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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Mechanical and Thermophysical Properties of 3D-Printed SiC-FY20

In the Transformational Challenge Reactor (TCR), the fuel blocks consist of an additively-manufactured silicon carbide (SiC) matrix and uranium nitride tristructural isotropic (UN TRISO) fuel particles, which are stacked to form fuel columns. The SiC matrix is manufactured using binderjet 3D printing followed by loading the TRISO fuel particles and the chemical vapor infiltration (CVI) process. Because the fuel matrix is a primary component of the TCR core and its response to mechanical and thermal loads during operation is one of the most influential factors on the integrity of TCR core, testing and evaluation have focused on producing mechanical and thermophysical properties data for the binderjet/CVI SiC. Mechanical and thermophysical properties were measured from various types of specimens printed for two or three orientations, which included equibiaxial flexural failure strength, elastic constants, thermal diffusivity and conductivity, density, and the coefficient of thermal expansion. Flexural failure strength datasets showed similar Weibull distributions regardless of sample variants including different orientations. The mean failure strengths of the 3D-printed SiC variants were in the range of 286–306 MPa, which are 22–27% lower than that of the CVD SiC. Thermophysical test results showed that specific heat and thermal expansion are not sensitive to the build directions of SiC samples, while thermal diffusivity is highly dependent on the build direction and can be correlated to the anisotropic character of the 3D-printed SiC. This report also includes discussions on the uniaxial tensile properties of the as-printed SiC before CVI and on ongoing efforts for irradiation effects studies.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

Mixing by internal gravity waves in stars: assessing numerical simulations against theory

ABSTRACT Here we present a study of radial chemical mixing in non-rotating massive main-sequence stars driven by internal gravity waves (IGWs), based on multidimensional hydrodynamical simulations with the fully compressible code MUSIC. We examine two proposed mechanisms of material mixing in stars by IGWs that are commonly quoted, relating to thermal diffusion and sub-wavelength shearing. Thermal diffusion provides a non-restorative effect to the waves, leaving material displaced from its previous equilibrium, while shearing arising within the waves drives weak localized flows, mixing the fluid there. Using IGW spectra from the simulations, we evaluate theoretical predictions of mixing rates due to these mechanisms. We show, for $20\, \mathrm{M}_\odot$ main-sequence stars, that neither of these mechanisms are likely to create mixing sufficient to correct inaccuracies in current stellar evolution models. Furthermore, we compare these predictions to results obtained from Lagrangian tracer particles, following a method recently used for global simulations of stellar interiors to measure mixing by IGWs in their radiative zones. We demonstrate that tracer particle methods face significant numerical challenges in measuring the small diffusion coefficients predicted by the aforementioned theories, for which they are prone to yielding artificially enhanced coefficients. Diffusion coefficients based on such methods are currently used with stellar evolution codes for asteroseismic studies, but should be viewed with caution. Finally, in a case where tracer particles do not suffer from numerical artefacts, we suggest that a diffusion model is not suitable for time-scales typically considered by 2D numerical simulations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Effect of f -element complexation on the radiolysis of 2-ethylhexylphosphonic acid mono-2-ethylhexyl ester (HEH[EHP])

A systematic study of the impact on the chemical reactivity of the oxidising n-dodecane radical cation (RH˙ + ) with f-element complexed 2-ethylhexylphosphonic acid mono-2-ethylhexyl ester (HEH[EHP]) has been undertaken utilizing time-resolved electron pulse radiolysis/transient absorption spectroscopy and high-level quantum mechanical calculations. Lanthanide ion complexed species, [Ln((HEH[EHP]) 2 ) 3 ], exhibited vastly increased reactivity (over 10× faster) in comparison to the non-complexed ligand in n-dodecane solvent, whose rate coefficient was k = (4.66 ± 0.22) × 10 9 M -1 s -1 . Similar reactivity enhancement was also observed for the corresponding americium ion complex, k = (5.58 ± 0.30) × 10 10 M -1 s -1 . The vastly increased reactivity of these f-element complexes was not due to simple increased diffusion-control of these reactions; rather, enhanced hole transfer mechanisms for the complexes were calculated to become energetically more favourable. Interestingly, the observed reactivity trend with lanthanide ion size was not linear; instead, the rate coefficients showed an initial increase (Lu to Yb) followed by a decrease (Tm to Ho), followed by another increase (Dy to La). This behaviour was excellently predicted by the calculated reaction volumes of these complexes. In conclusion, complementary cobalt-60 gamma irradiations for select lanthanide complexes demonstrated that the measured kinetic differences translated to increased ligand degradation at steady-state timescales, affording ~38% increase in ligand loss of a 1:1 [La((HEH[EHP]) 2 ) 3 ]: HEH[EHP] ratio system.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Reducing dielectric loss and enhancing electrical insulation for multilayer polymer films by nanoconfined ion transport under high poling electric fields

High temperature polar polymers have demonstrated potential for good thermal stability and high dielectric constant at the same time. However, polarization of contaminated impurity ions in polar polymers, even at the ppm level, can significantly increase the dielectric loss at high temperature and low frequencies. One effective strategy to mitigate this problem is to multilayer them with a high temperature nonpolar dielectric polymer to confine impurity ion transport at the nanometer scale. In this study, confined ion transport in high temperature polycarbonate (HTPC)/poly(vinylidene fluoride) (PVDF) multilayer films under high AC electric fields was studied using a direct analytical simulation method. Different from the ion transport under low fields, the ion diffusion model failed to describe the ion transport under high electric fields. An exponential ion distribution profile, which was observed for the DC poling situation, was employed to implement the direct analytical simulation. Confined impurity ion transport under high AC fields was quantitatively understood. As the AC field increased, the mobile ion concentration decreased whereas the diffusion coefficient increased. The decrease of mobile ion concentration was explained by the blockage of impurity ions by the HTPC layers. This knowledge helped in the determination of optimal conditions to polarize impurity ions from the PVDF layers into the HTPC layers. After cooling below the glass transition temperature of HTPC, polarized impurity ions were locked inside the HTPC layers. As a result, increased discharge efficiency and enhanced electrical insulation (i.e., increased dielectric breakdown strength) were achieved for the polarized multilayer films.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Ionic Peltier effect in Li-ion electrolytes

The coupled transport of charge and heat provide fundamental insights into the microscopic thermodynamics and kinetics of materials. We describe a sensitive ac differential resistance bridge that enables measurements of the temperature difference on two sides of a coin cell with a resolution of better than 10 μK. We use this temperature difference metrology to determine the ionic Peltier coefficients of symmetric Li-ion electrochemical cells as a function of Li salt concentration, solvent composition, electrode material, and temperature. The Peltier coefficients Π are negative, i.e., heat flows in the direction opposite to the drift of Li ions in the applied electric field, large, –Π > 30 kJ mol –1 , and increase with increasing temperature at T > 300 K. The Peltier coefficient is approximately constant on time scales that span the characteristic time for mass diffusion across the thickness of the electrolyte, suggesting that heat of transport plays a minor role in comparison to the changes in partial molar entropy of Li at the interface between the electrode and electrolyte. Here, our work demonstrates a new platform for studying the non-equilibrium thermodynamics of electrochemical cells and provides a window into the transport properties of electrochemical materials through measurements of temperature differences and heat currents that complement traditional measurements of voltages and charge currents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Construction of generalized quasilinear diffusion coefficient using neural networks with physical restrictions

The quasilinear diffusion coefficient (D QL ) derived from our machine learning framework shows comparable trends with the ground truth D QL obtained from GENRAY-CQL3D simulations. Additionally, for the strong absorption cases, the radial current drive profiles generated using the D QL from our model exhibit consistent behavior with those obtained from the original simulation. These findings indicate the potential of our surrogate modeling approach with physical restrictions to replicate key wave–plasma interaction characteristics while reducing computational costs. Traditionally, calculating D QL for wave–particle interactions relies on computationally intensive wave simulations coupled with Fokker–Planck solvers. To address this challenge, we developed a machine learning-based surrogate model with physical restrictions derived from cold plasma theory and bounce-averaged damping effects. First, we establish the propagation domain of Lower Hybrid Waves in the (N∥, ρ) space by identifying the accessibility limit and determining the upper and lower bounds of N∥ using the Potential Power Deposition (PPD) method. Subsequently, leveraging a database constructed using Latin hypercube sampling alongside the underlying physical restrictions (e.g. PPD), machine learning methods including U-Net and Recurrent Neural Networks are employed to design a physics-restricted machine learning framework capable of reconstructing D QL .

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Electric Field Effects on Water and Ion Structure and Diffusion at the Orthoclase (001)–Water Interface

Understanding the electrochemical properties of mineral–water interfaces tends to rely upon electrical double layer (EDL) models, but these models are based on the assumption that electrostatic equilibrium is constantly maintained. In reality, interfacial reactions, ion diffusion, and their electrochemical signatures are based in nonequilibrium conditions of locally or globally imbalanced electrical fields where current EDL models have limited purview. In this work, we performed molecular dynamics (MD) simulations of the orthoclase (001) surface in contact with a 1 M NaCl aqueous solution under various electric fields, to explore the interplay between EDL structure and dynamics when perturbed by electric fields of different direction and strength, by confinement, and by different distributions of structural surface charge. The simulations showed that confinement between two opposing (001) surfaces led to the development of an induced field when the applied field was perpendicular to the surfaces and, as a result, to ionic diffusion coefficients that were independent of electric field strength. In contrast, when the applied field was parallel to the surfaces, confinement resulted in ionic diffusion coefficients that were more strongly dependent on the magnitude of the electric field than in bulk water. Differences in the density and distribution of aluminol groups on the two surfaces had a significant impact on how the interfacial structure and dynamics varied in the presence of an electric field. Notably, these differences resulted in an electro-osmotic flow with opposite directions at the two surfaces under parallel applied electric field. Overall, the MD simulations highlighted the importance of considering atomic-level structure and heterogeneities when developing models of the electrochemical properties of mineral–water interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

A model for discrete fracture-clay rock interaction incorporating electrostatic effects on transport

Abstract A model based on the code CrunchClay is presented for a fracture-clay matrix system that takes electrostatic effects on transport into account. The electrostatic effects on transport include those associated with the development of a diffusion potential as captured by the Nernst-Planck equation, and the formation of a diffuse layer bordering negatively charged clay particles within which partial anion exclusion occurs. The model is based on a dual continuum formulation that accounts for diffuse layer and bulk water pore space, providing a more flexible framework than is found in the classical mean electrostatic potential models. The diffuse layer model is obtained by volume averaging ion concentrations in the Poisson-Boltzmann equation, but also includes the treatment of longitudinal transport within this continuum. The calculation of transport within the bulk and diffuse layer porosity is based on a new formulation for the Nernst-Planck equation that considers averaging of diffusion coefficients and accumulation factors at grid cell interfaces. Equations for function residuals and the associated Jacobian matrix are presented such that the system of nonlinear differential-algebraic equations can be solved with Newton’s method. As an example, we consider a 2D system with a single discrete fracture within which flow and advective transport occurs that is coupled to diffusion in the clay-rich matrix. The simulation results demonstrate the lack of retardation for anions (e.g., 36 Cl − ) of the contaminant plume within the fracture flow system because they are largely excluded from the charged clay rock, while the migration of cations (e.g., 90 Sr ++ ) is more strongly attenuated. The diffusive loss of divalent cations in particular from the fracture is accentuated by their accumulation in the diffuse layer within the clay-rich matrix.

58 GEOSCIENCES↗
DOE OSTI2021

Transport coefficients for magnetic-field evolution in inviscid magnetohydrodynamics

The magnetized resistivity and electrothermal tensors when substituted into the induction equation lead to electrothermal magnetic field generation, resistive magnetic diffusion, and magnetic field advection due to resistivity gradients, temperature gradients and currents. Here, the advection terms driven by temperature gradient and current have cross-field components (perpendicular to both the magnetic field and the driving term) that depend on significantly modified versions of Braginskii’s transport coefficients. The improved fits to Braginskii’s coefficients given by Epperlein and Haines and Ji and Held give physically incorrect results for cross-field advection at small Hall parameters (product of cyclotron frequency and collision time). The errors in Epperlein and Haines’ fits are particularly severe, giving increasing advection velocities below a Hall parameter of one when they should decrease linearly to zero. Epperlein and Haines’ fits can also give erroneous advection terms due to variations in effective atomic number. The only serious error in Braginskii’s fits is an overestimate in advection due to perpendicular resistivity. New fits for the cross-field advection terms are obtained from a direct numerical solution of the Fokker-Planck equation and Ji and Held’s higher order expansion approach that are continuous functions of the effective atomic number.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Effect of Sulfonation Level on the Percolated Morphology and Proton Conductivity of Hydrated Fluorine-Free Copolymers: Experiments and Simulations

Using all-atom molecular dynamics simulations and a variety of experimental methods, we previously reported on a linear polyethylene with pendant phenyl sulfonated groups precisely on every fifth carbon along the backbone. With increasing relative humidity this fluorine-free polymer self-assembled to form nanoscale water channels and exhibited exceptional proton conductivity. Expanding upon those findings, here we explore partially sulfonated random copolymers, referred to as p 5PhSH-Y. Using either acetyl sulfate or sulfuric acid, a wide range of sulfonation levels were prepared ( Y = 34−98%) corresponding to ion-exchange capacities (IEC) of 2.0−4.4 mmol/g. Combining experimental techniques and all-atom molecular dynamics simulations, we study the effect of Y on water uptake, nanoscale morphology, and the proton/water transport properties of p5PhSH- Y . The proton conductivity of p 5PhSH- Y increases with relative humidity and with Y and achieves values in excess of 0.1 S/cm. These high conductivities are attributed to high IEC and welldeveloped nanoscale percolated hydrophilic domains made possible by the flexible backbone. We quantitatively describe the nature of the water channels using the characteristic distance, channel width distribution, the area per sulfonate group at the hydrophilic/ hydrophobic interface, and the fractal dimension. Notably, the channel widths and the areas per sulfonate group are nominally independent of the level of sulfonation, while depending significantly on the level of hydration. The fractal dimension of the water channels correlates strongly with the water diffusion coefficients calculated from the molecular dynamics (MD) simulations. These findings demonstrate that the p 5PhSH- Y hydrocarbon copolymers can be modified to tune properties, particularly proton conductivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Multiplicative noise and the diffusion of conserved densities

Stochastic fluid dynamics governs the long time tails of hydrodynamic correlation functions, and the critical slowing down of relaxation phenomena in the vicinity of a critical point in the phase diagram. In this work we study the role of multiplicative noise in stochastic fluid dynamics. Multiplicative noise arises from the dependence of transport coefficients, such as the diffusion constants for charge and momentum, on fluctuating hydrodynamic variables. We study long time tails and relaxation in the diffusion of a conserved density (model B), and a conserved density coupled to the transverse momentum density (model H). Careful attention is paid to fluctuation-dissipation relations. We observe that multiplicative noise contributes at the same order as non-linear interactions in model B, but is a higher order correction to the relaxation of a scalar density and the tail of the stress tensor correlation function in model H.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Self-Consistent Relativistic Electron Scattering using the Sherlock Scattering Model for X-ray Diagnostics

We present on a new, self-consistent, arbitrary-temperature Romberg integration scheme for modeling electron scattering in materials in a LANL Lagrangian Shock Hydro (LSH) code. Electron beam-target interactions are fundamental to a wide range of scientific and technological applications. When high-energy electron beams hit their target, they may scatter, deposit energy, or ionize the source. These processes govern the behavior and outcomes in nanotechnology manufacturing, electron microscopy, and modern X-ray diagnostics. Simulating these interactions is essential for interpreting experimental results, predicting material responses, and designing efficient tools and experiments. At Los Alamos, this is done using a LSH code, which is a multi-dimension, multi-material, massively parallel, multi-physics code used to simulate applications from asteroid impacts to electron beam interactions. By effectively and efficiently modeling the way that electrons scatter from the beam we can bolster these simulations and more accurately predict experimental outcomes. The model currently implemented in the LSH of interest is based on work by Papp and does not self-consistently preserve momentum in the slightly relativistic regime; here we adopt a model proposed by Braams and Karney and implement a Romberg integration scheme to compute the diffusion tensor. In this paper we will provide background on the Braams-Karney diffusion tensor as well as the Romberg integration scheme we employed to numerically solve for it. We will show that our integration scheme is accurate in solving for the set of scalar potentials used to re-express the diffusion tensor in differential form, and in solving for the diffusion coefficients in the larger LSH code. By using this diffusion tensor rather than the existing Papp one, and numerically integrating it with a Romberg method, we produce much more accurate, self-consistent results.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Effect of salt concentration profiles on protrusion growth in lithium-polymer-lithium cells

In this report, the formation of dendrites and other protrusions on lithium metal anodes is a subject of continued interest due to the potential to incorporate these anodes in next-generation rechargeable batteries with increased energy densities. Solid polymer electrolytes show improved stability against lithium metal compared to liquid carbonate electrolytes. We have studied the effect of salt concentration on the formation of protrusions formed on electrodeposited lithium through a rigid block copolymer electrolyte, polystyrene-block-poly(ethylene oxide) (PS-b-PEO or SEO), in a lithium-lithium symmetric cell. The cell lifetime decreases by a factor of 100 when salt concentration is increased by a factor of 5. Our main objective is to understand the reason for this observation. We show that this decrease is not due to a salt-induced change of the morphology of the block-copolymer electrolyte, nor is it due to a salt-induced change of mechanical properties. We use an approach based on Newman's concentrated solution theory to fully characterize ion transport in the block-copolymer electrolyte, and report the conductivity, salt diffusion coefficient, cation transference number, and thermodynamic factor. Neither cell lifetime nor protrusion density in failed cells correlate with any of these electrochemical parameters. However, the electrochemical parameters can be used to predict salt concentration profiles in our symmetric cells. We posit that an important parameter in protrusion growth is the magnitude of the salt concentration gradient, Δ. We observe a direct correlation between Δ and lithium protrusion growth.

25 ENERGY STORAGE↗
DOE OSTI2023

Injection mechanisms in a III -nitride light-emitting diode as seen by self-emissive electron microscopy

Here, we report on the investigation of an electrically biased high efficiency green III-nitride light-emitting diode (LED) by electron emission microscopy (EEM) using a low-energy electron microscope (LEEM). The surface of the LED was activated to negative electron affinity via deposition of a submonolayer of Cs. With the illumination column of the LEEM turned off, upon electrical injection of the LED, we directly image the hot electrons generated by eeh Auger-Meitner nonradiative processes that diffuse through the top p-Ga N layer and emit out the surface of the biased LED. By determining the source of emitted electrons using complementary electron emission spectroscopy measurements, EEM allows us to effectively map the carrier density within the LED. Using EEM, we observed nonelectron emitting regions with a density of approximately 3 × 10 8 cm -2 , identified as V-shaped defects (V-defects). This is confirmed through the corresponding dark spots of panchromatic cathodoluminescence measurements of the same sample and by plan-view transmission electron microscopy. The absence of electron emission at the sidewall of the V-defects can be attributed to several factors, including reduced carrier density in the sidewall quantum wells due to carriers traveling fast through the semipolar sidewalls before being injected into the planar quantum wells, the reduced population of hot electrons surviving diffusion through the thicker p-GaN filling in the V-defect before emission onto vacuum, and a smaller Auger-Meitner coefficient for the low In content semipolar sidewall quantum wells. The stronger electron emission observed at the ridges of most V-defects compared to the planar quantum well regions indicates larger local injected carrier densities, confirming that V-defect sidewalls allow for strong lateral carrier injection when compared to the weaker vertical injection away from the V-defect as evidenced by the weaker electron emission intensity away from the V-defects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

High Dose and Dose Rate 60 Co γ-Irradiation of High-Density Polyethylene

We have irradiated high-density polyethylene ribbons and cylinders to ~200 kGy at a dose rate of ~5 kGy day -1 , using a 60 Co source. The radiolytically-generated gas consists almost entirely of H 2 . Based on the time- and dose-dependence of the outgassing, we have determined the radiation- chemical yield for the evolved H 2 , as well as the diffusion coefficient of H 2 in HDPE. We find that the evolved gas yield G evolved depends on the interplay of sample geometry, experimental timescale, and the diffusion coefficient of H 2 in HDPE. When these factors facilitate completion of diffusion prior to gas quantification, such as for sub-mm-thickness ribbons, we measure a time- and dose-invariant value of G evolved = 0.0076 cm 3 std. H 2 J -1 that is in agreement with literature reports. When sample geometry and experiment timescale do not permit completion of diffusion, we measure a time- and dose-dependent value of G evolved . We have developed a model for the transient outgassing behavior of the cylinders, and fitted it to the experimental data. Based on these fits, we estimate a room-temperature diffusivity of D H 2 /HDPE ≈ 1.67 ± 0.12 x 10 -6 cm 2 s -1 for H 2 in HDPE, in good agreement with literature values. At present, the effects of dose rate and γ-photon energy on HDPE gas yield are not known and require further investigation.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Effect of convective transport in edge and scrape-off-layer plasmas of ADITYA-U tokamak

The 2-D edge plasma fluid transport code, UEDGE has been used to simulate the edge and scrape-off layer regions of circular limiter plasmas of ADITYA-U. The computational mesh defining the limiter geometry of ADITYA-U has been introduced in the UEDGE code through an in-house developed routine. It has successfully been integrated with the UEDGE code and the measured radial profile of electron density (n e ) in the edge region is modelled using the simulations. The plasma discharge for the present study has plasma current I P ~ 130 kA, duration ~ 150 ms, chord-averaged electron density ~ 1.3 x 10 19 m -3 , and central electron temperature ~ 270 eV has been observed. The maximum toroidal magnetic field is ~ 1.2 T. It has been found that an inward convective velocity, v conv ~ 1.5 m/s is required in addition to the constant perpendicular diffusion coefficient, D ⟂ ~ 0.2 m 2 /s to adequately match the measured n e profile in typical discharges of ADITYA-U. The value of D ⟂ ~ 0.2 m 2 /s is found to lie between the estimated neoclassical diffusivity and Bohm diffusivity.

Physics - Plasma physics↗
DOE OSTI2020

Static and dynamic properties of multi-ionic plasma mixtures

Complex plasma mixtures with three or more components are often encountered in astrophysics or in inertial confinement fusion (ICF) experiments. For mixtures containing species with large differences in atomic number Z, the modeling needs to consider at the same time the kinetic theory for low-Z elements combined with the theory of strongly coupled plasma for high-Z elements, as well as all the intermediate situations that can appear in multi-component systems. For such cases, we study the pair distribution functions, self-diffusions, mutual diffusion and viscosity for ternary mixtures at extreme conditions. These quantities can be produced from first principles using orbital free molecular dynamics at the computational expense of very intensive simulations to reach good statistics. Utilizing the first-principles results as reference data, we assess the merit of a global analytic model for transport coefficients, "Pseudo-Ions in Jellium" (PIJ), based on an iso-electronic assumption (iso-n e ). With a multi-component hypernetted-chain integral equation, we verify the quality of the iso-n e prescription for describing the static structure of the mixtures. This semi-analytical modeling compares well with the simulation results and allows one to consider plasma mixtures not accessible to simulations. Further, applications are given for the mix of materials in ICF experiments. A reduction of a multicomponent mixture to an effective binary mixture is also established in the hydrodynamic limit and compared with PIJ estimations for ICF relevant mixtures.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

PolyDODT: a macrocyclic elastomer with unusual properties

The effect of reaction conditions on the structure of poly(3,6-dioxa-1,8-octanedithiol) (polyDODT) made by Reversible Radical Recombination Polymerization (R3P) using triethylamine (TEA), H 2 O 2 and air was investigated. 800 MHz (1 and 2D) NMR was used to investigate the polymer structures. Sensitivity analysis provided direct evidence for high purity cyclic polyDODT up to M n ~ 100 000 g mol –1 . Here, comparative analysis by High Resolution Multidetector Size Exclusion Chromatography (SEC) using integrated data showed that the cycles had lower viscosity and were more compact (both for R g and R h ) than linear samples of similar molecular weight. However, differential data revealed unusual behavior. While lower molecular weight cyclic polymers eluted later and had lower intrinsic viscosity than their linear counterparts at the same molecular weight, at higher molecular weights the polymers showed strange behavior: both the diffusion coefficient measured by Quasielastic Light Scattering (QELS) and Mark–Houwink–Sakurada plots of intrinsic viscosity for linear and cyclic polyDODT were found to converge. R3P, an aqueous based “green” method is capable of producing polymers at the 10–100 g scale in the lab, which will allow more detailed studies of this new class of biodegradable elastomers so further experimentation can be performed to elucidate the reasons for the unusual findings.

36 MATERIALS SCIENCE↗