH and its Implications for Climate

Nitrogen oxides (NO(x) = NO + NO2) produced by lightning make a major contribution to the production of the dominant tropospheric oxidants (OH and ozone). These oxidants control the lifetime of many trace gases including long-lived greenhouse gases, and control the source-receptor relationship of inter-hemispheric pollutant transport. Lightning is affected by meteorological variability, and therefore represents a potentially important tropospheric chemistry-climate feedback. Understanding how interannual variability (IAV) in lightning affects IAV in ozone and OH in the recent past is important if we are to predict how oxidant levels may change in a future warmer climate. However, lightning parameterizations for chemical transport models (CTMs) show low skill in reproducing even climatological distributions of flash rates from the Lightning Imaging Sensor (LIS) and the Optical Transient Detector (OTD) satellite instruments. We present an optimized regional scaling algorithm for CTMs that enables sufficient sampling of spatiotemporally sparse satellite lightning data from LIS to constrain the spatial, seasonal, and interannual variability of tropical lightning. We construct a monthly time series of lightning flash rates for 1998-2010 and 35degS-35degN, and find a correlation of IAV in total tropical lightning with El Nino. We use the IAV-constraint to drive a 9-year hindcast (1998-2006) of the GEOS-Chem 3D chemical transport model, and find the increased IAV in LNO(x) drives increased IAV in ozone and OH, improving the model fs ability to simulate both. Although lightning contributes more than any other emission source to IAV in ozone, we find ozone more sensitive to meteorology, particularly convective transport. However, we find IAV in OH to be highly sensitive to lightning NO(x), and the constraint improves the ability of the model to capture the temporal behavior of OH anomalies inferred from observations of methyl chloroform and other gases. The sensitivity of OH is explained using photochemical reaction rates which show a "magnification" effect of the initial lightning NO perturbation on OH primary production, HO(x) recycling, and OH loss frequencies. This influence on OH may represent a negative feedback, if lightning increases in a warming world..

Murray, Lee T.↗
NASA NTRS2013

SpF: Enabling Petascale Performance for Pseudospectral Dynamo Models

Pseudospectral (PS) methods possess a number of characteristics (e.g., efficiency, accuracy, natural boundary conditions) that are extremely desirable for dynamo models. Unfortunately, dynamo models based upon PS methods face a number of daunting challenges, which include exposing additional parallelism, leveraging hardware accelerators, exploiting hybrid parallelism, and improving the scalability of global memory transposes. Although these issues are a concern for most models, solutions for PS methods tend to require far more pervasive changes to underlying data and control structures. Further, improvements in performance in one model are difficult to transfer to other models, resulting in significant duplication of effort across the research community.We have developed an extensible software framework for pseudospectral methods called SpF that is intended to enable extreme scalability and optimal performance. High-level abstractions provided by SpF unburden applications of the responsibility of managing domain decomposition and load balance while reducing the changes in code required to adapt to new computing architectures. The key design concept in SpF is that each phase of the numerical calculation is partitioned into disjoint numerical kernels that can be performed entirely in-processor. The granularity of domain-decomposition provided by SpF is only constrained by the data-locality requirements of these kernels. SpF builds on top of optimized vendor libraries for common numerical operations such as transforms, matrix solvers, etc., but can also be configured to use open source alternatives for portability. SpF includes several alternative schemes for global data redistribution and is expected to serve as an ideal testbed for further research into optimal approaches for different network architectures.In this presentation, we will describe the basic architecture of SpF as well as preliminary performance data and experience with adapting legacy dynamo codes. We will conclude with a discussion of planned extensions to SpF that will provide pseudospectral applications with additional flexibility with regard to time integration, linear solvers, and discretization in the radial direction.

Pseudospectral (PS)↗
DOE OSTI2020

Evaluating turbulence models at high energy densities

The RESHOCK campaign at Lawrence Livermore National Laboratory has been working on increasing our understanding of the evolution of turbulent, unstable plasma interfaces which are applicable in various HED applications including ICF implosions. A common approach to model such interfaces involves the use of Renolds-Averaged-Navier-Stokes (RANS) models whose parameters have been constrained by theory and experiments. These parameter sets are not unique and the applicability of one set of tuned model parameters to systems with differing shock strengths or material densities has not been well tested. Our new NIF experiments, along with related studies of turbulent shear flows, provide data and model validation for plasma interfaces in the HED regime. Our experiments measure mixing-layer width at an unstable interface in the plasma regime and are specifically designed to challenge mix models of the Reynolds-Averaged-Navier-Stokes (RANS) type where turbulence is assumed to be fully developed, i.e. the flow exhibits a broad spectrum of length scales without memory of the initial condition.4 We utilize precise control of the initial interface conditions (densities on both sides of the interface, an initial rippled perturbation pattern consisting of equally weighted wavelengths between 10 and 20 microns, and initial material compositions) along with a repeatable drive history

36 MATERIALS SCIENCE↗
NASA NTRS2008

Large Space Optics: From Hubble to JWST and Beyond

If necessity truly is the mother of invention, then advances in lightweight space mirror technology have been driven by launch vehicle mass and volume constraints. In the late 1970 s, at the start of Hubble development, the state of the art in ground based telescopes was 3 to 4 meter monolithic primary mirrors with masses of 6000 to 10,000 kg - clearly too massive for the planned space shuttle 25,000 kg capability to LEO. Necessity led Hubble to a different solution. Launch vehicle mass constraints (and cost) resulted in the development of a 2.4 meter lightweight eggcrate mirror. At 810 kg (180 kg/m2), this mirror was approximately 7.4% of HST s total 11,110 kg mass. And, the total observatory structure at 4.3 m x 13.2 m fit snuggly inside the space shuttle 4.6 m x 18.3 m payload bay. In the early 1990 s, at the start of JWST development, the state of the art in ground based telescopes was 8 meter class monolithic primary mirrors (16,000 to 23,000 kg) and 10 meter segmented mirrors (14,400 kg). Unfortunately, launch vehicles were still constrained to 4.5 meter payloads and 25,000 kg to LEO or 6,600 kg to L2. Furthermore, science now demanded a space telescope with 6 to 8 meter aperture operating at L2. Mirror technology was identified as a critical capability necessary to enable the next generation of large aperture space telescopes. Specific telescope architectures were explored via three independent design concept studies conducted during the summer of 1996 (1). These studies identified two significant architectural constraints: segmentation and areal density. Because the launch vehicle fairing payload dynamic envelop diameter is approximately 4.5 meters, the only way to launch an 8 meter class mirror is to segment it, fold it and deploy it on orbit - resulting in actuation and control requirements. And, because of launch vehicle mass limits, the primary mirror allocation was only 1000 kg - resulting in a maximum areal density of 20 kg/m2. At the inception of JWST in 1996, such a capability did not exist. A highly successful technology development program was initiated resulting in matured and demonstrated mirror technology for JWST (2, 3). Today, the JWST 6.5 meter primary mirror has an areal density of 25 kg/m2 for a total mass of 625 kg or 9.6% of the total JWST observatory mass of 6,500 kg. Looking into the future, science requires increasing larger collecting apertures. Ground based telescopes are already moving towards 30+ meter mirrors. The only way to meet this challenge for space telescopes is via even lower areal density mirrors or on-orbit assembly or larger launch vehicles (4). The planned NASA Ares V with its 10 meter fairing and 55,000 kg payload to L2 eliminates this constraint (5).

Stahl, H. Philip↗
DOE OSTI2025

Development of a two-zone zero-dimensional mixing model for actively fueled prechamber engines

In this numerical work, a zero-dimensional, two-zone mixing model was developed and validated to capture the mixture preparation process of an actively fueled prechamber engine. The model was developed for ethanol-gasoline fuel blends but is applicable to various fuels of interest relevant to prechamber applications. The model was exercised to demonstrate the effects of boundary conditions, fuel composition, and residual content on the mixture stoichiometry predictions. The 0D model showed reasonable agreement in prechamber equivalence ratio predictions with higher fidelity computational fluid dynamics modeling, but the accuracy of model was constrained to the governing assumptions of the injection process. The modeling assumptions surrounding the non-dimensional injection of mass into the prechamber were scrutinized to identify key areas of model improvement. The results indicate heat transfer effects play a crucial role in the evaporation of the fuel within the confined auxiliary chamber, especially when considering fuels with high latent heat of vaporization. Additionally, the presence of fuel films that collect on the prechamber surfaces complicated the modeled evaporative cooling loses as the modeling suggests the films evaporate primarily by means of conduction from the boundary. Furthermore, the developed model serves as a simplified framework to generate calibration maps of prechamber fueling or run real time as an open loop control strategy such that desired prechamber mixture proportions are effectively targeted.

Zero-dimensional↗
DOE OSTI2026

Solubility-limited depolymerization kinetics in the glycolysis of carbonyl-containing polymers

Chemical recycling of condensation polymers is often rationalized on the basis of the intrinsic reactivity of ester and carbonate functional groups. However, under heterogeneous conditions relevant to plastic waste processing and environmental degradation, bulk depolymerization rates often diverge from trends predicted by homogeneous chemistry. Here, we investigate how polymer–solvent compatibility, catalyst strength, and phase behavior govern the heterogeneous glycolysis of carbonyl-containing polymers. Using poly(ethylene terephthalate) (PET), glycol-modified PET (PETG), and bisphenol-A polycarbonate (PC) as model systems, we examine depolymerization kinetics at 180 °C with ethylene glycol and bisphenol A as diols under both amphoteric organosalt (TBD : MSA) and strong base (TBD) catalysis. Despite substantial differences in crystallinity and glycol uptake, PET and PETG depolymerize at comparable rates under organosalt catalysis, while PC depolymerizes significantly more slowly under identical conditions. Time-resolved molecular weight analysis and thermal characterization demonstrate that these rate differences do not arise from crystallinity, swelling, or inherent carbonyl reactivity, but instead reflect solubility-limited kinetics that constrain the transition from heterogeneous to homogeneous reaction regimes. When polymer solubility is low, depolymerization remains heterogeneous and slow; when solubility is enhanced—either through increased polymer–diol compatibility or stronger base catalysis—rapid homogeneous depolymerization is observed, reversing apparent reactivity trends. These results establish solubility and phase behavior as primary determinants of depolymerization kinetics in heterogeneous polymer recycling systems. By demonstrating how catalyst selection and solvent compatibility can expose or overcome solubility limitations, this work provides mechanistic insight to design more energy-efficient and selective chemical recycling processes. More broadly, these findings suggest that polymers with limited solvent or water compatibility may resist chemical degradation in the environment, favoring fragmentation and persistence as micro- and nanoplastics. Understanding solubility-controlled depolymerization offers a pathway toward more sustainable polymer design and end-of-life chemical recovery.

Watson-Sanders, Shelby [Department of Chemistry, U↗
NASA NTRS2012

Joint Chance-Constrained Dynamic Programming

This paper presents a novel dynamic programming algorithm with a joint chance constraint, which explicitly bounds the risk of failure in order to maintain the state within a specified feasible region. A joint chance constraint cannot be handled by existing constrained dynamic programming approaches since their application is limited to constraints in the same form as the cost function, that is, an expectation over a sum of one-stage costs. We overcome this challenge by reformulating the joint chance constraint into a constraint on an expectation over a sum of indicator functions, which can be incorporated into the cost function by dualizing the optimization problem. As a result, the primal variables can be optimized by a standard dynamic programming, while the dual variable is optimized by a root-finding algorithm that converges exponentially. Error bounds on the primal and dual objective values are rigorously derived. We demonstrate the algorithm on a path planning problem, as well as an optimal control problem for Mars entry, descent and landing. The simulations are conducted using a real terrain data of Mars, with four million discrete states at each time step.

Ono, Masahiro↗
NASA NTRS2012

New Approaches to Quantifying Transport Model Error in Atmospheric CO2 Simulations

In recent years, much progress has been made in observing CO2 distributions from space. However, the use of these observations to infer source/sink distributions in inversion studies continues to be complicated by difficulty in quantifying atmospheric transport model errors. We will present results from several different experiments designed to quantify different aspects of transport error using the Goddard Earth Observing System, Version 5 (GEOS-5) Atmospheric General Circulation Model (AGCM). In the first set of experiments, an ensemble of simulations is constructed using perturbations to parameters in the model s moist physics and turbulence parameterizations that control sub-grid scale transport of trace gases. Analysis of the ensemble spread and scales of temporal and spatial variability among the simulations allows insight into how parameterized, small-scale transport processes influence simulated CO2 distributions. In the second set of experiments, atmospheric tracers representing model error are constructed using observation minus analysis statistics from NASA's Modern-Era Retrospective Analysis for Research and Applications (MERRA). The goal of these simulations is to understand how errors in large scale dynamics are distributed, and how they propagate in space and time, affecting trace gas distributions. These simulations will also be compared to results from NASA's Carbon Monitoring System Flux Pilot Project that quantified the impact of uncertainty in satellite constrained CO2 flux estimates on atmospheric mixing ratios to assess the major factors governing uncertainty in global and regional trace gas distributions.

Ott, L.↗
NASA NTRS2014

The Interior and Orbital Evolution of Charon as Preserved in Its Geologic Record

Pluto and its largest satellite, Charon, currently orbit in a mutually synchronous state; both bodies continuously show the same face to one another. This orbital configuration is a natural end-state for bodies that have undergone tidal dissipation. In order to achieve this state, both bodies would have experienced tidal heating and stress, with the extent of tidal activity controlled by the orbital evolution of Pluto and Charon and by the interior structure and rheology of each body. As the secondary, Charon would have experienced a larger tidal response than Pluto, which may have manifested as observable tectonism. Unfortunately, there are few constraints on the interiors of Pluto and Charon. In addition, the pathway by which Charon came to occupy its present orbital state is uncertain. If Charon's orbit experienced a high-eccentricity phase, as suggested by some orbital evolution models, tidal effects would have likely been more significant. Therefore, we determine the conditions under which Charon could have experienced tidally-driven geologic activity and the extent to which upcoming New Horizons spacecraft observations could be used to constrain Charon's internal structure and orbital evolution. Using plausible interior structure models that include an ocean layer, we find that tidally-driven tensile fractures would likely have formed on Charon if its eccentricity were on the order of 0.01, especially if Charon were orbiting closer to Pluto than at present. Such fractures could display a variety of azimuths near the equator and near the poles, with the range of azimuths in a given region dependent on longitude; east-west-trending fractures should dominate at mid-latitudes. The fracture patterns we predict indicate that Charon's surface geology could provide constraints on the thickness and viscosity of Charon's ice shell at the time of fracture formation.

Tectonics↗
DOE OSTI2025

Multivariate environmental and trait-based controls of transpiration in the Central Amazon Rainforest

Tropical forest tree mortality is increasing due to more severe droughts, yet our understanding of how tree traits and life strategies are linked to drought stress has been limited by measurement scarcity. The BIONTE (BIOmass and NuTrient Experiment) near Manaus, Brazil hosts one of the world’s largest sap flow installations, with sensors in 90 canopy trees across a wood density gradient monitored since June 2022. The 2023 El Niño drought provided a unique opportunity to evaluate how water availability impacts tree transpiration. An interpretable machine learning framework was used to study the complex interactions between transpiration and multiple environmental variables such as soil water availability and vapor pressure deficit (VPD), and how these interactions vary with wood density and individual trees. We found varying responses of transpiration from different trees during the El Niño drought. Transpiration generally increased with temperature, with stronger effects in wetter areas and in trees with low to medium wood density. However, this response was modulated by stomatal sensitivity to VPD, which constrained transpiration under high atmospheric demand, particularly in intermediate-moisture area. The inflection in transpiration rate at high temperatures (>32°C) underscores the role of stomatal and hydraulic regulation in limiting water loss and protecting trees from excessive evaporative demand. Analysis of soil water contribution to transpiration revealed unimodal patterns in wetter area, with peak contributions near 0.45 cm 3 cm -3 of surface soil water and declining or flat responses beyond that threshold, suggesting a shift from water- to energy-limited transpiration. In contrast, drier areas exhibited limited transpiration sensitivity to soil water conditions and minimal trait-based variation in VPD responses, indicating supply-limited conditions. Despite higher wood density trees being generally more resilient, this study shows diverse tree drought resilience, prompting further investigation into the specific traits and dynamics between environmental variables in regulating transpiration and other physiological processes in trees.

Drought↗
DOE OSTI2025

A high-throughput approach for statistical process optimization in Laser Powder Bed Fusion

Process variability is inherent in metal additive manufacturing (AM). However, it is often overlooked in process optimization frameworks, constraining the understanding of process uncertainties and their influence on parameter selection. To address this, we present an integrated framework that combines high-throughput single-track experiments, GAN-based melt pool geometry extraction, robust statistical and machine learning modeling, and uncertainty-quantified process mapping. Process variability is characterized through single-track melt pool behaviors, and its influence on defect formation is systematically quantified to enable statistically guided process parameter optimization. This approach is demonstrated on Laser Powder Bed Fusion (L-PBF) of stainless steel 316L, effectively capturing the interplay between process parameters, melt pool variability, and defect probability. By integrating uncertainty quantification into process optimization, this study provides a structured methodology for addressing variability challenges in AM quality control, ultimately contributing to enhanced manufacturing reliability.

Laser Powder Bed Fusion↗
DOE OSTI2022

Poly(cyclosilane) Connectivity Tunes Optical Absorbance

We report herein the influence of skeletal connectivity on the conformation-dependent optical properties of cyclosilane homo- and copolymers. 1,3-Linked cyclosilanes were bathochromically shifted by 20 nm in solution relative to 1,4-linked cyclosilanes, an effect reproduced by quantum chemical calculations on oligomeric model systems. Polysilane optical properties are conformation-dependent, and 1,3-linked cyclosilanes were hypothesized to adopt a favorable conformation unavailable to 1,4-linked cyclosilanes constrained to an endocyclic gauche conformation. Copolymerization of the isomeric cyclosilanes 1,3Si 6 and 1,4Si 6 afforded linear statistical copolymers, as characterized by 1 H and 29 Si NMR spectroscopies. The distinct connectivity of each comonomer was found to give rise to tunable absorption spectra, where the position of the absorption band systematically increased with the increased corporation of 1,3Si 6 . Computational studies pointed to conformation-dependent changes in orbital symmetry in shifting the most intense transition from the low-energy highest occupied molecular orbital (HOMO) → lowest unoccupied molecular orbital (LUMO) transition to a higher-energy HOMO → LUMO + n transition. Here, the results of these studies demonstrate for the first time the role of silicon skeletal connectivity in controlling conformation and optoelectronic properties and provide new insight into the structure-based design of solution-processable silicon-based polymeric materials.

36 MATERIALS SCIENCE↗