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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
NASA NTRS1988

The equation of state for stellar envelopes. II - Algorithm and selected results

A free-energy-minimization method for computing the dissociation and ionization equilibrium of a multicomponent gas is discussed. The adopted free energy includes terms representing the translational free energy of atoms, ions, and molecules; the internal free energy of particles with excited states; the free energy of a partially degenerate electron gas; and the configurational free energy from shielded Coulomb interactions among charged particles. Internal partition functions are truncated using an occupation probability formalism that accounts for perturbations of bound states by both neutral and charged perturbers. The entire theory is analytical and differentiable to all orders, so it is possible to write explicit analytical formulas for all derivatives required in a Newton-Raphson iteration; these are presented to facilitate future work. Some representative results for both Saha and free-energy-minimization equilibria are presented for a hydrogen-helium plasma with N(He)/N(H) = 0.10. These illustrate nicely the phenomena of pressure dissociation and ionization, and also demonstrate vividly the importance of choosing a reliable cutoff procedure for internal partition functions.

Mihalas, Dimitri↗
NASA NTRS1976

Chemical equilibrium

The entropy of a gas system with the number of particles subject to external control is maximized to derive relations between the thermodynamic variables that obtain at equilibrium. These relations are described in terms of the chemical potential, defined as equivalent partial derivatives of entropy, energy, enthalpy, free energy, or free enthalpy. At equilibrium, the change in total chemical potential must vanish. This fact is used to derive the equilibrium constants for chemical reactions in terms of the partition functions of the species involved in the reaction. Thus the equilibrium constants can be determined accurately, just as other thermodynamic properties, from a knowledge of the energy levels and degeneracies for the gas species involved. These equilibrium constants permit one to calculate the equilibrium concentrations or partial pressures of chemically reacting species that occur in gas mixtures at any given condition of pressure and temperature or volume and temperature.

Source record↗
NASA NTRS2005

Optimal Sampling of a Reaction Coordinate in Molecular Dynamics

Estimating how free energy changes with the state of a system is a central goal in applications of statistical mechanics to problems of chemical or biological interest. From these free energy changes it is possible, for example, to establish which states of the system are stable, what are their probabilities and how the equilibria between these states are influenced by external conditions. Free energies are also of great utility in determining kinetics of transitions between different states. A variety of methods have been developed to compute free energies of condensed phase systems. Here, I will focus on one class of methods - those that allow for calculating free energy changes along one or several generalized coordinates in the system, often called reaction coordinates or order parameters . Considering that in almost all cases of practical interest a significant computational effort is required to determine free energy changes along such coordinates it is hardly surprising that efficiencies of different methods are of great concern. In most cases, the main difficulty is associated with its shape along the reaction coordinate. If the free energy changes markedly along this coordinate Boltzmann sampling of its different values becomes highly non-uniform. This, in turn, may have considerable, detrimental effect on the performance of many methods for calculating free energies.

Pohorille, Andrew↗
NASA NTRS2004

Computational studies of Ras and PI3K

Until recently, experimental techniques in molecular cell biology have been the primary means to investigate biological risk upon space radiation. However, computational modeling provides an alternative theoretical approach, which utilizes various computational tools to simulate proteins, nucleotides, and their interactions. In this study, we are focused on using molecular mechanics (MM) and molecular dynamics (MD) to study the mechanism of protein-protein binding and to estimate the binding free energy between proteins. Ras is a key element in a variety of cell processes, and its activation of phosphoinositide 3-kinase (PI3K) is important for survival of transformed cells. Different computational approaches for this particular study are presented to calculate the solvation energies and binding free energies of H-Ras and PI3K. The goal of this study is to establish computational methods to investigate the roles of different proteins played in the cellular responses to space radiation, including modification of protein function through gene mutation, and to support the studies in molecular cell biology and theoretical kinetics models for our risk assessment project.

Ren, Lei↗
NASA NTRS2015

Magnetogram Forecast: An All-Clear Space Weather Forecasting System

Solar flares and coronal mass ejections (CMEs) are the drivers of severe space weather. Forecasting the probability of their occurrence is critical in improving space weather forecasts. The National Oceanic and Atmospheric Administration (NOAA) currently uses the McIntosh active region category system, in which each active region on the disk is assigned to one of 60 categories, and uses the historical flare rates of that category to make an initial forecast that can then be adjusted by the NOAA forecaster. Flares and CMEs are caused by the sudden release of energy from the coronal magnetic field by magnetic reconnection. It is believed that the rate of flare and CME occurrence in an active region is correlated with the free energy of an active region. While the free energy cannot be measured directly with present observations, proxies of the free energy can instead be used to characterize the relative free energy of an active region. The Magnetogram Forecast (MAG4) (output is available at the Community Coordinated Modeling Center) was conceived and designed to be a databased, all-clear forecasting system to support the operational goals of NASA's Space Radiation Analysis Group. The MAG4 system automatically downloads nearreal- time line-of-sight Helioseismic and Magnetic Imager (HMI) magnetograms on the Solar Dynamics Observatory (SDO) satellite, identifies active regions on the solar disk, measures a free-energy proxy, and then applies forecasting curves to convert the free-energy proxy into predicted event rates for X-class flares, M- and X-class flares, CMEs, fast CMEs, and solar energetic particle events (SPEs). The forecast curves themselves are derived from a sample of 40,000 magnetograms from 1,300 active region samples, observed by the Solar and Heliospheric Observatory Michelson Doppler Imager. Figure 1 is an example of MAG4 visual output

Barghouty, Nasser↗
NASA NTRS2011

The Main Sequence of Explosive Solar Active Regions: Comparison of Emerging and Mature Active Regions

For mature active regions, an active region s magnetic flux content determines the maximum free energy the active region can have. Most Large flares and CMEs occur in active regions that are near their free-energy limit. Active-region flare power radiated in the GOES 1-8 band increases steeply as the free-energy limit is approached. We infer that the free-energy limit is set by the rate of release of an active region s free magnetic energy by flares, CMEs and coronal heating balancing the maximum rate the Sun can put free energy into the active region s magnetic field. This balance of maximum power results in explosive active regions residing in a "mainsequence" in active-region (flux content, free energy content) phase space, which sequence is analogous to the main sequence of hydrogen-burning stars in (mass, luminosity) phase space.

Falconer, David↗
NASA NTRS2011

Real-Time CME Forecasting Using HMI Active-Region Magnetograms and Flare History

We have recently developed a method of predicting an active region s probability of producing a CME, an X-class Flare, an M-class Flare, or a Solar Energetic Particle Event from a free-energy proxy measured from SOHO/MDI line-of-sight magnetograms. This year we have added three major improvements to our forecast tool: 1) Transition from MDI magnetogram to SDO/HMI magnetogram allowing us near-real-time forecasts, 2) Automation of acquisition and measurement of HMI magnetograms giving us near-real-time forecasts (no older than 2 hours), and 3) Determination of how to improve forecast by using the active region s previous flare history in combination with its free-energy proxy. HMI was turned on in May 2010 and MDI was turned off in April 2011. Using the overlap period, we have calibrated HMI to yield what MDI would measure. This is important since the value of the free-energy proxy used for our forecast is resolution dependent, and the forecasts are made from results of a 1996-2004 database of MDI observations. With near-real-time magnetograms from HMI, near-real-time forecasts are now possible. We have augmented the code so that it continually acquires and measures new magnetograms as they become available online, and updates the whole-sun forecast from the coming day. The next planned improvement is to use an active region s previous flare history, in conjunction with its free-energy proxy, to forecast the active region s event rate. It has long been known that active regions that have produced flares in the past are likely to produce flares in the future, and that active regions that are nonpotential (have large free-energy) are more likely to produce flares in the future. This year we have determined that persistence of flaring is not just a reflection of an active region s free energy. In other words, after controlling for free energy, we have found that active regions that have flared recently are more likely to flare in the future.

Falconer, David↗
NASA NTRS2011

Forecasting Safe or Dangerous Space Weather from HMI Magnetograms

We have developed a space-weather forecasting tool using an active-region free-energy proxy that was measured from MDI line-of-sight magnetograms. To develop this forecasting tool (Falconer et al 2011, Space Weather Journal, in press), we used a database of 40,000 MDI magnetograms of 1300 active regions observed by MDI during the previous solar cycle (cycle 23). From each magnetogram we measured our free-energy proxy and for each active region we determined its history of major flare, CME and Solar Particle Event (SPE) production. This database determines from the value of an active region s free-energy proxy the active region s expected rate of production of 1) major flares, 2) CMEs, 3) fast CMEs, and 4) SPEs during the next few days. This tool was delivered to NASA/SRAG in 2010. With MDI observations ending, we have to be able to use HMI magnetograms instead of MDI magnetograms. One of the difficulties is that the measured value of the free-energy proxy is sensitive to the spatial resolution of the measured magnetogram: the 0.5 /pixel resolution of HMI gives a different value for the free-energy proxy than the 2 /pixels resolution of MDI. To use our MDI-database forecasting curves until a comparably large HMI database is accumulated, we smooth HMI line-of-sight magnetograms to MDI resolution, so that we can use HMI to find the value of the free-energy proxy that MDI would have measured, and then use the forecasting curves given by the MDI database. The new version for use with HMI magnetograms was delivered to NASA/SRAG (March 2011). It can also use GONG magnetograms, as a backup.

Falconer, David↗
NASA NTRS1975

Lattice model theory of the equation of state covering the gas, liquid, and solid phases

The three stable states of matter and the corresponding phase transitions were obtained with a single model. Patterned after Lennard-Jones and Devonshires's theory, a simple cubic lattice model containing two fcc sublattices (alpha and beta) is adopted. The interatomic potential is taken to be the Lennard-Jones (6-12) potential. Employing the cluster variation method, the Weiss and the pair approximations on the lattice gas failed to give the correct phase diagrams. Hybrid approximations were devised to describe the lattice term in the free energy. A lattice vibration term corresponding to a free volume correction is included semi-phenomenologically. The combinations of the lattice part and the free volume part yield the three states and the proper phase diagrams. To determine the coexistence regions, the equalities of the pressure and Gibbs free energy per molecule of the coexisting phases were utilized. The ordered branch of the free energy gives rise to the solid phase while the disordered branch yields the gas and liquid phases. It is observed that the triple point and the critical point quantities, the phase diagrams and the coexistence regions plotted are in good agreement with the experimental values and graphs for argon.

Bonavito, N. L.↗
NASA NTRS2012

Magnetic Energy and Helicity in Two Emerging Active Regions in the Sun

The magnetic energy and relative magnetic helicity in two emerging solar active regions, AR 11072 and AR 11158,are studied. They are computed by integrating over time the energy and relative helicity fluxes across the photosphere. The fluxes consist of two components: one from photospheric tangential flows that shear and braid field lines (shear term), the other from normal flows that advect magnetic flux into the corona (emergence term). For these active regions: (1) relative magnetic helicity in the active-region corona is mainly contributed by the shear term,(2) helicity fluxes from the emergence and the shear terms have the same sign, (3) magnetic energy in the corona (including both potential energy and free energy) is mainly contributed by the emergence term, and(4) energy fluxes from the emergence term and the shear term evolved consistently in phase during the entire flux emergence course.We also examine the apparent tangential velocity derived by tracking field-line footpoints using a simple tracking method. It is found that this velocity is more consistent with tangential plasma velocity than with the flux transport velocity, which agrees with the conclusion by Schuck.

HELICITY↗
NASA NTRS2014

Speed of CMEs and the Magnetic Non-Potentiality of Their Source ARs

Most fast coronal mass ejections (CMEs) originate from solar active regions (ARs). Non-potentiality of ARs is expected to determine the speed and size of CMEs in the outer corona. Several other unexplored parameters might be important as well. To find out the correlation between the initial speed of CMEs and the non-potentiality of source ARs, we associated over a hundred of CMEs with source ARs via their co-produced flares. The speed of the CMEs are collected from the SOHO LASCO CME catalog. We have used vector magnetograms obtained mainly with HMI/SDO, also with Hinode (SOT/SP) when available within an hour of a CME occurrence, to evaluate various magnetic non-potentiality parameters, e.g. magnetic free-energy proxies, computed magnetic free energy, twist, shear angle, signed shear angle etc. We have also included several other parameters e.g. total unsigned flux, net current, magnetic area of ARs, area of sunspots, to investigate their correlation, if any, with the initial speeds of CMEs. Our preliminary results show that the ARs with larger non-potentiality and area mostly produce fast CMEs but they can also produce slower ones. The ARs with lesser non-potentiality and area generally produce only slower CMEs, however, there are a few exceptions. The total unsigned flux correlate with the non-potentiality parameters and area of ARs but some ARs with large unsigned flux are also found to be least non-potential. A more detailed analysis is underway.

Tiwari, Sanjiv K.↗
NASA NTRS1989

A physical model for earthquakes. III - Thermodynamical approach and its relation to nonclassical theories

An earthquake theory based on fundamental thermodynamical considerations was developed using two principles. The first principle is that physical systems, including fault systems, tend toward a state of minimal Helmholtz free energy, which corresponds to static equilibrium. The second postulate is that, if the system is not at minimal free energy, thermodynamic forces arise which drive the system back toward a minimum. According to this theory, the propagation of a fracture, or the formation of a slip on a frictional surface, are manifestations of the physics which attempt to return the system to minimal free energy. It is shown that the process of return to minimal free energy by the system corresponds to the production of entropy, thereby rendering the process irreversible.

Rundle, John B.↗
NASA NTRS2010

A Tool for Empirical Forecasting of Major Flares, Coronal Mass Ejections, and Solar Particle Events from a Proxy of Active-Region Free Magnetic Energy

This presentation describes a new forecasting tool developed for and is currently being tested by NASA s Space Radiation Analysis Group (SRAG) at JSC, which is responsible for the monitoring and forecasting of radiation exposure levels of astronauts. The new software tool is designed for the empirical forecasting of M and X-class flares, coronal mass ejections, as well as solar energetic particle events. Its algorithm is based on an empirical relationship between the various types of events rates and a proxy of the active region s free magnetic energy, determined from a data set of approx.40,000 active-region magnetograms from approx.1,300 active regions observed by SOHO/MDI that have known histories of flare, coronal mass ejection, and solar energetic particle event production. The new tool automatically extracts each strong-field magnetic areas from an MDI full-disk magnetogram, identifies each as an NOAA active region, and measures a proxy of the active region s free magnetic energy from the extracted magnetogram. For each active region, the empirical relationship is then used to convert the free magnetic energy proxy into an expected event rate. The expected event rate in turn can be readily converted into the probability that the active region will produce such an event in a given forward time window. Descriptions of the datasets, algorithm, and software in addition to sample applications and a validation test are presented. Further development and transition of the new tool in anticipation of SDO/HMI is briefly discussed.

Barghouty, A. F.↗
NASA NTRS1997

Interactions of anesthetics with the water-hexane interface. A molecular dynamics study

The free energy profiles characterizing the transfer of nine solutes across the liquid-vapor interfaces of water and hexane and across the water-hexane interface were calculated from molecular dynamics simulations. Among the solutes were n-butane and three of its halogenated derivatives, as well as three halogenated cyclobutanes. The two remaining molecules, dichlorodifluoromethane and 1,2-dichloroperfluoroethane, belong to series of halo-substituted methanes and ethanes, described in previous studies (J. Chem. Phys. 1996, 104, 3760; Chem. Phys. 1996, 204, 337). Each series of molecules contains structurally similar compounds that differ greatly in anesthetic potency. The accuracy of the simulations was tested by comparing the calculated and the experimental free energies of solvation of all nine compounds in water and in hexane. In addition. the calculated and the measured surface excess concentrations of n-butane at the water liquid-vapor interface were compared. In all cases, good agreement with experimental results was found. At the water-hexane interface, the free energy profiles for polar molecules exhibited significant interfacial minima, whereas the profiles for nonpolar molecules did not. The existence of these minima was interpreted in terms of a balance between the free energy contribution arising from solute-solvent interactions and the work to form a cavity that accommodates the solute. These two contributions change monotonically, but oppositely, across the interface. The interfacial solubilities of the solutes, obtained from the free energy profiles, correlate very well with their anesthetic potencies. This is the case even when the Meyer-Overton hypothesis, which predicts a correlation between anesthetic potency and solubility in oil, fails.

NASA Center ARC↗
NASA NTRSDate not supplied

Solvent-Free Preparation of High Energy, Binder-Free Electrodes Enabled by Dry Compressible Holey Graphene

Graphene is an atomically thick sheet consisting of a graphitic carbon network with excellent mechanical strength, electrical and thermal conductivity, and chemical stability. Holey graphene, a structural derivative of graphene, has an array of through-the-thickness holes across the lateral surface of the nanosheet. The presence of these holes has minimal detrimental effect on the graphene properties and leads to enhanced performance in applications such as electronics, sensors, and energy storage. For example, these holes allow more facile cross-plane ion and gas transport than intact graphene, making holey graphene an ideal electrode material for electrochemical energy storage. This presentation will focus on the ability of holey graphene to be compression molded into robust articles or architectures under solvent-free conditions without the need for potentially parasitic binders. The unique dry compressibility of holey graphene has enabled facile fabrication of high mass loading electrodes with both high density and high porosity, which have found use in supercapacitors and various high-energy battery systems such as lithium-oxygen, lithium-sulfur, and lithium-selenium batteries.

Yi Lin↗
NASA NTRS2016

Computational and Experimental Study of Li-doped Ionic Liquids at Electrified Interfaces

We evaluate the influence of Li-salt doping on the dynamics, capacitance, and structure of three ionic liquid electrolytes, [pyr14][TFSI], [pyr13][FSI], and [EMIM][BF4], using molecular dynamics and polarizable force fields. In this respect, our focus is on the properties of the electric double layer (EDL) formed by the electrolytes at the electrode surface as a function of surface potential (Psi). The rates of EDL formation are found to be on the order of hundreds of picoseconds and only slightly influenced by the addition of Li-salt. The EDLs of three electrolytes are shown to have different energy storage capacities, which we relate to the EDL formation free energy. The differential capacitance obtained from our computations exhibits asymmetry about the potential of zero charge and is consistent with the camel-like profiles noted from mean field theories and experiments on metallic electrodes. The introduction of Li-salt reduces the noted asymmetry in the differential capacitance profile. Complementary experimental capacitance measurements have been made on our three electrolytes in their neat forms and with Li-salt. The measurements, performed on glassy carbon electrodes, produce U-like profiles, and Li-salt doping is shown to strongly affect capacitance at high magnitudes of Psi. Differences in the theoretical and experimental shapes and magnitudes of capacitance are rationalized in terms of the electrode surface and pseudocapacitive effects. In both neat and Li-doped liquids, the details of the computational capacitance profile are well described by Psi-induced changes in the density and molecular orientation of ions in the molecular layer closest to the electrode. Our results suggest that the addition of Li+ induces disorder in the EDL, which originates from the strong binding of anions to Li+. An in-depth analysis of the distribution of Li+ in the EDL reveals that it does not readily enter the molecular layer at the electrode surface, preferring instead to be localized farther away from the surface in the second molecular layer. This behavior is validated through an analysis of the free energy of Li+ solvation as a function of distance from the electrode. Free energy wells are found to coincide with localized concentrations of Li+, the depths of which increase with Psi and suggest a source of impedance for Li+ to reach the electrode.

Haskins, Justin B.↗
NASA NTRS1997

Adsorption and solvation of ethanol at the water liquid-vapor interface: a molecular dynamics study

The free energy profiles of methanol and ethanol at the water liquid-vapor interface at 310K were calculated using molecular dynamics computer simulations. Both alcohols exhibit a pronounced free energy minimum at the interface and, therefore, have positive adsorption at this interface. The surface excess was computed from the Gibbs adsorption isotherm and was found to be in good agreement with experimental results. Neither compound exhibits a free energy barrier between the bulk and the surface adsorbed state. Scattering calculations of ethanol molecules from a gas phase thermal distribution indicate that the mass accommodation coefficient is 0.98, and the molecules become thermalized within 10 ps of striking the interface. It was determined that the formation of the solvation structure around the ethanol molecule at the interface is not the rate-determining step in its uptake into water droplets. The motion of an ethanol molecule in a water lamella was followed for 30 ns. The time evolution of the probability distribution of finding an ethanol molecule that was initially located at the interface is very well described by the diffusion equation on the free energy surface.

NASA Discipline Exobiology↗