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NASA NTRS2009

The Green Sahara: Climate Change, Hydrologic History and Human Occupation

Archaeology can provide insight into interactions of climate change and human activities in sensitive areas such as the Sahara, to the benefit of both disciplines. Such analyses can help set bounds on climate change projections, perhaps identify elements of tipping points, and provide constraints on models. The opportunity exists to more precisely constrain the relationship of natural solar and climate interactions, improving understanding of present and future anthropogenic forcing. We are beginning to explore the relationship of human occupation of the Sahara and long-term solar irradiance variations synergetic with changes in atmospheric-ocean circulation patterns. Archaeological and climate records for the last 12 K years are gaining adequate precision to make such comparisons possible. We employ a range of climate records taken over the globe (e.g. Antarctica, Greenland, Cariaco Basin, West African Ocean cores, records from caves) to identify the timing and spatial patterns affecting Saharan climate to compare with archaeological records. We see correlation in changing ocean temperature patterns approx. contemporaneous with drying of the Sahara approx. 6K years BP. The role of radar images and other remote sensing in this work includes providing a geographically comprehensive geomorphic overview of this key area. Such coverage is becoming available from the Japanese PALSAR radar system, which can guide field work to collect archaeological and climatic data to further constrain the climate change chronology and link to models. Our initial remote sensing efforts concentrate on the Gilf Kebir area of Egypt.

remote sensing↗

NASA NTRS2015

Predicting the Mineral Composition of Dust Aerosols: Representing Key Processes - Part 1

Soil dust aerosols created by wind erosion are typically assigned globally uniform physical and chemical properties within Earth system models, despite known regional variations in the mineral content of the parent soil. Mineral composition of the aerosol particles is important to their interaction with climate, including shortwave absorption and radiative forcing, nucleation of cloud droplets and ice crystals, heterogeneous formation of sulfates and nitrates, and atmospheric processing of iron into bioavailable forms that increase the productivity of marine phytoplankton. Here, aerosol mineral composition is derived by extending a method that provides the composition of a wet-sieved soil. The extension accounts for measurements showing significant differences between the mineral fractions of the wetsieved soil and the emitted aerosol concentration. For example, some phyllosilicate aerosols are more prevalent at silt sizes, even though they are nearly absent at these diameters in a soil whose aggregates are dispersed by wet sieving. We calculate the emitted mass of each mineral with respect to size by accounting for the disintegration of soil aggregates during wet sieving. These aggregates are emitted during mobilization and fragmentation of the original undispersed soil that is subject to wind erosion. The emitted aggregates are carried far downwind from their parent soil. The soil mineral fractions used to calculate the aggregates also include larger particles that are suspended only in the vicinity of the source. We calculate the emitted size distribution of these particles using a normalized distribution derived from aerosol measurements. In addition, a method is proposed for mixing minerals with small impurities composed of iron oxides. These mixtures are important for transporting iron far from the dust source, because pure iron oxides are more dense and vulnerable to gravitational removal than most minerals comprising dust aerosols. A limited comparison to measurements from North Africa shows that the model extensions result in better agreement, consistent with a more extensive comparison to global observations as well as measurements of elemental composition downwind of the Sahara, as described in companion articles.

aerosols↗

NASA NTRS2015

Systematic Relationships Between Lidar Observables and Sizes And Mineral Composition Of Dust Aerosols

The physical and chemical properties of soil dust aerosol particles fundamentally affect their interaction with climate, including shortwave absorption and radiative forcing, nucleation of cloud droplets and ice crystals, heterogeneous formation of sulfates and nitrates on the surface of dust particles, and atmospheric processing of iron into bioavailable forms that increase the productivity of marine phytoplankton. Lidar measurements, such as extinction-to-backscatter, color and depolarization ratios, are frequently used to distinguish between aerosol types with different physical and chemical properties. The chemical composition of aerosol particles determines their complex refractive index, hence affecting their backscattering properties. Here we present a study on how dust aerosol backscattering and depolarization properties at wavelengths of 355, 532 and 1064 nm are related to size and complex refractive index, which varies with the mineral composition of the dust. Dust aerosols are represented by collections of spheroids with a range of prolate and oblate aspect ratios and their optical properties are obtained using T-matrix calculations. We find simple, systematic relationships between lidar observables and the dust size and complex refractive index that may aid the use of space-based or airborne lidars for direct retrieval of dust properties or for the evaluation of chemical transport models using forward simulated lidar variables. In addition, we present first results on the spatial variation of forward-simulated lidar variables based on a dust model that accounts for the atmospheric cycle of eight different mineral types plus internal mixtures of seven mineral types with iron oxides, which was recently implemented in the NASA GISS Earth System ModelE2.

Dust↗

DOE OSTI2020

Monte Carlo Global QCD Analyses of the Pion Parton Distribution Functions

As the lightest hadron, the pion presents itself as a dichotomy. While being the pseudo Goldstone boson associated with chiral symmetry breaking, it is simultaneously regarded as the lightest pseudoscalar meson typically composed of constituent quark and antiquark. As the chiral symmetry shares the same global symmetry as QCD, studying the pion and its internal structure is key in understanding one of the four fundamental forces of nature, namely the quantum chromodynamic strong interaction. We study the pion's parton distribution functions (PDFs), which are universal quantities that describe the structure of the pion in terms of its constituent quarks, antiquarks, and gluons. Our goal is to discover what the available data reveal for these universal quantities, namely the PDFs. Through the use of factorization theorems and perturbative QCD, we use Monte Carlo (MC) methods to extract the PDFs from the available Drell-Yan (DY) and leading neutron (LN) data. While the DY process involves two hadrons colliding, the LN electroproduction involves an electron beam incident on a target nucleon. We can constrain well the pion PDFs at large momentum fraction using DY data, and at low momentum fraction using LN data. We also use threshold resummation in the DY process to gather predictable higher order terms associated with the soft gluon radiation because their contributions to the cross section are nontrivial. In this dissertation, we parametrize the pion PDFs and fit those parameters to the available data. We make use of Bayesian inference and use MC techniques to sample the parameter space. Three sets of results are presented. We first extract the pion PDFs by fitting the DY and LN data. Then, we include transverse momentum dependent DY data in conjunction with the DY and LN data to extract the pion PDFs. Finally, we apply various methods of threshold resummation to the DY cross section and extract pion PDFs. The pion PDFs presented here are the first global QCD analyses performed as well as the first MC extracted pion PDFs, which are at the forefront of the pion PDF community.

Barry, Patrick↗

DOE OSTI2014

Covariant Spectator Theory of np scattering: Deuteron magnetic moment and form factors

The deuteron magnetic moment is calculated using two model wave functions obtained from 2007 high precision fits to $np$ scattering data. Included in the calculation are a new class of isoscalar $np$ interaction currents which are automatically generated by the nuclear force model used in these fits. After normalizing the wave functions, nearly identical predictions are obtained: model WJC-1, with larger relativistic P-state components, gives 0.863(2), while model WJC-2 with very small $P$-state components gives 0.864(2) These are about 1\% larger than the measured value of the moment, 0.857 n.m., giving a new prediction for the size of the $\rho\pi\gamma$ exchange, and other purely transverse interaction currents that are largely unconstrained by the nuclear dynamics. The physical significance of these results is discussed, and general formulae for the deuteron form factors, expressed in terms of deuteron wave functions and a new class of interaction current wave functions, are given.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

Surface Reconstruction in Hydrated Amphiphilic Block Copolymer Thin Films Probed by Fluid Cell Atomic Force Microscopy

In many thin film materials, nuanced interplays of interfacial energies control the surface morphology and rearrangement. This work evaluates polymer−solvent interactions and solvent-driven surface reconstructions via ex situ and in situ fluid cell Atomic Force Microscopy (fc-AFM) analysis of amphiphilic block copolymer (BCP) thin films upon exposure to deionized (DI) water. We examine the differences in surface morphology, whole-film swelling, and force response in thin films of polystyrene-block-poly(ethylene oxide) (PS-b-PEO) and polystyrene- block-poly[(allyl glycidyl ether)-co-(ethylene oxide)] (PS-b- P[AGE-co-EO]) processed into standing-up cylinder morphologies perpendicular to a silicon substrate (⊥C). Using Amplitude Modulation AFM (AM-AFM) and Amplitude-Phase Distance (APD) force spectroscopy, this work probes the mechanoresponsive nature of the dynamic surface layers of these films, unveiling surface layer stratification and surface chain rearrangement via minimal tip−sample stimulation. To help rationalize the observed reconfigurations, the energetic driving forces were estimated using the harmonic mean approximations of interfacial energies. Given the nonionizable nature of the minority P(AGE-co-EO) block and the energetic driving forces for chain mobility, this work shows how the elimination of unfavorable PS−water interfaces drives chain rearrangement and coverage of the PS surface by chains of the hydrophilic block. This work highlights considerations for increasing the heterogeneity and complexity of BCP thin films via random blocks and how those changes to local interfacial energies may drive larger scale film morphology reconstructions, with broader implications for tuning interface hydrophilicity.

Copolymers↗

DOE OSTI2019

Quantifying hydrodynamic collective states of magnetic colloidal spinners and rollers

Ferromagnetic microparticles energized by an alternating magnetic field exhibit fascinating collective behavior ranging from the emergent self-assembled spinners to a variety of self-organized rolling states. Despite their simplicity, quantifying their essentially multibody collective behavior remains elusive due to a multitude of relevant interactions, from short-range collisions to long-range magnetic and hydrodynamic forces. Here we develop a high-performance computational algorithm based on smoothed particle hydrodynamics to quantify the role of individual interactions in the emergent collective state. The computational model provides insight into the role of hydrodynamic interaction on the onset of collective behavior and allows characterization of dynamic regimes that are hard to access experimentally. Comparison with high-resolution experimental data allows validation of the algorithm. Our work expands the scope of modern computational tools for predictive modeling of microscopic active systems and provides insight into the intricate role of hydrodynamic interactions on the onset of collective behavior in living and synthetic active matter.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Force transduction and lipid binding in MscL: A continuum-molecular approach

The bacterial mechanosensitive channel MscL, a small protein mainly activated by membrane tension, is a central model system to study the transduction of mechanical stimuli into chemical signals. Mutagenic studies suggest that MscL gating strongly depends on both intra-protein and interfacial lipid-protein interactions. However, there is a gap between this detailed chemical information and current mechanical models of MscL gating. Here, we investigate the MscL bilayer-protein interface through molecular dynamics simulations, and take a combined continuum-molecular approach to connect chemistry and mechanics. We quantify the effect of membrane tension on the forces acting on the surface of the channel, and identify interactions that may be critical in the force transduction between the membrane and MscL. We find that the local stress distribution on the protein surface is largely asymmetric, particularly under tension, with the cytoplasmic side showing significantly larger and more localized forces, which pull the protein radially outward. The molecular interactions that mediate this behavior arise from hydrogen bonds between the electronegative oxygens in the lipid headgroup and a cluster of positively charged lysine residues on the amphipathic S1 domain and the C-terminal end of the second trans-membrane helix. We take advantage of this strong interaction (estimated to be 10–13 kT per lipid) to actuate the channel (by applying forces on protein-bound lipids) and explore its sensitivity to the pulling magnitude and direction. We conclude by highlighting the simple motif that confers MscL with strong anchoring to the bilayer, and its presence in various integral membrane proteins including the human mechanosensitive channel K2P1 and bovine rhodopsin.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Thermodynamics of Small Alkali Metal Halide Cluster Ions: Comparison of Classical Molecular Simulations with Experiment and Quantum Chemistry

We evaluate the ability of selected classical molecular models to describe the thermodynamic and structural aspects of gas-phase hydration of alkali halide ions and the formation of small water clusters. To understand the effect of many-body interactions (polarization) and charge penetration effects on the accuracy of a force field, we perform Monte Carlo simulations with three rigid water models using different functional forms to account for these effects: (i) point charge non-polarizable SPC/E, (ii) Drude point charge polarizable SWM4- DP, and (iii) Drude Gaussian charge polarizable BK3. Model predictions are compared with experimental Gibbs free energies and enthalpies of ion hydration, and with microscopic structural properties obtained from quantum DFT calculations. We find that all three models provide comparable predictions for pure water clusters and cation hydration, but differ significantly in their description of anion hydration. None of the investigated classical force fields can consistently and quantitatively reproduce the experimental gas phase hydration thermodynamics. The outcome of this study highlights the relation between the functional form that describes the effective intermolecular interactions and the accuracy of the resulting ion hydration properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Capture and decay of electroweak WIMPonium

The spectrum of Weakly-Interacting-Massive-Particle (WIMP) dark matter generically possesses bound states when the WIMP mass becomes sufficiently large relative to the mass of the electroweak gauge bosons. The presence of these bound states enhances the annihilation rate via resonances in the Sommerfeld enhancement, but they can also be produced directly with the emission of a low-energy photon. In this work we compute the rate for SU(2) triplet dark matter (the wino) to bind into WIMPonium—which is possible via single-photon emission for wino masses above 5 TeV for relative velocity v < O (10{sup −2}) —and study the subsequent decays of these bound states. We present results with applications beyond the wino case, e.g. for dark matter inhabiting a nonabelian dark sector; these include analytic capture and transition rates for general dark sectors in the limit of vanishing force carrier mass, efficient numerical routines for calculating positive and negative-energy eigenstates of a Hamiltonian containing interactions with both massive and massless force carriers, and a study of the scaling of bound state formation in the short-range Hulth and apos;(e)n potential. In the specific case of the wino, we find that the rate for bound state formation is suppressed relative to direct annihilation, and so provides only a small correction to the overall annihilation rate. The soft photons radiated by the capture process and by bound state transitions could permit measurement of the dark matter's quantum numbers; for wino-like dark matter, such photons are rare, but might be observable by a future ground-based gamma-ray telescope combining large effective area and a low energy threshold.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Tidal frequencies and quasiperiodic subsurface water level variations dominate redox dynamics in a salt marsh system

Salt marshes are hotspots of nutrient processing en route to sensitive coastal environments. Whilst our understanding of these systems has improved over the years, we still have limited knowledge of the spatiotemporal variability of critical biogeochemical drivers within salt marshes. Sea-level rise will continue to force change on salt marsh functioning, highlighting the urgency of filling this knowledge gap. Our study was conducted in a central California estuary experiencing extensive marsh drowning and relative sea-level rise, making it a model system for such an investigation. Here we instrumented three marsh positions subjected to different degrees of tidal inundation (6.7%, 8.9%, and 11.2% of the time for the upper, middle, and lower marsh positions, respectively), providing locations with varied biogeochemical characteristics and hydrological interactions at the site. We continuously monitored redox potential (Eh) at depths of 0.1, 0.3, and 0.5 m, subsurface water levels (WL), and temperature at 0.7 m depth at each marsh position. To understand how drivers of subsurface biogeochemical processes fluctuate across tidal cycles, we used wavelet analyses to explain the interactions between Eh and WL. We found that tidal forcing significantly affects key drivers of biogeochemical processes by imparting controls on Eh variability, likely driving subsurface hydro-biogeochemistry of the salt marsh. Wavelet coherence showed that the Eh-WL relationship is nonlinear, and their lead–lag relationship is variable. We found that precipitation events perturb Eh at depth over timescales of hours, even though WL shows relatively minimal change during events. Furthermore, this work highlights the importance of high frequency in situ measurements, such as Eh, to help explain factors that govern subsurface biogeochemistry and hydrological processes in salt marshes.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Extending quantum-mechanical benchmark accuracy to biological ligand-pocket interactions

Predicting the binding affinity of ligands to protein pockets is key in the drug design pipeline. The flexibility of ligand-pocket motifs arises from a range of attractive and repulsive electronic interactions during binding. Accurately accounting for all interactions requires robust quantum-mechanical (QM) benchmarks, which are scarce for ligand-pocket systems. Additionally, disagreement between “gold standard” Coupled Cluster (CC) and Quantum Monte Carlo (QMC) methods casts doubt on many benchmarks for larger non-covalent systems. We introduce the “QUantum Interacting Dimer” (QUID) benchmark framework containing 170 non-covalent (non-)equilibrium systems modeling chemically and structurally diverse ligand-pocket motifs. Symmetry-adapted perturbation theory shows that QUID broadly covers non-covalent binding motifs and energetic contributions. Robust binding energies are obtained using complementary CC and QMC methods, achieving agreement of 0.5 kcal/mol. The benchmark data analysis reveals that several dispersion-inclusive density functional approximations provide accurate energy predictions, though their atomic van der Waals forces differ in magnitude and orientation. Contrarily, semiempirical methods and empirical force fields require improvements in capturing non-covalent interactions (NCIs) for out-of-equilibrium geometries. The wide span of NCIs, highly accurate interaction energies, and analysis of molecular properties take QUID beyond the “gold standard” for QM benchmarks of ligand-protein systems.

Puleva, Mirela [University of Luxembourg, Luxembou↗

DOE OSTI2014

Probing viscoelastic surfaces with bimodal tapping-mode atomic force microscopy: Underlying physics and observables for a standard linear solid model

This paper presents computational simulations of single-mode and bimodal atomic force microscopy (AFM) with particular focus on the viscoelastic interactions occurring during tip–sample impact. The surface is modeled by using a standard linear solid model, which is the simplest system that can reproduce creep compliance and stress relaxation, which are fundamental behaviors exhibited by viscoelastic surfaces. The relaxation of the surface in combination with the complexities of bimodal tip–sample impacts gives rise to unique dynamic behaviors that have important consequences with regards to the acquisition of quantitative relationships between the sample properties and the AFM observables. The physics of the tip–sample interactions and its effect on the observables are illustrated and discussed, and a brief research outlook on viscoelasticity measurement with intermittent-contact AFM is provided.

36 MATERIALS SCIENCE↗

NASA NTRS2013

Damping Effects of Drogue Parachutes on Orion Crew Module Dynamics

Currently, simulation predictions of the Orion Crew Module (CM) dynamics with drogue parachutes deployed are under-predicting the amount of damping as seen in free-flight tests. The Apollo Legacy Chute Damping model has been resurrected and applied to the Orion system. The legacy model has been applied to predict CM damping under drogue parachutes for both Vertical Spin Tunnel free flights and the Pad Abort-1 flight test. Comparisons between the legacy Apollo prediction method and test data are favorable. A key hypothesis in the Apollo legacy drogue damping analysis is that the drogue parachutes' net load vector aligns with the CM drogue attachment point velocity vector. This assumption seems reasonable and produces good results, but has never been quantitatively proven. The wake of the CM influences the drogue parachutes, which makes performance predictions of the parachutes difficult. Many of these effects are not currently modeled in the simulations. A forced oscillation test of the CM with parachutes was conducted in the NASA LaRC 20-Ft Vertical Spin Tunnel (VST) to gather additional data to validate and refine the Apollo legacy drogue model. A second loads balance was added to the original Orion VST model to measure the drogue parachute loads independently of the CM. The objective of the test was to identify the contribution of the drogues to CM damping and provide additional information to quantify wake effects and the interactions between the CM and parachutes. The drogue parachute force vector was shown to be highly dependent on the CM wake characteristics. Based on these wind tunnel test data, the Apollo Legacy Chute Damping model was determined to be a sufficient approximation of the parachute dynamics in relationship to the CM dynamics for preliminary entry vehicle system design. More wake effects should be included to better model the system. These results are being used to improve simulation model fidelity of CM flight with drogues deployed, which has been identified by the project as key to a successful Orion Critical Design Review.

Aubuchon, Vanessa V.↗

NASA NTRS1988

The GISS global climate-middle atmosphere model. II - Model variability due to interactions between planetary waves, the mean circulation and gravity wave drag

The variability which arises in the GISS Global Climate-Middle Atmosphere Model on two time scales is reviewed: interannual standard deviations, derived from the five-year control run, and intraseasonal variability as exemplified by statospheric warnings. The model's extratropical variability for both mean fields and eddy statistics appears reasonable when compared with observations, while the tropical wind variability near the stratopause may be excessive possibly, due to inertial oscillations. Both wave 1 and wave 2 warmings develop, with connections to tropospheric forcing. Variability on both time scales results from a complex set of interactions among planetary waves, the mean circulation, and gravity wave drag. Specific examples of these interactions are presented, which imply that variability in gravity wave forcing and drag may be an important component of the variability of the middle atmosphere.

Rind, D.↗

NASA NTRS2016

Damping Effects of Drogue Parachutes on Orion Crew Module Dynamics

Because simulations of the Orion Crew Module (CM) dynamics with drogue parachutes deployed were under-predicting the amount of damping seen in free-flight tests, an attach-point damping model was applied to the Orion system. A key hypothesis in this model is that the drogue parachutes' net load vector aligns with the CM drogue attachment point velocity vector. This assumption seems reasonable and has historically produced good results, but has never been experimentally verified. The wake of the CM influences the drogue parachutes, which makes performance predictions of the parachutes difficult. Many of these effects are not currently modeled in the simulations. A forced oscillation test of the CM with parachutes was conducted in the NASA LaRC 20-Ft Vertical Spin Tunnel (VST) to gather additional data to validate and refine the attach-point damping model. A second loads balance was added to the original Orion VST model to measure the drogue parachute loads independently of the CM. The objective of the test was to identify the contribution of the drogues to CM damping and provide additional information to quantify wake effects and the interactions between the CM and parachutes. The drogue parachute force vector was shown to be highly dependent on the CM wake characteristics. Based on these wind tunnel test data, the attach-point damping model was determined to be a sufficient approximation of the parachute dynamics in relationship to the CM dynamics for preliminary entry vehicle system design. More wake effects should be included to better model the system.

Aubuchon, Vanessa V.↗

DOE OSTI2024

Adjusting the Energy Profile for CH–O Interactions Leads to Improved Stability of RNA Stem-Loop Structures in MD Simulations

The role of ribonucleic acid (RNA) in biology continues to grow, but insight into important aspects of RNA behavior is lacking, such as dynamic structural ensembles in different environments, how flexibility is coupled to function, and how function might be modulated by small molecule binding. In the case of proteins, much progress in these areas has been made by complementing experiments with atomistic simulations, but RNA simulation methods and force fields are less mature. It remains challenging to generate stable RNA simulations, even for small systems where well-defined, thermostable structures have been established by experiments. Further many different aspects of RNA energetics have been adjusted in force fields, seeking improvements that are transferable across a variety of RNA structural motifs. In this work, the role of weak CH···O interactions is explored, which are ubiquitous in RNA structure but have received less attention in RNA force field development. By comparing data extracted from high-resolution RNA crystal structures to energy profiles from quantum mechanics and force field calculations, it is shown that CH···O interactions are overly repulsive in the widely used Amber RNA force fields. A simple, targeted adjustment of CH···O repulsion that leaves the remainder of the force field unchanged was developed. Then, the standard and modified force fields were tested using molecular dynamics (MD) simulations with explicit water and salt, amassing over 300 μs of data for multiple RNA systems containing important features such as the presence of loops, base stacking interactions as well as canonical and noncanonical base pairing. In this work and others, standard force fields lead to reproducible unfolding of the NMR-based structures. Including a targeted CH···O adjustment in an otherwise identical protocol dramatically improves the outcome, leading to stable simulations for all RNA systems tested.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1979

The migration of fluid droplets and their interactions in a thermal gradient

When materials are processed in free fall, buoyant forces will be substantially reduced. Thus, the buoyant migration of droplets and bubbles which normally occurs on earth is expected to be overshadowed by migration due to other mechanisms in space processing. In particular, capillary forces on droplets due to the variation of interfacial tension around their periphery will play a significant role in governing their motion in space. While such interfacial tension gradients can be caused by thermal, compositional, and/or electrical gradients in the continuous phase, thermal gradients are convenient to use in controlled experimentation. On earth, due to interference from buoyant effects, it is difficult to study thermocapillary migration in sufficient detail. Also, the effects of a thermal gradient on the interactions among droplets are hard to study on Earth. Thus, an orbital facility for conducting experiments on the migration and interactions of fluid droplets in a continuous phase due to the action of a thermal gradient appears attractive.

Subramanian, R. S.↗