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At least 1,333 records · Page 74

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NASA NTRS2005

Aerosols, Chemistry, and Radiative Forcing: A 3-D Model Analysis of Satellite and ACE-Asia data (ACMAP)

We propose a research project to incorporate a global 3-D model and satellite data into the multi-national Aerosol Characterization Experiment-Asia (ACE-Asia) mission. Our objectives are (1) to understand the physical, chemical, and optical properties of aerosols and the processes that control those properties over the Asian-Pacific region, (2) to investigate the interaction between aerosols and tropospheric chemistry, and (3) to determine the aerosol radiative forcing over the Asia-Pacific region. We will use the Georgia TecWGoddard Global Ozone Chemistry Aerosol Radiation and Transport (GOCART) model to link satellite observations and the ACE-Asia measurements. First, we will use the GOCART model to simulate aerosols and related species, and evaluate the model with satellite and in-situ observations. Second, the model generated aerosol vertical profiles and compositions will be used to validate the satellite products; and the satellite data will be used for during- and post- mission analysis. Third, we will use the model to analyze and interpret both satellite and ACE- Asia field campaign data and investigate the aerosol-chemistry interactions. Finally, we will calculate aerosol radiative forcing over the Asian-Pacific region, and assess the influence of Asian pollution in the global atmosphere. We propose a research project to incorporate a global 3-D model and satellite data into

Chin, Mian↗

DOE OSTI2015

Machine learning predictions of molecular properties: Accurate many-body potentials and nonlocality in chemical space

Simultaneously accurate and efficient prediction of molecular properties throughout chemical compound space is a critical ingredient toward rational compound design in chemical and pharmaceutical industries. Aiming toward this goal, we develop and apply a systematic hierarchy of efficient empirical methods to estimate atomization and total energies of molecules. These methods range from a simple sum over atoms, to addition of bond energies, to pairwise interatomic force fields, reaching to the more sophisticated machine learning approaches that are capable of describing collective interactions between many atoms or bonds. In the case of equilibrium molecular geometries, even simple pairwise force fields demonstrate prediction accuracy comparable to benchmark energies calculated using density functional theory with hybrid exchange-correlation functionals; however, accounting for the collective many-body interactions proves to be essential for approaching the “holy grail” of chemical accuracy of 1 kcal/mol for both equilibrium and out-of-equilibrium geometries. This remarkable accuracy is achieved by a vectorized representation of molecules (so-called Bag of Bonds model) that exhibits strong nonlocality in chemical space. The same representation allows us to predict accurate electronic properties of molecules, such as their polarizability and molecular frontier orbital energies.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS1980

Effect of three-body interactions on the structure of small clusters

Minimum energy configurations of microclusters (up to six atoms) have been calculated using two- and three-body interactions. Structural changes were parametrically analyzed as a function of the intensity of three-body forces. The results are qualitative in nature; they indicate, however, that three-body interactions play an important role in the equilibrium structure of microclusters. The effect of the intensity of the three-body interactions on the structure of small clusters is not manifested in a continuous manner. Rather, changes in the energetically most stable structure occur abruptly. The results are in qualitative agreement with experimental observations as well as other calculations.

Halicioglu, T.↗

DOE OSTI2020

Hydration and reaction mechanisms on sodium silicate glass surfaces from molecular dynamics simulations with reactive force fields

Recent development of reactive force fields have enabled molecular dynamics simulations of interactions between silicate glasses and water at the atomistic scale. While multicomponent silicate glasses encompass a wide variety of compositions and properties, one common structural feature in these glasses is the combination of the network structure that is made up of silica tetrahedra linked through corner sharing interspersed with network modifiers like alkali and alkaline-earth ions that break up the Si–O–Si linkages by forming nonbridging oxygen. In reactions with water, ion exchange between alkali ions in the glass and proton or hydronium in the solution, as well as hydrolysis reaction of the Si–O–Si linkages and subsequent silanol formation, is observed and well documented. Furthermore, we have used a set of recently developed reactive force field to investigate the reactions between water and the surfaces of silica and sodium silicate glasses of different compositions for reactions up to 8 nanoseconds. Our results indicate sodium leaching into water and diffusion of water molecules up to 25 Å into the glass surface. We examined the structural and compositional changes inside the glass and around the diffused ions and use these to explain the rates of silanol formation at the surface. We also observed proton transport in the glass which has an indirect influence on the silanol formation rates. While the surface of the glass was rough to start with, it undergoes further modification into a hydrated gel-like structure in the glass for up to 5 Å in the higher alkali containing glasses. It was found that the leached sodium ions remain close to the interface and that fragments of silicate network from the surface is capable of dislodging from the bulk glass and enter the aqueous solution. These simulations thus provide insights into the formation and structure of an alteration layers commonly observed in multicomponent silicate glasses corroded in aqueous solutions.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Dewetting transition assisted clearance of (NFGAILS) amyloid fibrils from cell membranes by graphene

Clearance of partially ordered oligomers and monomers deposited on cell membrane surfaces is believed to be an effective route to alleviate many potential protein conformational diseases (PCDs). With large-scale all-atom molecular dynamics simulations, here we show that graphene nanosheets can easily and quickly win a competitive adsorption of human islet amyloid polypeptides (hIAPP{sub 22-28}) NFGAILS and associated fibrils against cell membrane, due to graphene's unique two-dimensional, highly hydrophobic surface with its all-sp{sup 2} hybrid structure. A nanoscale dewetting transition was observed at the interfacial region between the fibril (originally deposited on the membrane) and the graphene nanosheet, which significantly assisted the adsorption of fibrils onto graphene from the membrane. The π–π stacking interaction between Phe23 and graphene played a crucial role, providing the driving force for the adsorption at the graphene surface. This study renders new insight towards the importance of water during the interactions between amyloid peptides, the phospholipidic membrane, and graphene, which might shed some light on future developments of graphene-based nanomedicine for preventing/curing PCDs like type II diabetes mellitus.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Enabling Technologies for High-Throughput Screening of Nano-Porous Materials: Collaboration with the Nanoporous Materials Genome Center

The overarching goal of this research was to develop new methodologies to enable the accurate and efficient modeling of complex materials using computer simulations. Using inter-molecular interaction energies calculated via an accurate but computationally expensive approach (symmetry-adapted perturbation theory), we parameterized efficient next-generation “force fields” to utilize in subsequent simulations. Since the resulting force fields incorporate much of the relevant physics of inter-molecular interactions, they consequently exhibit high transferability from one material to another. This transferability enables the modeling of a wide range of novel materials without additional computational cost. While this approach is quite general, a particular emphasis of this research involved applications to so-called “metal-organic framework”(MOF) materials relevant to energy-intensive gas separations. We focused specifically on CO 2 /N 2 selectivity, which is a key metric for post combustion CO 2 capture efforts at coal-fired power plants. The gas adsorption capacities and selectivity of the MOFs can be tailored via careful functionalization. We have demonstrated that our force fields exhibit predictive accuracy for a wide variety of functionalized MOFs, thus opening the door for the computational design of “tailored” materials for particular separations. Finally, we have also demonstrated the importance of accounting for the presence of reactive contaminant species when evaluating the performance of MOFs in practical applications.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Low-energy Scattering and Effective Interactions of Two Baryons at $m_{\pi}\sim$ 450 MeV from Lattice Quantum Chromodynamics

The interactions between two octet baryons are studied at low energies using lattice QCD (LQCD) with larger-than-physical quark masses corresponding to a pion mass of $m_{\pi}\sim 450$ MeV and a kaon mass of $m_{K}\sim 596$ MeV. The two-baryon systems that are analyzed range from strangeness $S=0$ to $S=-4$ and include the spin-singlet and triplet $NN$, $\Sigma N$ ($I=3/2$), and $\Xi\Xi$ states, the spin-singlet $\Sigma\Sigma$ ($I=2$) and $\Xi\Sigma$ ($I=3/2$) states, and the spin-triplet $\Xi N$ ($I=0$) state. The $s$-wave scattering phase shifts, low-energy scattering parameters, and binding energies when applicable, are extracted using L\"uscher's formalism. While the results are consistent with most of the systems being bound at this pion mass, the interactions in the spin-triplet $\Sigma N$ and $\Xi\Xi$ channels are found to be repulsive and do not support bound states. Using results from previous studies at a larger pion mass, an extrapolation of the binding energies to the physical point is performed and is compared with experimental values and phenomenological predictions. The low-energy coefficients in pionless EFT relevant for two-baryon interactions, including those responsible for $SU(3)$ flavor-symmetry breaking, are constrained. The $SU(3)$ symmetry is observed to hold approximately at the chosen values of the quark masses, as well as the $SU(6)$ spin-flavor symmetry, predicted at large $N_c$. A remnant of an accidental $SU(16)$ symmetry found previously at a larger pion mass is further observed. The $SU(6)$-symmetric EFT constrained by these LQCD calculations is used to make predictions for two-baryon systems for which the low-energy scattering parameters could not be determined with LQCD directly in this study, and to constrain the coefficients of all leading $SU(3)$ flavor-symmetric interactions, demonstrating the predictive power of two-baryon EFTs matched to LQCD.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS2022

Machine-Learning Reveals Climate Forcing From Aerosols is Dominated by Increased Cloud Cover

Aerosol-cloud interactions have a potentially large impact on climate, but are poorly quantified and thus contribute a significant and long-standing uncertainty in climate projections. The impacts derived from climate models are poorly constrained by observations, because retrieving robust large-scale signals of aerosol-cloud interactions are frequently hampered by the considerable noise associated with meteorological co-variability. The Iceland-Holuhraun effusive eruption in 2014 resulted in a massive aerosol plume in an otherwise near-pristine environment and thus provided an ideal natural experiment to quantify cloud responses to aerosol perturbations. Here we disentangle significant signals from the noise of meteorological co-variability using a satellite-based machine-learning approach. Our analysis shows that aerosols from the eruption increased cloud cover by approximately 10%, and this appears to be the leading cause of climate forcing, rather than cloud brightening as previously thought. We find that volcanic aerosols do brighten clouds by reducing droplet size, but this has a significantly smaller radiative impact than changes in cloud fraction. These results add substantial observational constraints on the cooling impact of aerosols. Such constraints are critical for improving climate models, which still inadequately represent the complex macro-physical and micro-physical impacts of aerosol-cloud interactions.

Aerosols↗

NASA NTRS2006

Multiaxis, Lightweight, Computer-Controlled Exercise System

The multipurpose, multiaxial, isokinetic dynamometer (MMID) is a computer-controlled system of exercise machinery that can serve as a means for quantitatively assessing a subject s muscle coordination, range of motion, strength, and overall physical condition with respect to a wide variety of forces, motions, and exercise regimens. The MMID is easily reconfigurable and compactly stowable and, in comparison with prior computer-controlled exercise systems, it weighs less, costs less, and offers more capabilities. Whereas a typical prior isokinetic exercise machine is limited to operation in only one plane, the MMID can operate along any path. In addition, the MMID is not limited to the isokinetic (constant-speed) mode of operation. The MMID provides for control and/or measurement of position, force, and/or speed of exertion in as many as six degrees of freedom simultaneously; hence, it can accommodate more complex, more nearly natural combinations of motions and, in so doing, offers greater capabilities for physical conditioning and evaluation. The MMID (see figure) includes as many as eight active modules, each of which can be anchored to a floor, wall, ceiling, or other fixed object. A cable is payed out from a reel in each module to a bar or other suitable object that is gripped and manipulated by the subject. The reel is driven by a DC brushless motor or other suitable electric motor via a gear reduction unit. The motor can be made to function as either a driver or an electromagnetic brake, depending on the required nature of the interaction with the subject. The module includes a force and a displacement sensor for real-time monitoring of the tension in and displacement of the cable, respectively. In response to commands from a control computer, the motor can be operated to generate a required tension in the cable, to displace the cable a required distance, or to reel the cable in or out at a required speed. The computer can be programmed, either locally or via a remote terminal, to support exercises in one or more of the usual exercise modes (isometric, isokinetic, or isotonic) along complex, multiaxis trajectories. The motions of, and forces applied by, the subject can be monitored in real time and recorded for subsequent evaluation. Through suitable programming, the exercise can be adjusted in real time according to the physical condition of the subject. The remote- programming capability makes it possible to connect multiple exercise machines into a network for supervised exercise by multiple subjects or even for competition by geographically dispersed subjects.

Haynes, Leonard↗

DOE OSTI2024

Building an ab initio solvated DNA model using Euclidean neural networks

Accurately modeling large biomolecules such as DNA from first principles is fundamentally challenging due to the steep computational scaling of ab initio quantum chemistry methods. This limitation becomes even more prominent when modeling biomolecules in solution due to the need to include large numbers of solvent molecules. We present a machine-learned electron density model based on a Euclidean neural network framework that includes a built-in understanding of equivariance to model explicitly solvated double-stranded DNA. By training the machine learning model using molecular fragments that sample the key DNA and solvent interactions, we show that the model predicts electron densities of arbitrary systems of solvated DNA accurately, resolves polarization effects that are neglected by classical force fields, and captures the physics of the DNA-solvent interaction at the ab initio level.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

The molecular mechanism of load adaptation by branched actin networks

Branched actin networks are self-assembling molecular motors that move biological membranes and drive many important cellular processes, including phagocytosis, endocytosis, and pseudopod protrusion. When confronted with opposing forces, the growth rate of these networks slows and their density increases, but the stoichiometry of key components does not change. The molecular mechanisms governing this force response are not well understood, so we used single-molecule imaging and AFM cantilever deflection to measure how applied forces affect each step in branched actin network assembly. Although load forces are observed to increase the density of growing filaments, we find that they actually decrease the rate of filament nucleation due to inhibitory interactions between actin filament ends and nucleation promoting factors. The force-induced increase in network density turns out to result from an exponential drop in the rate constant that governs filament capping. The force dependence of filament capping matches that of filament elongation and can be explained by expanding Brownian Ratchet theory to cover both processes. We tested a key prediction of this expanded theory by measuring the force-dependent activity of engineered capping protein variants and found that increasing the size of the capping protein increases its sensitivity to applied forces. In summary, we find that Brownian Ratchets underlie not only the ability of growing actin filaments to generate force but also the ability of branched actin networks to adapt their architecture to changing loads.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2014

Interplay between out-of-plane anisotropic L1{sub 1}-type CoPt and in-plane anisotropic NiFe layers in CoPt/NiFe exchange springs

Films of L1{sub 1}-type CoPt/NiFe exchange springs were grown with different NiFe (Permalloy) layer thickness (t{sub NiFe} = 0–10 nm). X-ray diffraction analysis reveals that the characteristic peak position of NiFe(111) is not affected by the CoPt-layer—confirming the absence of any inter-diffusion between the CoPt and NiFe layers. Magnetic studies indicate that the magnetization orientation of NiFe layer can be tuned through varying t{sub NiFe} and the perpendicular magnetic anisotropy of L1{sub 1}-type CoPt/NiFe films cannot sustain for t{sub NiFe} larger than 3.0 nm due to the existence of exchange interaction at the interface of L1{sub 1}-CoPt and NiFe layers. Magnetic force microscopy analysis on the as-grown samples shows the changes in morphology from maze-like domains with good contrast to hazy domains when t{sub NiFe} ≥ 3.0 nm. The three-dimensional micro-magnetic simulation results demonstrate that the magnetization orientation in NiFe layer is not uniform, which continuously increases from the interface to the top of NiFe layer. Furthermore, the tilt angle of the topmost NiFe layers can be changed over a very wide range from a small number to about 75° by varying t{sub NiFe} from 1 to 10 nm. It is worth noting that there is an abrupt change in the magnetization direction at the interface, for all the t{sub NiFe} investigated. The results of present study demonstrate that the tunable tilted exchange springs can be realized with L1{sub 1}-type CoPt/NiFe bilayers for future applications in three-axis magnetic sensors or advanced spintronic devices demanding inclined magnetic anisotropy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2017

Internally Generated and Externally Forced Multidecadal Oceanic Modes and Their Influence on the Summer Rainfall over East Asia

Abstract Interdecadal oceanic variabilities can be generated from both internal and external processes, and these variabilities can significantly modulate climate on global and regional scales, including the warming slowdown in the early twenty-first century and rainfall in East Asia. By analyzing simulations from a unique Community Earth System Model (CESM) Large Ensemble (CESM-LE) project, it is shown that the interdecadal Pacific oscillation (IPO) is primarily an internally generated oceanic variability, while the Atlantic multidecadal oscillation (AMO) may be an oceanic variability generated by internal oceanic processes and modulated by external forcing in the twentieth century. Although the observed relationship between IPO and the Yangtze–Huaihe River valley (YHRV) summer rainfall in China is well simulated in both the preindustrial control and the twentieth-century ensemble simulation, none of the twentieth-century ensemble members can reproduce the observed time evolution of both the IPO and YHRV rainfall because of the unpredictable nature of IPO on multidecadal time scales. On the other hand, although CESM-LE cannot reproduce the observed relationship between the AMO and Huanghe River valley (HRV) summer rainfall of China in the preindustrial control simulation, this relationship in the twentieth-century simulations is well reproduced, and the chance of reproducing the observed time evolution of both AMO and HRV rainfall is about 30%, indicating the important role of the interaction between the internal processes and the external forcing to realistically simulate the AMO and HRV rainfall.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2015

Dzyaloshinskii-Moriya domain wall resonance in ferromagnetic nanowires with a spin-transfer torque

We theoretically investigate the current-induced domain wall resonance in ferromagnetic nanowires with a Dzyaloshinskii-Moriya interaction. The adiabatic and nonadiabatic torques distort the wall's internal structure and exert a global pressure on the wall. An effective Newton's equation is obtained analytically for a domain wall moving in one-dimensional potential and subject to a viscous friction and a driving force. Our results demonstrate that the Dzyaloshinskii-Moriya interaction affects the critical current density for depinning the wall, resonance frequency, and amplitude.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2018

Comparison of MERRA-2 and ECCO-V4 Ocean Surface Heat Fluxes: Consequences of Different Forcing Feedbacks on Ocean Circulation and Implications for Climate Data Assimilation

Forcing ocean models with reanalysis data is a common practice in ocean modeling. As part of this practice, prescribed atmospheric state variables and interactive ocean SST (Sea Surface Temperature) are used to calculate fluxes between the ocean and the atmosphere. When forcing an ocean model with reanalysis fields, errors in the reanalysis data, errors in the ocean model and errors in the forcing formulation will generate a different solution compared to other ocean reanalysis solutions (which also have their own errors). As a first step towards a consistent coupled ocean-atmosphere reanalysis, we compare surface heat fluxes from a state-of-the-art atmospheric reanalysis, the Modern-Era Retrospective analysis for Research and Applications, Version 2 (MERRA-2), to heat fluxes from a state-of-the-art oceanic reanalysis, the Estimating the Circulation and Climate of the Ocean Version 4, Release 2 (ECCO-v4). Then, we investigate the errors associated with the MITgcm (Massachusetts Institute of Technology general circulation model) ocean model in its ECCO-v4 ocean reanalysis configuration (1992-2011) when it is forced with MERRA- 2 atmospheric reanalysis fields instead of with the ECCO-v4 adjoint optimized ERA-interim state variables. This is done by forcing ECCO-v4 ocean with and without feedbacks from MERRA-2 related to turbulent fluxes of heat and moisture and the outgoing long wave radiation. In addition, we introduce an intermediate forcing method that includes only the feedback from the interactive outgoing long wave radiation. The resulting ocean circulation is compared with ECCO-v4 reanalysis and in-situ observations. We show that, without feedbacks, imbalances in the energy and the hydrological cycles of MERRA-2 (which are directly related to the fact it was created without interactive ocean) result in considerable SST drifts and a large reduction in sea level. The bulk formulae and interactive outgoing long wave radiation, although providing air-sea feedbacks and reducing model-data misfit, strongly relax the ocean to observed SST and may result in unwanted features such as large change in the water budget. These features have implications in a desired forcing recipe to be used. The results strongly and unambiguously argue for next generation data assimilation climate studies to involve fully coupled systems.

MERRA-2↗

DOE OSTI2014

Gold nanoparticles for cancer detection and treatment: The role of adhesion

This paper presents the results of an experimental study of the effects of adhesion between gold nanoparticles and surfaces that are relevant to the potential applications in cancer detection and treatment. Adhesion is measured using a dip coating/atomic force microscopy (DC/AFM) technique. The adhesion forces are obtained for dip-coated gold nanoparticles that interact with peptide or antibody-based molecular recognition units (MRUs) that attach specifically to breast cancer cells. They include MRUs that attach specifically to receptors on breast cancer cells. Adhesion forces between anti-cancer drugs such as paclitaxel, and the constituents of MRU-conjugated Au nanoparticle clusters, are measured using force microscopy techniques. The implications of the results are then discussed for the design of robust gold nanoparticle clusters and for potential applications in localized drug delivery and hyperthermia.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2014

Migration of finite sized particles in a laminar square channel flow from low to high Reynolds numbers

The migration of neutrally buoyant finite sized particles in a Newtonian square channel flow is investigated in the limit of very low solid volumetric concentration, within a wide range of channel Reynolds numbers Re = [0.07-120]. In situ microscope measurements of particle distributions, taken far from the channel inlet (at a distance several thousand times the channel height), revealed that particles are preferentially located near the channel walls at Re > 10 and near the channel center at Re < 1. Whereas the cross-streamline particle motion is governed by inertia-induced lift forces at high inertia, it seems to be controlled by shear-induced particle interactions at low (but finite) Reynolds numbers, despite the low solid volume fraction (<1%). The transition between both regimes is observed in the range Re = [1-10]. In order to exclude the effect of multi-body interactions, the trajectories of single freely moving particles are calculated thanks to numerical simulations based on the force coupling method. With the deployed numerical tool, the complete particle trajectories are accessible within a reasonable computational time only in the inertial regime (Re > 10). In this regime, we show that (i) the particle undergoes cross-streamline migration followed by a cross-lateral migration (parallel to the wall) in agreement with previous observations, and (ii) the stable equilibrium positions are located at the midline of the channel faces while the diagonal equilibrium positions are unstable. At low flow inertia, the first instants of the numerical simulations (carried at Re = O(1)) reveal that the cross-streamline migration of a single particle is oriented towards the channel wall, suggesting that the particle preferential positions around the channel center, observed in the experiments, are rather due to multi-body interactions.

42 ENGINEERING↗

DOE OSTI2016

Stochastic resonance during a polymer translocation process

We have studied the occurrence of stochastic resonance when a flexible polymer chain undergoes a single-file translocation through a nano-pore separating two spherical cavities, under a time-periodic external driving force. The translocation of the chain is controlled by a free energy barrier determined by chain length, pore length, pore-polymer interaction, and confinement inside the donor and receiver cavities. The external driving force is characterized by a frequency and amplitude. By combining the Fokker-Planck formalism for polymer translocation and a two-state model for stochastic resonance, we have derived analytical formulas for criteria for emergence of stochastic resonance during polymer translocation. We show that no stochastic resonance is possible if the free energy barrier for polymer translocation is purely entropic in nature. The polymer chain exhibits stochastic resonance only in the presence of an energy threshold in terms of polymer-pore interactions. Once stochastic resonance is feasible, the chain entropy controls the optimal synchronization conditions significantly.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗