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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Global Distribution and Climate Forcing of Marine Organic Aerosol - Part 2: Effects on Cloud Properties and Radiative Forcing

A series of simulations with the Community Atmosphere Model version 5 (CAM5) with a 7-mode Modal Aerosol Model were conducted to assess the changes in cloud microphysical properties and radiative forcing resulting from marine organic aerosols. Model simulations show that the anthropogenic aerosol indirect forcing (AIF) predicted by CAM5 is decreased in absolute magnitude by up to 0.09 Wm{sup -2} (7 %) when marine organic aerosols are included. Changes in the AIF from marine organic aerosols are associated with small global increases in low-level incloud droplet number concentration and liquid water path of 1.3 cm{sup -3} (1.5 %) and 0.22 gm{sup -2} (0.5 %), respectively. Areas especially sensitive to changes in cloud properties due to marine organic aerosol include the Southern Ocean, North Pacific Ocean, and North Atlantic Ocean, all of which are characterized by high marine organic emission rates. As climate models are particularly sensitive to the background aerosol concentration, this small but non-negligible change in the AIF due to marine organic aerosols provides a notable link for ocean-ecosystem marine low-level cloud interactions and may be a candidate for consideration in future earth system models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

METHODOLOGY AND APPLICATION OF PHYSICAL SECURITY EFFECTIVENESS BASED ON DYNAMIC FORCE-ON-FORCE MODELING

This paper describes ongoing work within the Light Water Reactor Sustainability (LWRS) Program at Idaho National Laboratory (INL) to optimize security and cost of nuclear power plants (NPPs). It reviews the conservatisms in conventional physical security posture and regulations. It introduces the dynamic risk assessment tool developed at INL, Event Modeling Risk Assessment using Linked Diagrams (EMRALD). The dynamic assessment methodology leverages EMRALD to process results of force-on-force (FOF) simulations and crediting safety mitigation actions from probabilistic risk assessment (PRA) models as well as diverse and flexible coping strategies (FLEX) mitigation strategies. Timing information from these simulations are compared against the available time to perform mitigations obtained from Reactor Excursion and Leak Analysis Program (RELAP5) simulations. To illustrate the methodology, a station blackout (SBO) attack scenario was modeled in commercially available FOF simulation tools. The simulation results provide valuable insights into possible attack outcomes and as the probabilistic risk of a core damage event given these outcomes. Safety mitigation procedures were modeled in EMRALD, and were dependent on the attack outcomes by considering human operator uncertainties. RELAP5 simulations incorporating human and hardware uncertainties were performed to estimate the distribution of time-to-core damage. The results demonstrate that, even in the extreme case of a successful adversarial attack, plant mitigation strategies provide significantly high-likelihood of preventing radiological release. The proposed modeling and simulation framework of integrating FLEX equipment with FOF models enables the NPPs to credit FLEX portable equipment in the plant security posture, resulting in an efficient and optimized physical security.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2011

A high-pressure atomic force microscope for imaging in supercritical carbon dioxide

A high-pressure atomic force microscope (AFM) that enables in-situ, atomic scale measurements of topography of solid surfaces in contact with supercritical CO2 (scCO2) fluids has been developed. This apparatus overcomes the pressure limitations of the hydrothermal AFM and is designed to handle pressures up to 100 atm at temperatures up to ~ 350 K. A standard optically-based cantilever deflection detection system was chosen. When imaging in compressible supercritical fluids such as scCO2, precise control of pressure and temperature in the fluid cell is the primary technical challenge. Noise levels and imaging resolution depend on minimization of fluid density fluctuations that change the fluid refractive index and hence the laser path. We demonstrate with our apparatus in-situ atomic scale imaging of a calcite (CaCO3) mineral surface in scCO2; both single, monatomic steps and dynamic processes occurring on the (10¯14) surface are presented. This new AFM provides unprecedented in-situ access to interfacial phenomena at solid-fluid interfaces under pressure.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2014

Nanopipette combined with quartz tuning fork-atomic force microscope for force spectroscopy/microscopy and liquid delivery-based nanofabrication

This paper introduces a nanopipette combined with a quartz tuning fork-atomic force microscope system (nanopipette/QTF-AFM), and describes experimental and theoretical investigations of the nanoscale materials used. The system offers several advantages over conventional cantilever-based AFM and QTF-AFM systems, including simple control of the quality factor based on the contact position of the QTF, easy variation of the effective tip diameter, electrical detection, on-demand delivery and patterning of various solutions, and in situ surface characterization after patterning. This tool enables nanoscale liquid delivery and nanofabrication processes without damaging the apex of the tip in various environments, and also offers force spectroscopy and microscopy capabilities.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Dual harmonic Kelvin probe force microscopy at the graphene–liquid interface

Kelvin probe force microscopy (KPFM) is a powerful technique for the determination of the contact potential difference (CPD) between an atomic force microscope tip and a sample under ambient and vacuum conditions. However, for many energy storage and conversion systems, including graphene-based electrochemical capacitors, understanding electrochemical phenomena at the solid–liquid interface is paramount. Despite the vast potential to provide fundamental insight for energy storage materials at the nanoscale, KPFM has found limited applicability in liquid environments to date. Here, using dual harmonic (DH)-KPFM, we demonstrate CPD imaging of graphene in liquid. We find good agreement with measurements performed in air, highlighting the potential of DH-KPFM to probe electrochemistry at the graphene–liquid interface.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Cross Kelvin force microscopy and conductive atomic force microscopy studies of organic bulk heterojunction blends for local morphology and electrical behavior analysis

Bulk Heterojunction (BHJ) organic photovoltaic devices performances depend on the relative organization and physical properties of the electron-donor and -acceptor materials. In this paper, BHJs of poly(3-hexyl-thiophene) (P3HT) associated with an electron acceptor material, 1-(3-methoxycarbonyl)-propyl-1-phenyl[6,6]C6 (PCBM) or [Ni(4dodpedt){sub 2}], are studied in terms of morphology, ordering, and electrical properties. First, comparison between the two BHJs performed by Atomic Force Microscopy (AFM) and Raman characterizations shows that P3HT structuration is improved by blending with [Ni(4dodpedt){sub 2}]. Then, the relationship between charges trapping, electrical properties, and film morphology is investigated using conductive AFM and Kelvin Force Microscopy. Measurements in dark condition and under solar cell simulator provide complementary information on electrical phenomena in these organic nanostructures. Finally, time dependent measurement highlights the influence of charges stacking on conduction. Specifically, we demonstrate that charge accumulation initiated by illumination remains valid after switching off the light, and induces the modification in current versus voltage characteristic of P3HT: PCBM blend. Finally, we observe a current increasing which can be attributed to the energy barrier decreasing due to charges trapping in PCBM.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Phase coexistence and domain configuration in Pb(Mg 1/3 Nb 2/3 )O 3 -0.34PbTiO 3 single crystal revealed by synchrotron-based X-ray diffractive three-dimensional reciprocal space mapping and piezoresponse force microscopy

The crystalline phases and domain configuration in the morphotropic phase boundary composition Pb(Mg 1/3 Nb 2/3 )O 3 -0.34PbTiO 3 (PMN-0.34PT) single crystal have been investigated by synchrotronbased X-ray 3D Reciprocal Space Mapping (3D-RSM) and Piezoresponse Force Microscopy. The coexistence of tetragonal (T) and monoclinic MC phases in this PMN-0.34PT single crystal is confirmed. The affiliation of each diffraction spot in the 3D-RSM was identified with the assistance of qualitative simulation. Most importantly, the twinning structure between different domains in such a mixed phase PMN-PT crystal is firmly clarified, and the spatial distribution of different twin domains is demonstrated. Additionally, the lattice parameters of T and MC phases in PMN-0.34PT single crystal as well as the tilting angles of crystal lattices caused by the interfacial lattice mismatch are determined.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Repulsive tip tilting as the dominant mechanism for hydrogen bond-like features in atomic force microscopy imaging

Experimental atomic force microscopy (AFM) studies have reported distinct features in regions with little electron density for various organic systems. These unexpected features have been proposed to be a direct visualization of intermolecular hydrogen bonding. Here, we apply a computational method using ab initio real-space pseudopotentials along with a scheme to account for tip tilting to simulate AFM images of the 8-hydroxyquinoline dimer and related systems to develop an understanding of the imaging mechanism for hydrogen bonds. We find that contrast for the observed “hydrogen bond” feature comes not from the electrostatic character of the bonds themselves but rather from repulsive tip tilting induced by neighboring electron-rich atoms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Examination of biogenic selenium-containing nanosystems based on polyelectrolyte complexes by atomic force, Kelvin probe force and electron microscopy methods

The morphology and electrical properties of biogenic selenium-containing nanosystems based on polyelectrolyte complexes (PECs) were examined using AFM, Kelvin Probe Force and electron microscopy methods. It has been found, that prepared nanostructures significantly differed in their morphological types and parameters. In particular, multilayers capsules can be produced via varying synthesis conditions, especially, the selenium–PEC mass ratio ν. At the “special point” (ν = 0.1), filled and hollow nano- and microcapsules are formed in the system. The multilayer character of the capsules walls is visible in the phase images. Kelvin Probe Force images showed the inhomogeneity of potential distribution in capsules and outside them.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2011

Electromagnetic energy, absorption, and Casimir forces. II. Inhomogeneous dielectric media

A general, exact formula is derived for the expectation value of the electromagnetic energy density of an inhomogeneous absorbing and dispersive dielectric medium in thermal equilibrium, assuming that the medium is well approximated as a continuum. From this formula we obtain the formal expression for the Casimir force density. Unlike most previous approaches to Casimir effects in which absorption is either ignored or admitted implicitly through the required analytic properties of the permittivity, we include dissipation explicitly via the coupling of each dipole oscillator of the medium to a reservoir of harmonic oscillators. We obtain the energy density and the Casimir force density as a consequence of the van der Waals interactions of the oscillators and also from Poynting's theorem.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

Reduction of the Casimir Force from Indium Tin Oxide Film by UV Treatment

A significant decrease in the magnitude of the Casimir force (from 21% to 35%) was observed after an indium tin oxide sample interacting with an Au sphere was subjected to the UV treatment. Measurements were performed by using an atomic force microscope in high vacuum. The experimental results are compared with theory and a hypothetical explanation for the observed phenomenon is proposed.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Pacific decadal oscillation remotely forced by the equatorial Pacific and the Atlantic Oceans

Abstract The Pacific Decadal Oscillation (PDO), the leading mode of Pacific decadal sea surface temperature variability, arises mainly from combinations of regional air-sea interaction within the North Pacific Ocean and remote forcing, such as from the tropical Pacific and the Atlantic. Because of such a combination of mechanisms, a question remains as to how much PDO variability originates from these regions. To better understand PDO variability, the equatorial Pacific and the Atlantic impacts on the PDO are examined using several 3-dimensional partial ocean data assimilation experiments conducted with two global climate models: the CESM1.0 and MIROC3.2m. In these partial assimilation experiments, the climate models are constrained by observed temperature and salinity anomalies, one solely in the Atlantic basin and the other solely in the equatorial Pacific basin, but are allowed to evolve freely in other regions. These experiments demonstrate that, in addition to the tropical Pacific’s role in driving PDO variability, the Atlantic can affect PDO variability by modulating the tropical Pacific climate through two proposed processes. One is the equatorial pathway, in which tropical Atlantic sea surface temperature (SST) variability causes an El Niño-like SST response in the equatorial Pacific through the reorganization of the global Walker circulation. The other is the north tropical pathway, where low-frequency SST variability associated with the Atlantic Multidecadal Oscillation induces a Matsuno-Gill type atmospheric response in the tropical Atlantic-Pacific sectors north of the equator. These results provide a quantitative assessment suggesting that 12–29% of PDO variance originates from the Atlantic Ocean and 40–44% from the tropical Pacific. The remaining 27–48% of the variance is inferred to arise from other processes such as regional ocean-atmosphere interactions in the North Pacific and possibly teleconnections from the Indian Ocean.

Meteorology & Atmospheric Sciences↗
DOE OSTI2019

Time-Dependent Complete Active Space Embedded in Polarizable Force Field

Electron correlation and environmental effects play important roles in electron dynamics and spectroscopic observables of chemical systems in condensed phase. In this paper, we present a time-dependent complete active space configuration interaction (TD-CASCI) approach embedded in a polaraizable force filed, MMPol. The present implementation of TD-CASCI/MMPol utilizes a direct matrix-vector contraction, allowing studies of large systems. This scheme is used to study the solvatochromic shift of coumarin 153 in methanol. The TD-CASCI/MMPol approach captures the double excitation character in the excited state wave function and accurately predicts the solvatochromic red-shift of coumarin 153 dye within the experimental range, outperforming linear response time-dependent density functional theory. The effect of using different reference orbitals for the TD-CASCI/MMPol simulation is also investigated, highlighting the need for an unbiased treatment of all electronic states in the energy range of interest.

Liu, Hongbin↗
DOE OSTI2022

Influence of Long-Range Forces on the Transition States and Dynamics of NaCl Ion-Pair Dissociation in Water

We study NaCl ion-pair dissociation in a dilute aqueous solution using computer simulations both for the full system with long-range Coulomb interactions and for a well-chosen reference system with short-range intermolecular interactions. Analyzing results using concepts from Local Molecular Field (LMF) theory and the recently proposed AI-based analysis tool “State predictive information bottleneck” (SPIB), we show that the system with short-range interactions can accurately reproduce the transition rate for the dissociation process, the dynamics for moving between the underlying metastable states, and the transition state ensemble. Contributions from long-range interactions can be largely neglected for these processes because long-range forces from the direct interionic Coulomb interactions are almost completely canceled (>90%) by those from solvent interactions over the length scale where the transition takes place. Thus, for this important monovalent ion-pair system, short-range forces alone are able to capture detailed consequences of the collective solvent motion, allowing the use of physically suggestive and computationally efficient short-range models for the dissociation event. Here, we believe that the framework here should be applicable to disentangling mechanisms for more complex processes such as multivalent ion disassociation, where previous work has suggested that long-range contributions may be more important.

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

Understanding the Role of Solvation Forces on the Preferential Attachment of Nanoparticles in Liquid

Optimization of colloidal nanoparticle synthesis techniques requires an understanding of underlying particle growth mechanisms. Non-classical growth mechanisms are particularly important as they affect nanoparticle size and shape distributions which in turn influence functional properties. For example, preferential attachment of nanoparticles is known to lead to the formation of mesocrystals, although the formation mechanism is currently not well understood. Here we employ in situ liquid cell scanning transmission electron microscopy (STEM) and steered molecular dynamics (SMD) simulations to demonstrate that the experimentally observed preference for end-to-end attachment of silver nanorods is a result of weaker solvation forces occurring at rod ends. SMD reveals that when the side of a nanorod approaches another rod, perturbation in the surface bound water at the nanorod surface creates significant energy barriers to attachment. Additionally, rod morphology (i.e. facet shape) effects can explain the majority of the side attachment effects that are observed experimentally.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2020

Statistically Steady State Large-Eddy Simulations Forced by an Idealized GCM: 1. Forcing Framework and Simulation Characteristics

Using large-eddy simulations (LES) systematically has the potential to inform parameterizations of subgrid-scale (SGS) processes in general circulation models (GCMs), such as turbulence, convection, and clouds. Here we show how LES can be run to emulate grid columns of GCMs to generate a library of LES across a cross-section of dynamical regimes. The LES setup replicates the thermodynamic and water budgets in GCM grid columns. Resolved horizontal and vertical transports of heat and water and large-scale pressure gradients from the GCM are prescribed as forcing in the LES. The LES satisfies the same (slab-ocean) surface boundary conditions as the GCM, leaving the LES temperatures free to adjust. Radiative transfer is treated in a unied but highly idealized manner (a semi-gray atmosphere without cloud radiative effects) in both the GCM and LES. We show that the LES with these forcing and boundary conditions reaches statistically steady states without nudging to reference profiles. These steady states provide a training dataset for developing GCM parameterizations. The same LES setup also provides a good basis for studying the cloud response to global warming.

54 ENVIRONMENTAL SCIENCES↗