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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

OH Group Dynamics of 1,3-Propanediol on TiO 2 (110)

Variable-temperature scanning tunneling microscopy and dispersion-corrected density functional theory were employed to study the interaction of 1,3 propanediol with reduced TiO2(110) surfaces. We find that at 300 K, 1,3-propanediol molecules dissociate via O-H bond scission of one of the OH groups on bridge-bonded oxygen (Ob) vacancy (VO) defects forming pairs of monoalkoxide (Ob-(CH2)3-OH) and bridge-bonded bonded hydroxyl (HOb) species. The OH group of the monoalkoxide species is bound to the adjacent 5-coordinated Ti4+ (Ti5c) sites. The Ob-(CH2)3-OH species are observed to rotate around their Ob anchor, switching the position of the OH between the two adjacent Ti5c rows. The rotating species are found to assist the cross-Ob row HOb hydrogen transfer. The OH group of the monoalkoxide species is further observed to dissociate forming bidentate type dioxo (Ob-(CH2)3-"O" _("Ti" _"5c" )) species and an additional HOb. The reversible interconversion between the mono- and di-oxo species illustrates a formation of the equilibrium between these conjugate acid/base pairs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Role of methyl groups in dynamics and evolution of biomolecules

Recent studies have discovered strong differences between the dynamics of nucleic acids (RNA and DNA) and proteins, especially at low hydration and low temperatures. This difference is caused primarily by dynamics of methyl groups that are abundant in proteins, but are absent or very rare in RNA and DNA. In this paper, we present a hypothesis regarding the role of methyl groups as intrinsic plasticizers in proteins and their evolutionary selection to facilitate protein dynamics and activity. We demonstrate the profound effect methyl groups have on protein dynamics relative to nucleic acid dynamics, and note the apparent correlation of methyl group content in protein classes and their need for molecular flexibility. Moreover, we note the fastest methyl groups of some enzymes appear around dynamical centers such as hinges or active sites. Methyl groups are also of tremendous importance from a ydrophobicity/folding/entropy perspective. These significant roles, however, complement our hypothesis rather than preclude the recognition of methyl groups in the dynamics and evolution of biomolecules.

Nickels, Jonathan D↗
DOE OSTI2024

Reductive Dynamic and Static Excited State Quenching of a Homoleptic Ruthenium Complex Bearing Aldehyde Groups

A new homoleptic Ru polypyridyl complex bearing two aldehyde groups on each bipyridine ligand, [Ru(dab) 3 ](PF 6 ) 2 , where dab is 4,4′-dicarbaldehyde-2,2′-bipyridine, was synthesized, characterized, and utilized for iodide photo-oxidation studies. In acetonitrile (CH 3 CN) solution, the complex displayed an intense metal-to-ligand charge transfer (MLCT) absorbance maximum at 475 nm (ε = 22,000 M –1 cm –1 ) and an infrared (IR) band at 1712 cm –1 assigned to the pendent aldehyde groups. Visible light excitation in air-saturated solution resulted in room temperature photoluminescence (PL) with a maximum at 675 nm, a quantum yield, ϕ PL = 0.048, and an excited state lifetime, τ ο = 440 ns, from which radiative and nonradiative relaxation rate constants were extracted, k r = 9.1 × 10 4 s –1 and knr = 1.8 × 10 6 s –1 . Pulsed visible light excitation yielded transient UV–vis and IR absorption spectra consistent with an MLCT excited state; relaxation occurred with the maintenance of two isosbestic points in the visible region, and a lifetime that agreed with that measured by time-resolved PL. Cyclic voltammetry studies in a CH 3 CN solution with 0.1 M TBAPF 6 electrolyte revealed a quasi-reversible oxidation, E°(Ru III/II ) = +1.25 V vs. Fc +/0 , and three sequential one-electron reductions at −1.10, −1.25, and −1.54 V vs. Fc +/0 . Here, an excited state reduction potential of E°(Ru *2+/+ ) = +0.89 V vs. Fc +/0 was estimated with the Rehm–Weller expression. Titration of tetrabutylammonium iodide, TBAI, into a CD 3 CN solution of [Ru(dab) 3 ](PF 6 ) 2 resulted in significant shifts in the aldehyde H atom and 3,3′-biypridyl resonances that were analyzed with a 1:1 equilibrium model, from which K eq = 460 M –1 was extracted, increasing to 5800 M –1 when the solvent was changed to acetone-d 6 . Iodide titrations resulted in a significant quenching of the [Ru(dab) 3 ] *2+ lifetime and quantum yield in both CH 3 CN and acetone solvents. In CH 3 CN, the quenching was mainly dynamic and well described by the Stern–Volmer model, from which a quenching rate constant, k q , of 4.5 × 10 10 M –1 s –1 and an equilibrium constant, K eq , of 8.3 × 10 3 M –1 were obtained. In acetone, the static quenching pathway by iodide was greatly enhanced, with a K eq of 1.2 × 10 4 M –1 and a higher k q of 9.2 × 10 10 M –1 s –1 .

Aldehydes↗
DOE OSTI2021

Emergent Recursive Multiscale Interaction in Complex Systems

This project studied the potential for multiscale group dynamics in complex social systems, including emergent recursive interaction. Current social theory on group formation and interaction focuses on a single scale (individuals forming groups) and is largely qualitative in its explanation of mechanisms. We combined theory, modeling, and data analysis to find evidence that these multiscale phenomena exist, and to investigate their potential consequences and develop predictive capabilities. In this report, we discuss the results of data analysis showing that some group dynamics theory holds at multiple scales. We introduce a new theory on communicative vibration that uses social network dynamics to predict group life cycle events. We discuss a model of behavioral responses to the COVID-19 pandemic that incorporates influence and social pressures. Finally, we discuss a set of modeling techniques that can be used to simulate multiscale group phenomena.

42 ENGINEERING↗
DOE OSTI2013

THE DARK MATTER HALO CONCENTRATION AND STELLAR INITIAL MASS FUNCTION OF A CASSOWARY GROUP

We exploit the group environment of the CAmbridge Sloan Survey Of Wide ARcs in the skY z = 0.3 lens J2158+0257 to measure the group dynamical mass as a complement to the central dynamical and lensing mass constraints. Follow-up spectroscopy of candidate group members is performed using VLT/FORS2. From the resulting N = 21 confirmed members, we measure the group dynamical mass by calibrating an analytic tracer mass estimator with cosmological simulations. The luminosity-weighted line-of-sight velocity dispersion and the Einstein radius of the lens are used as mass probes in the inner regions of the galaxy. Combining these three observational probes allows us to independently constrain the mass and concentration of the dark matter halo, in addition to the total stellar mass of the central galaxy. We find a dark matter halo in remarkably good agreement with simulations (log{sub 10} M{sub 200}/M{sub Sun} = 14.2 {+-} 0.2, c{sub 200}= 4.4{sup +1.6}{sub -1.4}) and a stellar mass-to-light ratio which favors a Salpeter initial mass function ((M/L)* = 5.7 {+-} 1.2). Our measurement of a normal halo concentration suggests that there is no discrepancy between simulations and observations at the group mass scale. This is in contrast to the cluster mass scale for which a number of studies have claimed over-concentrated halos. While the halo mass is robustly determined, and the halo concentration is not significantly affected by systematics, the resulting stellar mass-to-light ratio is sensitive to the choice of stellar parameters, such as density profile and velocity anisotropy.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Hydration-Induced Disorder Lowers the Energy Barriers for Methyl Rotation in Drug Molecules

The thermally activated dynamics of methyl groups are important for biochemical activity as they allow for a more efficient sampling of the energy landscape. In this work, we compare methyl rotations in the dry and variously hydrated states of three primary drugs under consideration to treat the recent coronavirus disease (COVID-19), namely, hydroxychloroquine and its sulfate, dexamethasone and its sodium diphosphate, and remdesivir. We find that the main driving force behind the considerable reduction in the activation energy for methyl rotations in the hydrated state is the hydration-induced disorder in the methyl group local environments. Furthermore, the activation energy for methyl rotations in the hydration-induced disordered state is much lower than that in an isolated drug molecule, indicating that neither isolated molecules nor periodic crystalline structures can be used to analyze the potential landscape governing the side group dynamics in drug molecules. Instead, only the explicitly considered disordered structures can provide insight.

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

The δN formula is the dynamical renormalization group

We derive the 'separate universe' method for the inflationary bispectrum, beginning directly from a field-theory calculation. We work to tree-level in quantum effects but to all orders in the slow-roll expansion, with masses accommodated perturbatively. Our method provides a systematic basis to account for novel sources of time-dependence in inflationary correlation functions, and has immediate applications. First, we use our result to obtain the correct matching prescription between the 'quantum' and 'classical' parts of the separate universe computation. Second, we elaborate on the application of this method in situations where its validity is not clear. As a by-product of our calculation we give the leading slow-roll corrections to the three-point function of field fluctuations on spatially flat hypersurfaces in a canonical, multiple-field model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

STELLAR POPULATIONS IN COMPACT GALAXY GROUPS: A MULTI-WAVELENGTH STUDY OF HCGs 16, 22, AND 42, THEIR STAR CLUSTERS, AND DWARF GALAXIES

We present a multi-wavelength analysis of three compact galaxy groups, Hickson compact groups (HCGs) 16, 22, and 42, which describe a sequence in terms of gas richness, from space- (Swift, Hubble Space Telescope (HST), and Spitzer) and ground-based (Las Campanas Observatory and Cerro Tololo Inter-American Observatory) imaging and spectroscopy. We study various signs of past interactions including a faint, dusty tidal feature about HCG 16A, which we tentatively age-date at <1 Gyr. This represents the possible detection of a tidal feature at the end of its phase of optical observability. Our HST images also resolve what were thought to be double nuclei in HCG 16C and D into multiple, distinct sources, likely to be star clusters. Beyond our phenomenological treatment, we focus primarily on contrasting the stellar populations across these three groups. The star clusters show a remarkable intermediate-age population in HCG 22, and identify the time at which star formation was quenched in HCG 42. We also search for dwarf galaxies at accordant redshifts. The inclusion of 33 members and 27 ''associates'' (possible members) radically changes group dynamical masses, which in turn may affect previous evolutionary classifications. The extended membership paints a picture of relative isolation in HCGs 16 and 22, but shows HCG 42 to be part of a larger structure, following a dichotomy expected from recent studies. We conclude that (1) star cluster populations provide an excellent metric of evolutionary state, as they can age-date the past epochs of star formation; and (2) the extended dwarf galaxy population must be considered in assessing the dynamical state of a compact group.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Investigating the Relation between Galaxy Properties and the Gaussianity of the Velocity Distribution of Groups and Clusters

We investigate the dependence of stellar population properties of galaxies on group dynamical stage for a subsample of the Yang catalog. We classify groups according to their galaxy velocity distribution into Gaussian (G) and Non-Gaussian (NG). Using two totally independent approaches, we have shown that our measurement of Gaussianity is robust and reliable. Our sample covers Yang’s groups in the redshift range 0.03 ≤ z ≤ 0.1, with mass ≥ 10{sup 14}M{sub ⊙}. The new method, called Hellinger Distance, to determine whether a group has a velocity distribution Gaussian or NG is very effective in distinguishing between the two families. NG groups present halo masses higher than the G ones, confirming previous findings. Examining the skewness and kurtosis of the velocity distribution of G and NG groups, we find that faint galaxies in NG groups are mainly infalling, for the first time, into the groups. We show that considering only faint galaxies in the outskirts; those in NG groups are older and more metal-rich than those in G groups. Also, examining the Projected Phase Space of cluster galaxies, we see that bright and faint galactic systems in G groups are in dynamical equilibrium—which does not seem to be the case in NG groups. These findings suggest that NG systems have a higher infall rate, assembling more galaxies that have experienced preprocessing before entering the group.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Geometric momentum for a particle constrained on a curved hypersurface

The canonical quantization is a procedure for quantizing a classical theory while preserving the formal algebraic structure among observables in the classical theory to the extent possible. For a system without constraint, we have the so-called fundamental commutation relations (CRs) among positions and momenta, whose algebraic relations are the same as those given by the Poisson brackets in classical mechanics. For the constrained motion on a curved hypersurface, we need more fundamental CRs otherwise neither momentum nor kinetic energy can be properly quantized, and we propose an enlarged canonical quantization scheme with introduction of the second category of fundamental CRs between Hamiltonian and positions, and those between Hamiltonian and momenta, whereas the original ones are categorized into the first. As an N − 1 (N ⩾ 2) dimensional hypersurface is embedded in an N dimensional Euclidean space, we obtain the proper momentum that depends on the mean curvature. For the spherical surface, a long-standing problem in the form of the geometric potential is resolved in a lucid and unambiguous manner, which turns out to be identical to that given by the so-called confining potential technique. In addition, a new dynamical group SO(N, 1) symmetry for the motion on the sphere is demonstrated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Converting DYNAMO simulations to Powersim Studio simulations

DYNAMO is a computer program for building and running 'continuous' simulation models. It was developed by the Industrial Dynamics Group at the Massachusetts Institute of Technology for simulating dynamic feedback models of business, economic, and social systems. The history of the system dynamics method since 1957 includes many classic models built in DYANMO. It was not until the late 1980s that software was built to take advantage of the rise of personal computers and graphical user interfaces that DYNAMO was supplanted. There is much learning and insight to be gained from examining the DYANMO models and their accompanying research papers. We believe that it is a worthwhile exercise to convert DYNAMO models to more recent software packages. We have made an attempt to make it easier to turn these models into a more current system dynamics software language, Powersim © Studio produced by Powersim AS 2 of Bergen, Norway. This guide shows how to convert DYNAMO syntax into Studio syntax.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

The emergence and transmission dynamics of HIV-1 CRF07_BC in Mainland China

A total of 1155 partial pol gene sequences of human immunodeficiency virus (HIV)-1 CRF07_BC were sampled between 1997 and 2015, spanning 13 provinces in Mainland China and risk groups [heterosexual, injecting drug users (IDU), and men who have sex with men (MSM)] to investigate the evolution, adaptation, spatiotemporal and risk group dynamics, migration patterns, and protein structure of HIV-1 CRF07_BC. Due to the unequal distribution of sequences across time, location, and risk group in the complete dataset (‘full1155’), subsampling methods were used. Maximum-likelihood and Bayesian phylogenetic analysis as well as discrete trait analysis of geographical location and risk group were carried out. To study mutations of a cluster of HIV-1 CRF07_BC (CRF07-1), we performed a comparative analysis of this cluster to the other CRF07_BC sequences (‘backbone_295’) and mapped the mutations observed in the respective protein structure. Our findings showed that HIV-1 CRF07_BC most likely originated among IDU in Yunnan Province between October 1992 to July 1993 [95 per cent hightest posterior density (HPD): May 1989–August 1995] and that IDU in Yunnan Province and MSM in Guangdong Province likely served as the viral sources during the early and more recent spread in Mainland China. We also revealed that HIV-1 CRF07-1 has been spreading for roughly 20 years and continues to cause local transmission in Mainland China and worldwide. Overall, our study sheds light on the dynamics of HIV-1 CRF07_BC distribution patterns in Mainland China. Our research may also be useful in formulating public health policies aimed at controlling acquired immune deficiency syndrome in Mainland China and globally.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

The nonexistence of a paddlewheel effect in superionic conductors

Since the 1980s, the paddlewheel effect has been suggested as a mechanism to boost lithium-ion diffusion in inorganic materials via the rotation of rotor-like anion groups. However, it remains unclear whether the paddlewheel effect, defined as large-angle anion group rotations assisting Li hopping, indeed exists; furthermore, the physical mechanism by which the anion-group dynamics affect lithium-ion diffusion has not yet been established. In this work, we differentiate various types of rotational motions of anion groups and develop quaternion-based algorithms to detect, quantify, and relate them to lithium-ion motion in ab initio molecular dynamics simulations. Our analysis demonstrates that, in fact, the paddlewheel effect, where an anion group makes a large angle rotation to assist a lithium-ion hop, does not exist and thus is not responsible for the fast lithium-ion diffusion in superionic conductors, as historically claimed. Instead, we find that materials with topologically isolated anion groups can enhance lithium-ion diffusivity via a more classic nondynamic soft-cradle mechanism, where the anion groups tilt to provide optimal coordination to a lithium ion throughout the hopping process to lower the migration barrier. This anion-group disorder is static in nature, rather than dynamic and can explain most of the experimental observations. Our work substantiates the nonexistence of the long-debated paddlewheel effect and clarifies any correlation that may exist between anion-group rotations and fast ionic diffusion in inorganic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2014

A dynamic and ultrafast group delay tuning mechanism in two microcavities side-coupled with a waveguide system

We theoretically propose a dynamic and ultrafast group delay tuning mechanism in two microcavities side-coupled to a waveguide system through external optical pump beams. The optical Kerr effect modulation method is applied to improve tuning rate with response time of subpicoseconds or even femtoseconds. The group delay of an all-optical analog to electromagnetically induced transparency effect can be controlled by tuning either the frequency of photonic crystal microcavities or the propagation phase of line waveguide. Group delay is controlled between 5.88 and 70.98 ps by dynamically tuning resonant frequencies of the microcavities. Alternatively, the group delay is controlled between 1.86 and 12.08 ps by dynamically tuning the propagation phase of line waveguide. All observed schemes are analyzed rigorously through finite-difference time-domain simulations and coupled-mode formalism. Results show a new direction toward microstructure integration optical pulse trapping and all-optical dynamical storage of light devices in optical communication and quantum information processing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Noether’s theorem for dissipative quantum dynamical semi-groups

Noether’s theorem on constants of the motion of dynamical systems has recently been extended to classical dissipative systems (Markovian semi-groups) by Baez and Fong [J. Math. Phys. 54, 013301 (2013)]. We show how to extend these results to the fully quantum setting of quantum Markov dynamics. For finite-dimensional Hilbert spaces, we construct a mapping from observables to completely positive maps that leads to the natural analogue of their criterion of commutativity with the infinitesimal generator of the Markov dynamics. Using standard results on the relaxation of states to equilibrium under quantum dynamical semi-groups, we are able to characterise the constants of the motion under quantum Markov evolutions in the infinite-dimensional setting under the usual assumption of existence of a stationary strictly positive density matrix. In particular, the Noether constants are identified with the fixed point of the Heisenberg picture semi-group.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Label-based Virtual Directories In dCache

Traditional filesystems organize data in directories. These directories are typically a collection of files whose grouping is based on a single criterion, e.g., the starting date of an experiment, experiment name, beamline ID, measurement device, or instrument. However, each file in a directory can belong to several logical groups, such as a special event type, experiment condition, or a part of a selected dataset. dCache is a storage system developed to store large amounts of scientific data, used by many HEP and Photon Science experiments. With recent developments in dCache, we have introduced a concept of file tagging, which dynamically groups files with the same label into virtual directories. The file labels can be added, removed, renamed, and deleted through the admin interface or via REST API. The files in virtual directories are exposed through all protocols supported by dCache. This contribution will describe the details of the implementation for file tagging in dCache and present our future development plans on automatic metadata extractions, a feature that will significantly simplify data management. Additionally, we are exploring the future use of virtual directories as a way to translate scientific data catalogs into filesystem views for direct data analysis.

Sahakyan, Marina [DESY]↗
DOE OSTI2023

Acclimation of Phytoplankton Fe:C Ratios Dampens the Biogeochemical Response to Varying Atmospheric Deposition of Soluble Iron

Abstract Dissolved iron (dFe) plays an important role in regulating marine productivity. In high nutrient, low chlorophyll regions (>33% of the global ocean), iron is the primary growth limiting nutrient, and elsewhere iron can regulate nitrogen fixation by diazotrophs. The link between iron availability and carbon export is strongly dependent on the phytoplankton iron quotas or cellular Fe:C ratios. This ratio varies by more than an order of magnitude in the open ocean and is positively correlated with ambient dFe concentrations in field observations. Representing Fe:C ratios within models is necessary to investigate how ocean carbon cycling will interact with perturbations to iron cycling in a changing climate. The Community Earth System Model ocean component was modified to simulate dynamic, group‐specific, phytoplankton Fe:C that varies as a function of ambient iron concentration. The simulated Fe:C ratios improve the representation of the spatial trends in the observed Fe:C ratios. The acclimation of phytoplankton Fe:C ratios dampens the biogeochemical response to varying atmospheric deposition of soluble iron, compared to a fixed Fe:C ratio. However, varying atmospheric soluble iron supply has first order impacts on global carbon and nitrogen fluxes and on nutrient limitation spatial patterns. Our results suggest that pyrogenic Fe is a significant dFe source that rivals mineral dust inputs in some regions. Changes in dust flux and iron combustion sources (anthropogenic and wildfires) will modify atmospheric Fe inputs in the future. Accounting for dynamic phytoplankton iron quotas is critical for understanding ocean biogeochemistry and projecting its response to variations in atmospheric deposition.

Environmental Sciences & Ecology↗