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DOE OSTI2011

PRELUDE TO A DOUBLE DEGENERATE MERGER: THE ONSET OF MASS TRANSFER AND ITS IMPACT ON GRAVITATIONAL WAVES AND SURFACE DETONATIONS

We present the results of a systematic numerical study of the onset of mass transfer in double degenerate binary systems and its impact on the subsequent evolution. All investigated systems belong to the regime of direct impact, unstable mass transfer. In all of the investigated cases, even those considered unstable by conventional stability analysis, we find a long-lived mass transfer phase continuing for as many as several dozen orbital periods. This settles a recent debate sparked by a discrepancy between earlier smoothed particle hydrodynamics (SPH) calculations that showed disruptions after a few orbital periods and newer grid-based studies in which mass transfer continued for tens of orbits. The number of orbits a binary survives sensitively depends on the exact initial conditions. We find that the approximate initial conditions that have been used in most previous SPH calculations have a serious impact on all stages of the evolution from the onset of mass transfer up to the final structure of the remnant. We compare 'approximate' initial conditions where spherical stars are placed at an initial separation obtained from an estimate of the Roche lobe size with 'accurate' initial conditions that were constructed by carefully driving the binary system to equilibrium by a relaxation scheme. Simulations that use the approximate initial conditions underestimate the initial separation when mass transfer sets in, which yields a binary that only survives for only a few orbits and thus a rapidly fading gravitational wave signal. Conversely, the accurate initial conditions produce a binary system in which the mass transfer phase is extended by almost two orders of magnitude in time, resulting in a gravitational wave signal with amplitude and frequency that remain essentially constant up until merger. As we show that these binaries can survive at small separation for hundreds of orbital periods, their associated gravitational wave signal should be included when calculating the gravitational wave foreground (although expected to be below Laser Interferometer Space Antenna's sensitivity at these high frequencies). We also show that the inclusion of the entropy increase associated with shock heating of the accreted material reduces the number of orbits a binary survives given the same initial conditions, although the effect is not as pronounced when using the appropriate initial conditions. The use of accurate initial conditions and a correct treatment of shock heating allows for a reliable time evolution of the temperature, density, and angular momentum, which are important when considering thermonuclear events that may occur during the mass transfer phase and/or after merger. Our treatment allows us to accurately identify when surface detonations may occur in the lead-up to the merger, as well as the properties of final merger products.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

CombAlign: a code for generating a one-to-many sequence alignment from a set of pairwise structure-based sequence alignments

In order to better define regions of similarity among related protein structures, it is useful to identify the residue-residue correspondences among proteins. Few codes exist for constructing a one-to-many multiple sequence alignment derived from a set of structure or sequence alignments, and a need was evident for creating such a tool for combining pairwise structure alignments that would allow for insertion of gaps in the reference structure. This report describes a new Python code, CombAlign, which takes as input a set of pairwise sequence alignments (which may be structure based) and generates a one-to-many, gapped, multiple structure- or sequence based sequence alignment (MSSA). The use and utility of CombAlign was demonstrated by generating gapped MSSAs using sets of pairwise structure-based sequence alignments between structure models of the matrix protein (VP40) and pre-small/secreted glycoprotein (sGP) of Reston Ebolavirus and the corresponding proteins of several other filoviruses. The gapped MSSAs revealed structure-based residue-residue correspondences, which enabled identification of structurally similar versus differing regions in the Reston proteins compared to each of the other corresponding proteins. CombAlign is a new Python code that generates a one-to-many, gapped, multiple structure- or sequence-based sequence alignment (MSSA) given a set of pairwise sequence alignments (which may be structure based). CombAlign has utility in assisting the user in distinguishing structurally conserved versus divergent regions on a reference protein structure relative to other closely related proteins. CombAlign was developed in Python 2.6, and the source code is available for download from the GitHub code repository.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1987

Radar characteristics of small craters - Implications for Venus

Shuttle radar images (SIR-A) of volcanic and impact craters were examined to assess their appearance on radar images. Radar characteristics were determined for (1) nine maarlikie craters in the Pinacate volcanic field, Sonora, Mexico; (2) the caldera of Cerro Volcan Quemado, in the Bolivian Andes; (3) Talemzane impact crater, Algeria; and (4) Al Umchaimin, a possible impact structure in Iraq. SIR-A images were compared with conventional photographs and with results from field studies. Consideration was then given to radar images available for Venus, or anticipated from the Magellan mission. Of the criteria ordinarily used to identify impact craters, some can be assessed with radar images and others cannot be used; planimetric form, expressed as circularity, and ejecta-block distribution can be assessed on radar images, but rim and floor elevations relative to the surrounding plain and disposition of rim strata are difficult or impossible to determine. It is concluded that it will be difficult to separate small impact craters from small volcanic craters on Venus using radar images and is suggested that it will be necessary to understand the geological setting of the areas containing the craters in order to determine their origin.

Greeley, Ronald↗

NASA NTRS2001

Temporal Constraint Reasoning With Preferences

A number of reasoning problems involving the manipulation of temporal information can naturally be viewed as implicitly inducing an ordering of potential local decisions involving time (specifically, associated with durations or orderings of events) on the basis of preferences. For example. a pair of events might be constrained to occur in a certain order, and, in addition. it might be preferable that the delay between them be as large, or as small, as possible. This paper explores problems in which a set of temporal constraints is specified, where each constraint is associated with preference criteria for making local decisions about the events involved in the constraint, and a reasoner must infer a complete solution to the problem such that, to the extent possible, these local preferences are met in the best way. A constraint framework for reasoning about time is generalized to allow for preferences over event distances and durations, and we study the complexity of solving problems in the resulting formalism. It is shown that while in general such problems are NP-hard, some restrictions on the shape of the preference functions, and on the structure of the preference set, can be enforced to achieve tractability. In these cases, a simple generalization of a single-source shortest path algorithm can be used to compute a globally preferred solution in polynomial time.

Khatib, Lina↗

DOE OSTI2011

Dust-acoustic rogue waves in a nonextensive plasma

We present an investigation for the generation of a dust-acoustic rogue wave in a dusty plasma composed of negatively charged dust grains, as well as nonextensive electrons and ions. For this purpose, the reductive perturbation technique is used to obtain a nonlinear Schroedinger equation. The critical wave-number threshold k{sub c}, which indicates where the modulational instability sets in, has been determined precisely for various regimes. Two different behaviors of k{sub c} against the nonextensive parameter q are found. For small k{sub c}, it is found that increasing q would lead to an increase of k{sub c} until q approaches a certain value q{sub c}, then further increase of q beyond q{sub c} decreases the value of k{sub c}. For large k{sub c}, the critical wave-number threshold k{sub c} is always increasing with q. Within the modulational instability region, a random perturbation of the amplitude grows and thus creates dust-acoustic rogue waves. In order to show that the characteristics of the rogue waves are influenced by the plasma parameters, the relevant numerical analysis of the appropriate nonlinear solution is presented. The nonlinear structure, as reported here, could be useful for controlling and maximizing highly energetic pulses in dusty plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2012

The second-order differential phase contrast and its retrieval for imaging with x-ray Talbot interferometry

Purpose: The x-ray differential phase contrast imaging implemented with the Talbot interferometry has recently been reported to be capable of providing tomographic images corresponding to attenuation-contrast, phase-contrast, and dark-field contrast, simultaneously, from a single set of projection data. The authors believe that, along with small-angle x-ray scattering, the second-order phase derivative {Phi}{sup Double-Prime }{sub s}(x) plays a role in the generation of dark-field contrast. In this paper, the authors derive the analytic formulae to characterize the contribution made by the second-order phase derivative to the dark-field contrast (namely, second-order differential phase contrast) and validate them via computer simulation study. By proposing a practical retrieval method, the authors investigate the potential of second-order differential phase contrast imaging for extensive applications. Methods: The theoretical derivation starts at assuming that the refractive index decrement of an object can be decomposed into {delta}={delta}{sub s}+{delta}{sub f}, where {delta}{sub f} corresponds to the object's fine structures and manifests itself in the dark-field contrast via small-angle scattering. Based on the paraxial Fresnel-Kirchhoff theory, the analytic formulae to characterize the contribution made by {delta}{sub s}, which corresponds to the object's smooth structures, to the dark-field contrast are derived. Through computer simulation with specially designed numerical phantoms, an x-ray differential phase contrast imaging system implemented with the Talbot interferometry is utilized to evaluate and validate the derived formulae. The same imaging system is also utilized to evaluate and verify the capability of the proposed method to retrieve the second-order differential phase contrast for imaging, as well as its robustness over the dimension of detector cell and the number of steps in grating shifting. Results: Both analytic formulae and computer simulations show that, in addition to small-angle scattering, the contrast generated by the second-order derivative is magnified substantially by the ratio of detector cell dimension over grating period, which plays a significant role in dark-field imaging implemented with the Talbot interferometry. Conclusions: The analytic formulae derived in this work to characterize the second-order differential phase contrast in the dark-field imaging implemented with the Talbot interferometry are of significance, which may initiate more activities in the research and development of x-ray differential phase contrast imaging for extensive preclinical and eventually clinical applications.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS1993

Porosity and the ecology of icy satellites

The case for a significant role for porosity in the structure and evolution of icy bodies in the Solar System has been difficult to establish. We present a relevant new data set and a series of structure models including a mechanical compression, not thermal creep, model for porosity that accounts satisfactorily for observed densities, moments of inertia, geologic activity, and sizes of tectonic features on icy satellites. Several types of observational data sets have been used to infer significant porosity, but until recently, alternative explanations have been preferred. Our first area of concern is the occurrence of cryovolcanism as a function of satellite radius; simple radiogenic heating models of icy satellites suggest minimum radii for melting and surface cryovolcanism to be 400 to 500 km, yet inferred melt deposits are seen on satellites half that size. One possible explanation is a deep, low conductivity regolith which lowers conductivity and raises internal temperatures, but other possibilities include tidal heating or crustal compositions of low conductivity. Our second area of concern is the occurrence and magnitude of tectonic strain; tectonic structures have been seen on icy satellites as small as Mimas and Proteus. The structures are almost exclusively extensional, with only a few possible compression Al features, and inferred global strains are on the order of 1 percent expansion. Expansions of this order in small bodies like Mimas and prevention of late compressional tectonics due to formation of ice mantles in larger bodies like Rhea are attained only in structure models including low-conductivity, and thus possibly high porosity, crusts. Thirdly, inferred moments of inertia less than 0.4 in Mimas and Tethys can be explained by high-porosity crusts, but also by differentiation of a high density core. Finally, the relatively low densities of smaller satellites like Mimas and Miranda relative to larger neighbors can be explained by deep porosity, but also by bulk compositional differences. Recent work has strengthened the case for significant porosity. Halley's nucleus was found to have a density near 0.6 g/cu cm, Janus and Epimethus were proposed to have densities near 0.7 g/cu cm, densities almost certainly due to high porosity. The irregular-spherical shape transition of icy satellites was quantitatively explained by low conductivity regoliths. A creative structure/thermal history model for Mimas simultaneously accounts quantitatively for Mimas' low density and moment of inertia by invoking initial high-porosity and subsequent compaction in the deep interior by thermal creep. The main problem with this promising model is that approximately 7 percent predicts a reduction in Mimas' radius, implying significant compressional failure and prevention of extensional tectonics, in contradiction to the observed extensional features and inferred 1 percent expansion in radius.

Croft, Steven K.↗

DOE OSTI2023

Similarity Downselection: Finding the n Most Dissimilar Molecular Conformers for Reference-Free Metabolomics

Computational methods for creating in silico libraries of molecular descriptors (e.g., collision cross sections) are becoming increasingly prevalent due to the limited number of authentic reference materials available for traditional library building. These so-called “reference-free metabolomics” methods require sampling sets of molecular conformers in order to produce high accuracy property predictions. Due to the computational cost of the subsequent calculations for each conformer, there is a need to sample the most relevant subset and avoid repeating calculations on conformers that are nearly identical. The goal of this study is to introduce a heuristic method of finding the most dissimilar conformers from a larger population in order to help speed up reference-free calculation methods and maintain a high property prediction accuracy. Finding the set of the n items most dissimilar from each other out of a larger population becomes increasingly difficult and computationally expensive as either n or the population size grows large. Because there exists a pairwise relationship between each item and all other items in the population, finding the set of the n most dissimilar items is different than simply sorting an array of numbers. For instance, if you have a set of the most dissimilar n = 4 items, one or more of the items from n = 4 might not be in the set n = 5. An exact solution would have to search all possible combinations of size n in the population exhaustively. We present an open-source software called similarity downselection (SDS), written in Python and freely available on GitHub. SDS implements a heuristic algorithm for quickly finding the approximate set(s) of the n most dissimilar items. We benchmark SDS against a Monte Carlo method, which attempts to find the exact solution through repeated random sampling. We show that for SDS to find the set of n most dissimilar conformers, our method is not only orders of magnitude faster, but it is also more accurate than running Monte Carlo for 1,000,000 iterations, each searching for set sizes n = 3–7 out of a population of 50,000. We also benchmark SDS against the exact solution for example small populations, showing that SDS produces a solution close to the exact solution in these instances. Using theoretical approaches, we also demonstrate the constraints of the greedy algorithm and its efficacy as a ratio to the exact solution.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Group Additivity Determination for Oxygenates, Oxonium Ions, and Oxygen-Containing Carbenium Ions

Bio-oil produced from biomass fast pyrolysis often requires catalytic upgrading to remove oxygen and acidic species over zeolite catalysts. The elementary reactions in the mechanism for this process involve carbenium and oxonium ions. In order to develop a detailed kinetic model for the catalytic upgrading of biomass, rate constants are required for these elementary reactions. The parameters in the Arrhenius equation can be related to thermodynamic properties through structure-reactivity relationships, such as the Evans-Polanyi relationship. For this relationship, enthalpies of formation of each species are required, which can be reasonably estimated using group additivity. However, the literature previously lacked group additivity values for oxygenates, oxonium ions, and oxygen-containing carbenium ions. In this work, 71 group additivity values for these types of groups were regressed, 65 of which had not been reported previously and six of which were newly estimated based on regression in the context of the 65 new groups. Heats of formation based on atomization enthalpy calculations for a set of reference molecules and isodesmic reactions for a small set of larger species for which experimental data was available were used to demonstrate the accuracy of the Gaussian-4 quantum mechanical method in estimating enthalpies of formation for species involving the moieties of interest. Isodesmic reactions for a total of 195 species were constructed from the reference molecules to calculate enthalpies of formation that were used to regress the group additivity values. The results showed an average deviation of 1.95 kcal/mol between the values calculated from Gaussian-4 and isodesmic reactions versus those calculated from the group additivity values that were newly regressed. Importantly, the new groups enhance the database for group additivity values, especially those involving oxonium ions.

09 BIOMASS FUELS↗

DOE OSTI2022

Pendant Group Modifications Provide Graft Copolymer Silicones with Exceptionally Broad Thermomechanical Properties

Graft copolymers offer a versatile platform for the design of self-assembling materials; however, simple strategies for precisely and independently controlling the thermomechanical and morphological properties of graft copolymers remain elusive. Here, using a library of 92 polynorbornene-graft-polydimethylsiloxane (PDMS) copolymers, we discover a versatile backbone-pendant sequence-control strategy that addresses this challenge. Small structural variations of pendant groups, e.g., cyclohexyl versus n-hexyl, of small-molecule comonomers have dramatic impacts on order-to-disorder transitions, glass transitions, mechanical properties, and morphologies of statistical and block silicone-based graft copolymers, providing an exceptionally broad palette of designable materials properties. For example, statistical graft copolymers with high PDMS volume fractions yielded unbridged body-centered cubic morphologies that behaved as soft plastic crystals. By contrast, lamellae-forming graft copolymers provided robust, yet reprocessable silicone thermoplastics (TPs) with transition temperatures spanning over 160 °C and elastic moduli as high as 150 MPa despite being both unentangled and un-cross-linked. Altogether, this study reveals a new pendant-group-mediated self-assembly strategy that simplifies graft copolymer synthesis and enables access to a diverse family of silicone-based materials, setting the stage for the broader development of self-assembling materials with tailored performance specifications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

X-ray and Sunyaev-Zel'Dovich properties of the warm-hot intergalactic medium

We use numerical simulations to predict the soft X-ray ([0.4-0.6] keV) and Sunyaev-Zel'dovich (SZ) signal (at 150 GHz) from a large-scale structure in the universe and then compute two-point statistics to study the spatial distribution and time evolution of the signals. The average X-ray signal predicted for the warm-hot intergalactic medium (WHIM) is in good agreement with observational constraints that set it at about 10% of the total diffuse X-ray background. The characteristic angle computed with the autocorrelation function is of the order of some arcminutes and becomes smaller at higher redshift. The power spectrum peak of the SZ due to the WHIM is at l ∼ 10,000 and has an amplitude of ∼0.2 μK{sup 2}, about one order of magnitude below the signal measured with telescopes like Planck, Atacama Cosmology Telescope, and South Pole Telescope. Even if the high-redshift WHIM signal is too weak to be detected using X-rays only, the small-scale correlation between X-ray and SZ maps is dominated by the high-redshift WHIM. This makes the analysis of the SZ signal in support of X-rays a promising tool to study the early time WHIM.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1999

Laminar Dust Flames: A Program of Microgravity and Ground Based Studies at McGill

Fundamental knowledge of heterogeneous combustion mechanisms is required to improve utilization of solid fuels (e.g. coal), safe handling of combustible dusts in industry, and solid propulsion systems. The objective of the McGill University research program on dust combustion is to obtain a reliable set of data on basic combustion parameters for dust suspensions (i.e. laminar burning velocity, flame structure, quenching distance, flammability limits, etc.) over a range of particle sizes, dust concentrations, and types of fuel. This set of data then permits theoretical models to be validated and, when necessary, new models to be developed to describe the detailed reaction mechanisms and transport processes. Microgravity is essential to the generation of a uniform dust suspension of arbitrary particle size and concentration. When particles with a characteristic size on the order of tens of microns are suspended, they rapidly settle in a gravitational field. To maintain a particulate in suspension for time duration adequate to carry out combustion experiments invariably requires continuous convective flow in excess of the gravitational settling velocity (which is comparable with and can even exceed the dust laminar burning velocity). This makes the experiments turbulent in nature and thus renders it impossible to study laminar dust flames. Even for small particle sizes on the order of microns, a stable laminar dust flow can be maintained only for relatively low dust concentrations at normal gravity conditions. High dust loading leads to gravitational instability of the dust cloud and to the formation of recirculation cells in the dust suspension in a confined volume, or to the rapid sedimentation of the dense dust cloud, as a whole, in an unconfined volume. Many important solid fuels such as carbon and boron also have low laminar flame speeds (of the order of several centimeters per second). Convection that occurs in combustion products due to buoyancy disrupts the low speed dust flames and makes observation of such flames at normal gravity difficult.

Goroshin, Sam↗

DOE OSTI2022

On the Jet–Ejecta Interaction in 3D GRMHD Simulations of a Binary Neutron Star Merger Aftermath

Short γ-ray burst (sGRB) jets form in the aftermath of a neutron star merger, drill through disk winds and dynamical ejecta, and extend over four to five orders of magnitude in distance before breaking out of the ejecta. We present the first 3D general-relativistic magnetohydrodynamic sGRB simulations to span this enormous scale separation. They feature three possible outcomes: jet+cocoon, cocoon, and neither. Typical sGRB jets break out of the dynamical ejecta if (i) the bound ejecta's isotropic equivalent mass along the pole at the time of the BH formation is ≲10 -4 M ⊙ , setting a limit on the delay time between the merger and BH formation, otherwise, the jets perish inside the ejecta and leave the jet-inflated cocoon to power a low-luminosity sGRB; (ii) the postmerger remnant disk contains a strong large-scale vertical magnetic field, ≳1015 G; and (iii) if the jets are weak (≲10 50 erg), the ejecta's isotropic equivalent mass along the pole must be small (≲10 -2 M ⊙ ). Generally, the jet structure is shaped by the early interaction with disk winds rather than the dynamical ejecta. As long as our jets break out of the ejecta, they retain a significant magnetization (≲1), suggesting that magnetic reconnection is a fundamental property of sGRB emission. The angular structure of the outflow isotropic equivalent energy after breakout consistently features a flat core followed by a steep power-law distribution (slope ≳3), similar to hydrodynamic jets. In the cocoon-only outcome, the dynamical ejecta broadens the outflow angular distribution and flattens it (slope ~1.5).

Jets↗

NASA NTRS2013

Calculating and Mitigating the Risk of a Cut Glove to a Space Walking Astronaut

One of the high risk operations on the International Space Station (ISS) is conducting a space walk, or an Extra Vehicular Activity (EVA). Threats to the space walking crew include airlock failures, space suit failures, and strikes from micro ]meteoroids and orbital debris (MM/OD). There are risks of becoming untethered from the space station, being pinched between the robotic arm and a piece of equipment, tearing your suit on a sharp edge, and other human errors that can be catastrophic. For decades NASA identified and tried to control sharp edges on external structure and equipment by design; however a new and unexpected source of sharp edges has since become apparent. Until recently, one of the underappreciated environmental risks was damage to EVA gloves during a spacewalk. The ISS has some elements which have been flying in the environment of space for over 14 years. It has and continues to be bombarded with MM/OD strikes that have created small, sharp craters all over the structure, including the dedicated EVA handrails and surrounding structure. These craters are capable of cutting through several layers of the EVA gloves. Starting in 2006, five EVA crewmembers reported cuts in their gloves so large they rendered the gloves unusable and in some cases cut the spacewalk short for the safety of the crew. This new hazard took engineers and managers by surprise. NASA has set out to mitigate this risk to safety and operations by redesigning the spacesuit gloves to be more resilient and designing a clamp to isolate MM/OD strikes on handrails, and is considering the necessity of an additional tool to repair strikes on non ]handrail surfaces (such as a file). This paper will address how the ISS Risk Team quantified an estimate of the MM/OD damage to the ISS, and the resulting likelihood of sustaining a cut glove in order to measure the effectiveness of the solutions being investigated to mitigate this risk to the mission and crew.

Castillo, Theresa↗

DOE OSTI2020

Very massive tracers and higher derivative biases

Most of the upcoming cosmological information will come from analyzing the clustering of the Large Scale Structures (LSS) of the universe through LSS or CMB observations. It is therefore essential to be able to understand their behavior with exquisite precision. The Effective Field Theory of Large Scale Structures (EFTofLSS) provides a consistent framework to make predictions for LSS observables in the mildly non-linear regime. Herein we focus on biased tracers. We argue that in calculations at a given order in the dark matter perturbations, highly biased tracers will underperform because of their larger higher derivative biases. A natural prediction of the EFTofLSS is therefore that by simply adding higher derivative biases, highly massive tracers should perform comparably well. We implement this prediction for the halo-halo and the halo-matter power spectra at one loop, and the halo-halo-halo, halo-halo-matter, and halo-matter-matter bispectra at tree-level, and compare with simulations. We find good agreement with the prediction: at $z$ = 0, for all tracers, we are able to match the power spectra up to $k ≃$ 0.28$h$ Mpc -1 , as well as a small set of about 10 2 bispectra triangles up to $k ≃$ 0.17$h$ Mpc -1 . We also discuss the limitations of our study and some avenues to pursue to further establish these findings.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

A Physics-Based Data-Driven Approach for Modeling of Environmental Degradation in Elastomers

Abstract Elastomers are now commonly used in a number of industries, including aerospace, structure, transportation, shipbuilding, and automotive, due to their excellent workability, formability, and flexibility. During their activity, elastomers are subjected to harsh environmental conditions, which decreases their resilience. False predictions made early in their lives can have major financial and environmental implications. Elastomers’ performance and properties, such as strength, durability, and density, are influenced by chemical changes in these materials, known as degradation, which occurs over time. This process can alter the morphology of a polymer matrix as well as cause chain scission and cross-linking, resulting in different behaviors than that of the unaged material. To demonstrate the effect of thermaloxidative aging on the mechanical behavior of elastomers, several experimental and theoretical models have been proposed. In view of the large volume of experimental data available on micro-structural evolution in the course of aging, we propose a physics-based data-driven approach to overcome the shortcomings of both phenomenological and micro-mechanical models. This work presents a novel thermodynamically consistent, multiagent machine-learned model for predicting the constitutive behavior of cross-linked elastomers during environmental aging, such as thermo-oxidative and hydrolytic aging for various states of deformation. Single mechanism degradation changes the polymer matrix over time where it is causing chain scission, reduction of cross-links, and morphology change. To capture the idealized Mullins effect and permanent set due to the effect of single aging mechanisms on nonlinear mechanical responses of elastomers, we propose a data-driven model for simulating inelastic elements in a polymer matrix. By using a sequential order reduction, we were able to reduce the 3D stress-strain tensor mapping problem to a small number of super-constrained 1D mapping problems. To systematically classify such mapping problems into a few categories, an assembly of multiple replicated conditional neural network learning agents (L-agents) is used based on our recent work. Each category is represented by a different type of agent. The effect of deformation history, aging time, and aging temperature is captured by this model. The model is validated using a broad collection of data, ranging from our experimental results to data from the literature. In addition, thermodynamic consistency and frame independence are investigated. The most significant achievements of this model are its precision, simplicity, and prediction of inelasticity under various states of deformation. The model’s accuracy and simplicity make it a good option for commercial and industrial applications. Conveniently, due to the model modular nature, it can be expanded in the future to include viscoelasticity and non-isotropic formation for better precision.

Ghaderi, Aref↗

DOE OSTI2023

Vibration Analysis of a Unimorph Nanobeam with a Dielectric Layer of Both Flexoelectricity and Piezoelectricity

In this study, for the first time, free and forced vibrational responses of a unimorph nanobeam consisting of a functionally graded base, along with a dielectric layer of both piezoelectricity and flexoelectricity, is investigated based on paradox-free local/nonlocal elasticity. The formulation and boundary conditions are attained by utilizing the energy method Hamilton’s principle. In order to set a comparison, the formulation of a model in the framework of differential nonlocal is first presented. An effective implementation of the generalized differential quadrature method (GDQM) is then utilized to solve higher-order partial differential equations. This method can be utilized to solve the complex equations whose analytic results are quite difficult to obtain. Lastly, the impact of various parameters is studied to characterize the vibrational behavior of the system. Additionally, the major impact of flexoelectricity compared to piezoelectricity on a small scale is exhibited. The results show that small-scale flexoelectricity, rather than piezoelectricity, is dominant in electromechanical coupling. One of the results that can be mentioned is that the beams with higher nonlocality have the higher voltage and displacement under the same excitation amplitude. The findings can be helpful for further theoretical as well as experimental studies in which dielectric material is used in smart structures.

36 MATERIALS SCIENCE↗

DOE OSTI2015

In-situ Neutron Scattering Determination of 3D Phase-Morphology Correlations in Fullerene Block Copolymer Systems

High efficiency solar energy devices can potentially meet all global energy requirements by efficiently harvesting energy from the solar spectrum. However, for solar technologies to be ubiquitous and meet the global power requirements, innovative and revolutionary approaches to trap solar energy are needed. In this regard, organic photovoltaics (OPVs) have drawn much attention, largely due to the ease with which OPVs can be manufactured at much lower costs compared to conventional inorganic PVs. Currently the most efficient OPV devices (at ~10%) are still below a technologically useful efficiency (~15%). It can be argued that to date most of the development of the OPVs has been driven by their electronic properties, without much consideration or understanding of the structure and morphology of the organic components and in particular how these affect the performance of the solar cell devices. It is only in the last few years that the latter has begun to be addressed. Arguably, without a complete understanding of the effect of morphology and structure on device performance, the theoretical maximum efficiency of these devices is unlikely to ever be realized. A thorough understanding of the structure and morphology of the polymers and how this affects device efficiency is vital to achieve the full potential of OPVs. If OPV devices with 15% efficiency can be achieved, coupled with the predicted low cost of processing, such devices would create an enabling technology, making these types of solar cells significant power generators and thereby reduce the dependency on conventional energy sources. This would fulfill the economic solar energy challenge identified by the NAE in their Grand Challenges of the 21st Century. In this project, we conducted a directed series of experiments to determine morphology-property correlations in bulk heterojunction films by careful control of the OPV structure and morphology. Unlike most research undertaken in the PV arena, this is mostly a fundamental study that does not set out to evaluate new materials or produce devices, but rather we wish to understand from first principles how the molecular structure of polymer-fullerene mixtures determined using neutron scattering (small angle neutron scattering and neutron reflection) affects device characteristics and consequently performance. While this seems a very obvious question to ask, this critical understanding is far from being realized despite the wealth of studies into OPV’s and is severely limiting organic PV devices from achieving their theoretical potential. Despite the fundamental nature of proposed work, it is essential to remain technologically relevant and therefore to ensure we address these issues we have developed relationships on the fundamental nature of structure-processing-property paradigm as applied to future need for large area, flexible OPV devices. Nanoscale heterojunction systems consisting of fullerenes dispersed in conjugated polymers are promising materials candidates for achieving high performance organic photovoltaic (OPV) devices. In order to understand the phase behavior in these devices, neutron reflection is used to determine the behavior of model conjugated polymer-fullerene mixtures. Neutron reflection is particularly useful for these types of thin film studies since the fullerene generally have a high scattering contrast with respect to most polymers. We are studying model bulk heterojunction (BHJ) films based on mixtures of poly(3-hexyl thiophene)s (P3HT), a widely used photoconductive polymer, and different fullerenes (C60, PCBM and bis-PCBM). The characterization technique of neutron reflectivity measurements have been used to determine film morphology in a direction normal to the film surfaces. The novelty of the approach over previous studies is that the BHJ layer is sandwiched between a PEDOT/PSS and Al layers in real device configuration. Using this model system, the effect of typical thermal annealing processes on the film development as a function of the polythiophene-fullerene mixtures is measured.

14 SOLAR ENERGY↗