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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 1,387 records · Page 77
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Coupling and Decoupling between Stickers and Backbones in Associating Polymers with Terminally Functionalized Side Chains

Associating polymers have recently attracted tremendous attention as self-healing polymers due to the dynamic reversibility of sticker association–dissociation processes. These sticker dynamics inevitably slow significantly as segmental dynamics decelerate below the glass transition temperature that limits the operational temperatures of associating polymers. Using broadband dielectric spectroscopy on a new set of associating polymers composed side chains of various lengths and terminal carboxylic-acid sticker functionality, we discovered an unexpected decoupling near the glass transition (T g ) between the slower backbone and fast sticker motions. These two motions have distinct activation energies for the motion of the sulfur linkage adjacent to the backbone (~22 to 26 kJ/mol) and the carboxylic acid groups (~5 to 8 kJ/mol). A second decoupling appears in the polymer with the longest side chain length at T g – 20 K, reflecting the dynamics of various carboxylic acid binding configurations. Furthermore, our findings open the door to design associating polymers with the capability of sticker association/dissociation at low temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Host phylogeny matters: Examining sources of variation in infection risk by blood parasites across a tropical montane bird community in India

Abstract Background Identifying patterns and drivers of infection risk among host communities is crucial to elucidate disease dynamics and predict infectious disease risk in wildlife populations. Blood parasites of the genera Plasmodium and Haemoproteus are a diverse group of vector-borne protozoan parasites that affect bird populations globally. Despite their widespread distribution and exceptional diversity, factors underlying haemosporidian infection risk in wild bird communities remain poorly understood. While some studies have examined variation in avian haemosporidian risk, researchers have primarily focused on host ecological traits without considering host phylogenetic relationships. In this study, we employ a phylogenetically informed approach to examine the association between host ecological traits and haemosporidian infection risk in endemic bird communities in the Western Ghats Sky Islands. Methods We used parasite sequence data based on partial mitochondrial cytochrome b gene, that was amplified from genomic DNA extracted from 1177 birds (28 species) across the Western Ghats to assess infection of birds with haemosporidian parasites. We employed a Bayesian phylogenetic mixed effect modelling approach to test whether haemosporidian infection risk was affected by seven species-specific and four individual-level ecological predictors. We also examined the effect of host phylogenetic relationships on the observed patterns of variation in haemosporidian infection risk by estimating phylogenetic signal. Results Our study shows that host ecological traits and host phylogeny differentially influence infection risk by Plasmodium (generalist parasite) and Haemoproteus (specialist parasite). For Plasmodium , we found that sociality, sexual dimorphism and foraging strata were important ecological predictors. For Haemoproteus , patterns of infection risk among host species were associated with sociality, species elevation and individual body condition. Interestingly, variance in infection risk explained by host phylogeny was higher for Haemoproteus parasites compared to Plasmodium . Conclusions Our study highlights that while host ecological traits promoting parasite exposure and host susceptibility are important determinants of infection risk, host phylogeny also contributes substantially to predicting patterns of haemosporidian infection risk in multi-host communities. Importantly, infection risk is driven by joint contributions of host ecology and host phylogeny and studying these effects together could increase our ability to better understand the drivers of infection risk and predict future disease threats. Graphical abstract

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2012

Molecular Structure and Free Energy Landscape for Electron Transport in the Deca-Heme Cytochrome MtrF

The free energy profile for electron flow through the bacterial deca-heme cytochrome MtrF has been computed using thermodynamic integration and classical molecular dynamics. The extensive calculations on two versions of the structure help validate the method and results, because differences in the profiles can be related to differences in the charged amino acids local to specific heme groups. First estimates of reorganization free energies λ yield a range consistent with expectations for partially solvent exposed cofactors, and reveal an activation energy range surmountable for electron flow. Future work will aim at increasing the accuracy of λ with polarizable force field dynamics and quantum chemical energy gap calculations, as well as quantum chemical computation of electronic coupling matrix elements.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2016

SHOULD ONE USE THE RAY-BY-RAY APPROXIMATION IN CORE-COLLAPSE SUPERNOVA SIMULATIONS?

We perform the first self-consistent, time-dependent, multi-group calculations in two dimensions (2D) to address the consequences of using the ray-by-ray+ transport simplification in core-collapse supernova simulations. Such a dimensional reduction is employed by many researchers to facilitate their resource-intensive calculations. Our new code (Fornax) implements multi-D transport, and can, by zeroing out transverse flux terms, emulate the ray-by-ray+ scheme. Using the same microphysics, initial models, resolution, and code, we compare the results of simulating 12, 15, 20, and 25 M {sub ⊙} progenitor models using these two transport methods. Our findings call into question the wisdom of the pervasive use of the ray-by-ray+ approach. Employing it leads to maximum post-bounce/pre-explosion shock radii that are almost universally larger by tens of kilometers than those derived using the more accurate scheme, typically leaving the post-bounce matter less bound and artificially more “explodable.” In fact, for our 25 M {sub ⊙} progenitor, the ray-by-ray+ model explodes, while the corresponding multi-D transport model does not. Therefore, in two dimensions, the combination of ray-by-ray+ with the axial sloshing hydrodynamics that is a feature of 2D supernova dynamics can result in quantitatively, and perhaps qualitatively, incorrect results.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Symmetry Breaking Charge Transfer in DNA-Templated Perylene Dimer Aggregates

Molecular aggregates are of interest to a broad range of fields including light harvesting, organic optoelectronics, and nanoscale computing. In molecular aggregates, nonradiative decay pathways may emerge that were not present in the constituent molecules. Such nonradiative decay pathways may include singlet fission, excimer relaxation, and symmetry-breaking charge transfer. Singlet fission, sometimes referred to as excitation multiplication, is of great interest to the fields of energy conversion and quantum information. For example, endothermic singlet fission, which avoids energy loss, has been observed in covalently bound, linear perylene trimers and tetramers. In this work, the electronic structure and excited-state dynamics of dimers of a perylene derivative templated using DNA were investigated. Specifically, DNA Holliday junctions were used to template the aggregation of two perylene molecules covalently linked to a modified uracil nucleobase through an ethynyl group. The perylenes were templated in the form of monomer, transverse dimer, and adjacent dimer configurations. The electronic structure of the perylene monomers and dimers were characterized via steady-state absorption and fluorescence spectroscopy. Initial insights into their excited-state dynamics were gleaned from relative fluorescence intensity measurements, which indicated that a new nonradiative decay pathway emerges in the dimers. Femtosecond visible transient absorption spectroscopy was subsequently used to elucidate the excited-state dynamics. A new excited-state absorption feature grows in on the tens of picosecond timescale in the dimers, which is attributed to the formation of perylene anions and cations resulting from symmetry-breaking charge transfer. Given the close proximity required for symmetry-breaking charge transfer, the results shed promising light on the prospect of singlet fission in DNA-templated molecular aggregates.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Hydroesterification of Polycyclooctene to Access Linear Ethylene Ethyl Acrylate Copolymers as a Step Toward Polyolefin Functionalization

To advance a strategy of polymer-to-polymer upcycling of waste polyolefin by dehydrogenation then functionalization, we report successful hydroesterification of polycyclooctene (PCOE), an analogue for partially unsaturated polyethylene. Here, we convert PCOE to a linear analog for poly(ethylene-co-ethyl acrylate) (EEA) across a range of ethyl acrylate incorporations (0 to 18 mol % of ethylene units). The ester incorporation was well controlled by reaction time, and the remaining C=C bonds were subsequently hydrogenated. Here, the bulky ethyl acrylate groups did not incorporate into orthorhombic PE crystals, decreasing the crystallinity, crystallite size, and melting temperature with increasing functionalization. Additionally, hydroesterification tuned the dynamic mechanical properties, decreasing both the glass transition temperature and the storage modulus in the rubbery regime with greater functionalization. The linear EEA analogs reported here achieve remarkable extensibility (strain > 4000%) and high toughness, comparable to commercial random and branched EEA. Ultimately, we demonstrate successful conversion of an analogue to dehydrogenated PE to a linear EEA with favorable mechanical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Synthesis, crystal structure, electrical properties, and sodium transport pathways of the new arsenate Na{sub 4}Co{sub 7}(AsO{sub 4}){sub 6}

A new sodium cobalt (II) arsenate Na{sub 4}Co{sub 7}(AsO{sub 4}){sub 6} has been synthesized by a solid-state reaction and its crystal structure determined from single crystal X-ray diffraction data. It crystallizes in the monoclinic system, space group C2/m, with a=10.7098(9) Å, b=14.7837(9) Å, c=6.6845(7) Å, and β=105.545(9)°. The structure is described as a three-dimensional framework built up of corner-edge sharing CoO{sub 6}, CoO{sub 4} and AsO{sub 4} polyhedra, with interconnecting channels along [100] in which the Na{sup +} cations are located. The densest ceramics with relative density of 94% was obtained by ball milling and optimization of sintering temperature, and its microstructure characterized by scanning electron microscopy. The electrical properties of the ceramics were studied over a temperature interval from 280 °C to 560 °C using the complex impedance spectroscopy over the range of 13 MHz–5 Hz. The ionic bulk conductivity value of the sample at 360 °C is 2.51 10{sup −5} S cm{sup −1} and the measured activation energy is Ea=1 eV. The sodium migration pathways in the crystal structure were investigated computationally using the bond valence site energy (BVSE) model and classical molecular dynamics (MD) simulations. - Graphical abstract: Correlation between crystal structure, microstructure and ionic conductivity . Display Omitted - Highlights: • A new arsenate Na{sub 4}Co{sub 7}(AsO{sub 4}){sub 6} was prepared by solid state reaction. • Its crystal structure was determined by powder X-ray diffraction. • Na{sup +} ionic conductivity was probed by complex impedance spectroscopy. • Na{sup +} conduction pathways were modeled by bond-valence method and molecular dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

On the Information in Spike Timing: Neural Codes Derived from Polychronous Groups

There is growing evidence regarding the importance of spike timing in neural information processing, with even a small number of spikes carrying information, but computational models lag significantly behind those for rate coding. Experimental evidence on neuronal behavior is consistent with the dynamical and state dependent behavior provided by recurrent connections. This motivates the minimalistic abstraction investigated in this paper, aimed at providing insight into information encoding in spike timing via recurrent connections. We employ information-theoretic techniques for a simple reservoir model which encodes input spatiotemporal patterns into a sparse neural code, translating the polychronous groups introduced by Izhike-vich into codewords on which we can perform standard vector operations. Finally, we show that the distance properties of the code are similar to those for (optimal) random codes. In particular, the code meets benchmarks associated with both linear classification and capacity, with the latter scaling exponentially with reservoir size.

computational modeling↗
DOE OSTI2019

Tracking Aerosol Convective Interactions Experiment (TRACER) Science Plan

Convective clouds play an important role in the Earth’s climate system as a driver of large-scale circulations and a primary mechanism for the transport of heat, moisture, aerosols, and momentum throughout the troposphere. Despite their climatic importance, multi-scale models continue to have persistent biases produced by insufficient representation of convective clouds. This is the result of an incomplete understanding of key processes such as convective initiation, updraft and downdraft dynamics, cloud and precipitation microphysics, and aerosol-convection interactions. The Aerosol-Cloud-Precipitation-Climate Initiative, an international research group dedicated to advancing understanding of aerosol impacts on clouds relevant to climate, has identified the Houston, Texas region as an optimal location for targeted studies of aerosol-convection interactions within frequently developing isolated deep convection. Houston lies within a humid subtropical climate regime, where onshore flow and sea-breeze convection interact with a range of aerosol conditions associated with Houston’s urban and industrial emissions. Pilot studies have suggested that convective clouds in this region are potentially significantly impacted by the varying aerosol conditions. To increase our understanding of convective cloud life cycles and aerosol-convection interactions, the Tracking Aerosol Convection Interactions Experiment (TRACER) aims to collect a comprehensive data set focused on the evolution of convective clouds and the environment (including aerosol, cloud, thermodynamics, and lightning) in which the clouds initiate, grow, and decay. A unique component of TRACER is that a large number of individual, isolated convective cells will be tracked and measured in high spatial and temporal resolution for the purposes of: (i) Characterizing and linking convective cloud kinematic and microphysical life cycles, (ii) Quantifying environmental thermodynamic and kinematic controls on convective life cycle properties, (iii) Isolating and quantifying the impacts of aerosol properties on convective cloud kinematic and microphysical evolution. TRACER includes a one-year deployment of the U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) user facility’s first ARM Mobile Facility (AMF1) and second-generation C-Band Scanning ARM Precipitation Radar (CSAPR2) aimed at collecting statistical data sets of cloud, precipitation, atmospheric state, and aerosol under varying aerosol loading and local circulation (sea breeze and urban heat island) conditions. A four-month intensive operational period (IOP) from June through September will include deployment of an ancillary site with aerosol, atmospheric state, and precipitation measurements at a location rarely impacted by Houston’s anthropogenic emissions, which will be commonplace near the AMF1 site. Convective cell tracking by the CSAPR2 will provide high-resolution polarimetric and velocity observations under a range of environmental (including aerosol loading) conditions. High-frequency radiosonde launches will capture quickly evolving thermodynamic and kinematic conditions near convective cells, a requirement for isolating aerosol effects on clouds. TRACER will additionally leverage a lightning mapping array, surface meteorological networks, and air pollution networks, and proposals will be entered to deploy additional mobile radar and radiosonde assets during the IOP. This unique combination of cloud, precipitation, lightning, aerosol, and atmospheric state measurements associated with tracked convective cells will ultimately improve our understanding of the convective cloud life cycle and its interaction with individual environmental factors such that improved, next-generation cumulus, microphysics, turbulence, and aerosol parameterizations can be designed.

Convective clouds, aerosols, cloud life cycle, atm↗
DOE OSTI2016

Cleaning graphene: A first quantum/classical molecular dynamics approach

Graphene outstanding properties created a huge interest in the condensed matter community and unprecedented fundings at the international scale in the hope of application developments. Recently, there have been several reports of incomplete removal of the polymer resists used to transfer as-grown graphene from one substrate to another, resulting in altered graphene transport properties. Finding a large-scale solution to clean graphene from adsorbed residues is highly desirable and one promising possibility would be to use hydrogen plasmas. In this spirit, we couple here quantum and classical molecular dynamics simulations to explore the kinetic energy ranges required by atomic hydrogen to selectively etch a simple residue—a CH{sub 3} group—without irreversibly damaging the graphene. For incident energies in the 2–15 eV range, the CH{sub 3} radical can be etched by forming a volatile CH{sub 4} compound which leaves the surface, either in the CH{sub 4} form or breaking into CH{sub 3} + H fragments, without further defect formation. At this energy, adsorption of H atoms on graphene is possible and further annealing will be required to recover pristine graphene.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1974

User's instructions for the Guyton circulatory dynamics model using the Univac 1110 batch and demand processing (with graphic capabilities)

The model presents a systems analysis of a human circulatory regulation based almost entirely on experimental data and cumulative present knowledge of the many facets of the circulatory system. The model itself consists of eighteen different major systems that enter into circulatory control. These systems are grouped into sixteen distinct subprograms that are melded together to form the total model. The model develops circulatory and fluid regulation in a simultaneous manner. Thus, the effects of hormonal and autonomic control, electrolyte regulation, and excretory dynamics are all important and are all included in the model.

Archer, G. T.↗
DOE OSTI2018

Tuning Inner-Ear Tip-Link Affinity Through Alternatively Spliced Variants of Protocadherin-15

Human hearing relies upon the tip-to-tip interaction of two nonclassical cadherins, protocadherin-15 (PCDH15) and cadherin-23 (CDH23). Together, these proteins form a filament called the tip link that connects neighboring stereocilia of mechanosensitive hair cells. As sound waves enter the cochlea, the stereocilia deflect and tension is applied to the tip link, opening nearby transduction channels. Disruption of the tip link by loud sound or calcium chelators eliminates transduction currents and illustrates that tip-link integrity is critical for mechanosensing. Tip-link remodeling after disruption is a dynamic process, which can lead to the formation of atypical complexes that incorporate alternatively spliced variants of PCDH15. These variants are categorized into six groups (N1–N6) based upon differences in the first two extracellular cadherin (EC) repeats. Here, we characterized the two N-terminal EC repeats of all PCDH15 variants (pcdh15(N1) to pcdh15(N6)) and combined these variants to test complex formation. We solved the crystal structure of a new complex composed of CDH23 EC1-2 (cdh23) and pcdh15(N2) at 2.3 Å resolution and compared it to the canonical cdh23–pcdh15(N1) complex. While there were subtle structural differences, the binding affinity between cdh23 and pcdh15(N2) is ~6 times weaker than cdh23 and pcdh15(N1) as determined by surface plasmon resonance analysis. Steered molecular dynamics simulations predict that the unbinding force of the cdh23–pcdh15(N2) complex can be lower than the canonical tip link. Our results demonstrate that alternative heterophilic tip-link structures form stable protein–protein interactions in vitro and suggest that homophilic PCDH15–PCDH15 tip links form through the interaction of additional EC repeats.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Interfacial Structure and Kinetics

This grant focused on atomistic studies of the dynamics of grain boundaries in metals performed largely using molecular dynamics simulations. One of the foci of this period was on the appropriate thermodynamics in particular the grain boundary stiffness. We worked with a group of researchers at Carnegie Mellon University to make a comparison between grain growth simulations using our grain boundary thermodynamics data and experiments. A separate focus of the supported research looked at shear-driven grain boundary migration. The major focus of our work during this grant was a detailed consideration of the atomic mechanisms associated with grain boundary migration.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Source of Processable Vitrimer Viscosities: Swap Frequencies and Steric Factors

Vitrimers exhibit high, processable viscosities, where other polymers do not, and are among the most promising polymers for closed-loop material circularity. We sought to investigate the underlying chemical kinetic factors that result in high viscosities for vitrimers, which are crucial to designing vitrimers with tunable viscosity. To interrogate these factors, we achieved the first simulated predictions of real vitrimer viscosities, using a novel kinetic Monte Carlo molecular dynamics method, overcoming the time and length scale gaps to predict experimental bulk viscosities. The vitrimer architecture investigated is based on poly(dimethylsiloxane) chains and vinylogous urethane bond swaps. We probed the effects of the extent of free swapping groups, %F, the activation energy, E A , and the steric factor, ρ. The steric factor is related to the intrinsic reaction probability for molecules with sufficient energy. All three factors were found to be significant, but the role of ρ was found to be the biggest and also the most underappreciated. The results show that the inclusion of accurate ρ is of critical importance for viscosity predictions, with the evidence suggesting that the typical assumption of ρ = 1 is not valid for vitrimers and that, indeed, very low steric factors are present in bond-swap vitrimers such that values of ρ < 10 –10 may be typical. This greatly influences the bond exchange rates and, ultimately, the viscosities. Recognition of this result is necessary for the prediction of vitrimer viscosities from molecular simulations and to make vitrimers by design from molecular dynamics. We also investigated the effects that E A , ρ, and the number of free swapping groups have upon vitreous range temperatures, TV, with respect to achieving a specific viscosity (η V = 1 × 10 8 Pa·s), as well as for a commonly reported higher viscosity extrapolation (η V = 1 × 10 12 Pa·s). The evidence suggests that vitrimers may follow universal curves for E A vs T V , as a function of ρ. Finally, this study achieves the first of these comparisons of molecular simulations to experiments and reveals critical insights toward creating vitrimers by design, while providing a route for the prediction of T V from kinetic Monte Carlo molecular dynamics simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Gauged lepton flavour

The gauging of the lepton flavour group is considered in the Standard Model context and in its extension with three right-handed neutrinos. The anomaly cancellation conditions lead to a Seesaw mechanism as underlying dynamics for all leptons; in addition, it requires a phenomenologically viable setup which leads to Majorana masses for the neutral sector: the type I Seesaw Lagrangian in the Standard Model case and the inverse Seesaw in the extended model. Within the minimal extension of the scalar sector, the Yukawa couplings are promoted to scalar fields in the bifundamental of the flavour group. The resulting low-energy Yukawa couplings are proportional to inverse powers of the vacuum expectation values of those scalars; the protection against flavour changing neutral currents differs from that of Minimal Flavour Violation. In every case, the μ - τ flavour sector exhibits rich and promising phenomenological signals.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

A course-grained model for polyethylene glycol polymer

A coarse-grained (CG) model of polyethylene glycol (PEG) was developed and implemented in CG molecular dynamics (MD) simulations of PEG chains with degree of polymerization (DP) 20 and 40. In the model, two repeat units of PEG are grouped as one CG bead. Atomistic MD simulation of PEG chains with DP = 20 was first conducted to obtain the bonded structural probability distribution functions (PDFs) and nonbonded pair correlation function (PCF) of the CG beads. The bonded CG potentials are obtained by simple inversion of the corresponding PDFs. The CG nonbonded potential is parameterized to the PCF using both an inversion procedure based on the Ornstein-Zernike equation with the Percus-Yevick approximation (OZPY{sup -1}) and a combination of OZPY{sup -1} with the iterative Boltzmann inversion (IBI) method (OZPY{sup -1}+IBI). As a simple one step method, the OZPY{sup -1} method possesses an advantage in computational efficiency. Using the potential from OZPY{sup -1} as an initial guess, the IBI method shows fast convergence. The coarse-grained molecular dynamics (CGMD) simulations of PEG chains with DP = 20 using potentials from both methods satisfactorily reproduce the structural properties from atomistic MD simulation of the same systems. The OZPY{sup -1}+IBI method yields better agreement than the OZPY{sup -1} method alone. The new CG model and CG potentials from OZPY{sup -1}+IBI method was further tested through CGMD simulation of PEG with DP = 40 system. No significant changes are observed in the comparison of PCFs from CGMD simulations of PEG with DP = 20 and 40 systems indicating that the potential is independent of chain length.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Generally covariant vs. gauge structure for conformal field theories

We introduce the natural lift of spacetime diffeomorphisms for conformal gravity and discuss the physical equivalence between the natural and gauge natural structure of the theory. Accordingly, we argue that conformal transformations must be introduced as gauge transformations (affecting fields but not spacetime point) and then discuss special structures implied by the splitting of the conformal group. -- Highlights: •Both a natural and a gauge natural structure for conformal gravity are defined. •Global properties and natural lift of spacetime transformations are described. •The possible definitions of physical state are considered and discussed. •The gauge natural theory has less physical states than the corresponding natural one. •The dynamics forces to prefer the gauge natural structure over the natural one.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗