Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “atomization energy”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

A NEW DETERMINATION OF THE BINDING ENERGY OF ATOMIC OXYGEN ON DUST GRAIN SURFACES: EXPERIMENTAL RESULTS AND SIMULATIONS

The energy to desorb atomic oxygen from an interstellar dust grain surface, E{sub des}, is an important controlling parameter in gas-grain models; its value impacts the temperature range over which oxygen resides on a dust grain. However, no prior measurement has been done of the desorption energy. We report the first direct measurement of E{sub des} for atomic oxygen from dust grain analogs. The values of E{sub des} are 1660 ± 60 and 1850 ± 90 K for porous amorphous water ice and for a bare amorphous silicate film, respectively, or about twice the value previously adopted in simulations of the chemical evolution of a cloud. We use the new values to study oxygen chemistry as a function of depth in a molecular cloud. For n = 10{sup 4} cm{sup −3} and G{sub 0} = 10{sup 2} (G{sub 0} = 1 is the average local interstellar radiation field), the main result of the adoption of the higher oxygen binding energy is that H{sub 2}O can form on grains at lower visual extinction A{sub V}, closer to the cloud surface. A higher binding energy of O results in more formation of OH and H{sub 2}O on grains, which are subsequently desorbed by far-ultraviolet radiation, with consequences for gas-phase chemistry. For higher values of n and G{sub 0}, the higher binding energy can lead to a large increase in the column of H{sub 2}O but a decrease in the column of O{sub 2}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Towards an Optimal Gradient-dependent Energy Functional of the PZ-SIC Form

Results of Perdew–Zunger self-interaction corrected (PZ-SIC) density functional theory calculations of the atomization energy of 35 molecules are compared to those of high-level quantum chemistry calculations. While the PBE functional, which is commonly used in calculations of condensed matter, is known to predict on average too high atomization energy (overbinding of the molecules), the application of PZ-SIC gives a large overcorrection and leads to significant underestimation of the atomization energy. The exchange enhancement factor that is optimal for the generalized gradient approximation within the Kohn-Sham (KS) approach may not be optimal for the self-interaction corrected functional. The PBEsol functional, where the exchange enhancement factor was optimized for solids, gives poor results for molecules in KS but turns out to work better than PBE in PZ-SIC calculations. The exchange enhancement is weaker in PBEsol and the functional is closer to the local density approximation. Furthermore, the drop in the exchange enhancement factor for increasing reduced gradient in the PW91 functional gives more accurate results than the plateaued enhancement in the PBE functional. A step towards an optimal exchange enhancement factor for a gradient dependent functional of the PZ-SIC form is taken by constructing an exchange enhancement factor that mimics PBEsol for small values of the reduced gradient, and PW91 for large values. The average atomization energy is then in closer agreement with the high-level quantum chemistry calculations, but the variance is still large, the F 2 molecule being a notable outlier.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1999

A Fifth Force: Generalized through Superconductors

The connection between the Biefield-Brown Effect, the recent repeat of the 1902 Trouton-Noble (TN) experiments, and the gravity shielding experiments was explored. This connection is visualized through high capacitive electron concentrations. From this connection, a theory is proposed that connects mass energy to gravity and a fifth force. The theory called the Gravi-Atomic Energy theory presents two new terms: Gravi-atomic energy and quantum vacuum pressure (QVP). Gravi-atomic energy is defined as the radiated mass energy, which acts on vacuum energy to create a QVP about a mass, resulting in gravity and the fifth force. The QVP emission from a superconductor was discussed followed by the description of a test for QVP from a superconductor using a Cavendish balance.

Robertson, Glen A.↗
DOE OSTI2018

An energy-resolved atomic scanning probe

We propose a method to probe the local density of states (LDOS) of atomic systems that provides both spatial and energy resolution. The method combines atomic and tunneling techniques to supply a simple, yet quantitative and operational, definition of the LDOS for both interacting and non-interacting systems: it is the rate at which particles can be siphoned from the system of interest by a narrow energy band of non-interacting states contacted locally to the many-body system of interest. Ultracold atoms in optical lattices are a natural platform for implementing this broad concept to visualize the energy and spatial dependence of the atom density in interacting, inhomogeneous lattices. This includes models of strongly correlated condensed matter systems, as well as ones with non-trivial topologies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Low energy neutral atoms from the heliosheath

In the heliosheath beyond the termination shock, low energy (<0.5 keV) neutral atoms are created by charge exchange with interstellar neutrals. Detecting these neutrals from Earth's orbit is difficult because their flux is reduced substantially by ionization losses as they propagate from about 100 to 1 AU and because there are a variety of other signals and backgrounds that compete with this weak signal. Observations from IBEX-Lo and -Hi from two opposing vantage points in Earth's orbit established a lower energy limit of about 0.1 keV on measurements of energetic neutral atoms (ENAs) from the heliosphere and the form of the energy spectrum from about 0.1 to 6 keV in two directions in the sky. Below 0.1 keV, the detailed ENA spectrum is not known, and IBEX provides only upper limits on the fluxes. However, using some assumptions and taking constraints on the spectrum into account, we find indications that the spectrum turns over at an energy between 0.1 and 0.2 keV.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1989

Laboratory investigations involving high-velocity oxygen atoms

Facilities for measuring material reactive characteristics have been under development for several years and span the atom energy range from thermal to 5 eV, the orbital collision energy. One of the high-atom energy facilities (The High Intensity/Energy Atomic Oxygen Source) capable of simulating the reactive part of LEO is described, along with results of beam characterization and preliminary material studies. The oxygen atom beam source was a continuous wave plasma produced by focusing a high-power CO2 laser through a lens system into a rare gas/molecular oxygen mixture chamber at elevated temperature. Material samples were exposed to the high velocity beam through an external feedthrough. The facility showed good stability in continued operation for more than 100 hours, producing fluences of 10 to the 21st to 10 to the 22nd atoms/sq cm. Reaction efficiencies and surface morphology have been measured for several materials at energies of 1.5 and 2.8 eV, matching with data generated from previous space flights. Activation energies for carbon and Kapton as measured in this facility were 800 cal/mole.

Leger, Lubert J.↗
NASA NTRS1987

Near Hartree-Fock quality GTO basis sets for the second-row atoms

Energy optimized, near Hartree-Fock quality Gaussian basis sets ranging in size from (17s12p) to (20s15p) are presented for the ground states of the second-row atoms for Na(2P), Na(+), Na(-), Mg(3P), P(-), S(-), and Cl(-). In addition, optimized supplementary functions are given for the ground state basis sets to describe the negative ions, and the excited Na(2P) and Mg(3P) atomic states. The ratios of successive orbital exponents describing the inner part of the 1s and 2p orbitals are found to be nearly independent of both nuclear charge and basis set size. This provides a method of obtaining good starting estimates for other basis set optimizations.

Partridge, Harry↗
NASA NTRS1987

Near Hartree-Fock quality GTO basis sets for the second-row atoms

Energy optimized, near Hartree-Fock quality Gaussian basis sets ranging in size from (17s12p) to (20s15p) are presented for the ground states of the second-row atoms for Na(2P), Na(+), Na(-), Mg(3P), P(-), S(-), and Cl(-). In addition, optimized supplementary functions are given for the ground state basis sets to describe the negative ions, and the excited Na(2P) and Mg(3P) atomic states. The ratios of successive orbital exponents describing the inner part of the 1s and 2p orbitals are found to be nearly independent of both nuclear charge and basis set size. This provides a method of obtaining good starting estimates for other basis set optimizations.

Partridge, Harry↗
DOE OSTI2020

Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory

Exact density functionals for the exchange and correlation energies are approximated in practical calculations for the ground-state electronic structure of a many-electron system. An important exact constraint for the construction of approximations is to recover the correct non-relativistic large-Z expansions for the corresponding energies of neutral atoms with atomic number Z and electron number N = Z, which are correct to leading order (–0.221 Z 5/3 and –0.021 Z ln Z respectively) even in the lowest-rung or local density approximation. We find that hydrogenic densities lead to E x (N,Z) ≈ –0.354 N 2/3 Z (as known before only for Z >> N >> 1) and E c ≈ –0.02 N ln N . These asymptotic estimates are most correct for atomic ions with large N and Z >> N, but we find that they are qualitatively and semi- quantitatively correct even for small N and for N ≈ Z. The large-N asymptotic behavior of the energy is pre-figured in small-N atoms and atomic ions, supporting the argument that widely-predictive approximate density functionals should be designed to recover the correct asymptotics. Here, it is shown that the exact Kohn-Sham correlation energy, when calculated from the pure ground-state wavefunction, should have no contribution proportional to Z in the Z → ∞ limit for any fixed N.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1985

Experiment Pamir-3. Coplanar emission of high energy gamma-quanta at interaction of hadrons with nuclei of air atoms at energies above 10 to the 7th power GeV

A systematic analysis of large gamma families, detected in X-ray emulsion chambers, cases of multicore halos have been observed, and among them five events in which the halo is divided into three of four separate cores with their alignment observed in the target diagram (coplanarity of axes of corresponding electron photon cascades). The halo alignment (tendency to the straight line) leads to the aximuthal asymmetry (thrust). The analysis of lateral and momentum distributions of particles in these families shows that they also have thrust that correlates with the direction of the halo core alignment.

Asatiani, T. L.↗
DOE OSTI2015

Effects of relativity for atomization and isomerization energies of seaborgium carbonyl SgCO and seaborgium isocarbonyl SgOC: Relativity predicts SgOC to be more stable than SgCO

Our ab initio all-electron fully relativistic Dirac-Fock (DF) and nonrelativistic Hartree-Fock (NR) calculations for seaborgium isocarbonyl SgOC predict atomization energy (AE) of 13.04 and 11.05 eV, respectively. However, the corresponding DF and NR atomization energies for the seaborgium carbonyl SgCO are predicted as 12.75 and 12.45 eV, respectively. This is the first such result in Chemistry where an isocarbonyl (and especially for a system of superheavy element Sg) is predicted to be more stable at the DF level of theory than the corresponding carbonyl. The predicted energy for the formation of the carbonyl SgCO at the relativistic DF and NR levels of theory is -54.90 and -50.95 kJ /mol, whereas the corresponding energy of formation of the isocarbonyl SgOC is -64.44 and -18.64 kJ/mol, respectively. Ours are the first results of relativistic effects for isomerization and atomization energies of the superheavy seaborgium isocarbonyl SgOC and its isomer SgCO. Lastly, the formation of isocarbonyl SgOC, should be favored over the carbonyl isomer SgCO in the first step of the reaction Sg+CO →SgOC.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Boron-Coated Straw Collar for Uranium Neutron Coincidence Collar Replacement

The objective of this project was to design and optimize, in simulation space, an active neutron coincidence counter (or collar) using boron-coated straws (BCSs) as a non- 3 He replacement to the Uranium Neutron Coincidence Collar (UNCL). UNCL has been used by the International Atomic Energy Agency (IAEA) and European Atomic Energy Community (Euratom) since the 1980s to verify the 235 U content in fresh light water reactor fuel assemblies for safeguards purposes. This report documents the design and optimization of the BCS collar.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2015

Construction of exchange-correlation functionals through interpolation between the non-interacting and the strong-correlation limit

Drawing on the adiabatic connection of density functional theory, exchange-correlation functionals of Kohn-Sham density functional theory are constructed which interpolate between the extreme limits of the electron-electron interaction strength. The first limit is the non-interacting one, where there is only exchange. The second limit is the strong correlated one, characterized as the minimum of the electron-electron repulsion energy. The exchange-correlation energy in the strong-correlation limit is approximated through a model for the exchange-correlation hole that is referred to as nonlocal-radius model [L. O. Wagner and P. Gori-Giorgi, Phys. Rev. A 90, 052512 (2014)]. Using the non-interacting and strong-correlated extremes, various interpolation schemes are presented that yield new approximations to the adiabatic connection and thus to the exchange-correlation energy. Some of them rely on empiricism while others do not. Several of the proposed approximations yield the exact exchange-correlation energy for one-electron systems where local and semi-local approximations often fail badly. Other proposed approximations generalize existing global hybrids by using a fraction of the exchange-correlation energy in the strong-correlation limit to replace an equal fraction of the semi-local approximation to the exchange-correlation energy in the strong-correlation limit. The performance of the proposed approximations is evaluated for molecular atomization energies, total atomic energies, and ionization potentials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2007

A New Instrument Design for Imaging Low Energy Neutral Atoms

The MidSTAR-2 satellite, to be built at the US Naval Academy as a follow-on to the successful MidSTAR-1 satellite (http://web.ew.usna.edu/~midstar/), will launch in 2011 and carry three Goddard Space Flight Center (GSFC) experiments developed under Goddard's Internal Research and Development (IRAD) program. One of these GSFC instruments, the Miniature Imager for Neutral Ionospheric atoms and Magnetospheric Electrons (MINI-ME) builds on the heritage of the Goddard-developed Low-Energy Neutral Atom (LENA) imager launched on the IMAGE spacecraft in 2000. MINI-ME features a Venetian-blind conversion surface assembly that improves both light rejection and conversion efficiency in a smaller and lighter package than LENA making this an highly effective instrument for viewing solar wind charge exchange with terrestrial and planetary exospheres. We will describe the MINI-ME prototyping effort and its science targets.

Keller, John W.↗
NASA NTRS1976

Interactions of satellite-speed helium atoms with satellite surfaces. 2: Energy distributions of reflected helium atoms

Energy transfer in collisions of satellite-speed (7,000 m/sec) helium atoms with a cleaned 6061-T6 satellite-type aluminum surface was investigated using the molecular-beam technique. The amount of energy transferred was determined from the measured energy of the molecular-beam and the measured spatial and energy distributions of the reflected atoms. Spatial distributions of helium atoms scattered from a 6061-T6 aluminum surface were measured. The scattering pattern exhibits a prominent backscattering, probably due to the gross surface roughness and/or the relative lattice softness of the aluminum surface. Energy distributions of reflected helium atoms from the same surface were measured for six different incidence angles. For each incidence angle, distributions were measured at approximately sixty scattering positions. At a given scattering position, the energy spectra of the reflected helium atoms and the background gas were obtained using the retarding-field energy analyzer.

Liu, S. M.↗
DOE OSTI2023

Accurate Prediction of Adiabatic Ionization Potentials of Organic Molecules using Quantum Chemistry Assisted Machine Learning

In previous work (Dandu et al., J. Phys. Chem. A, 2022, 126, 4528–4536), we were successful in predicting accurate atomization energies of organic molecules using machine learning (ML) models, obtaining an accuracy as low as 0.1 kcal/mol compared to the G4MP2 method. In this work, we extend the use of these ML models to adiabatic ionization potentials on data sets of energies generated using quantum chemical calculations. Atomic specific corrections that were found to improve atomization energies from quantum chemical calculations have also been used in this study to improve ionization potentials. Here, the quantum chemical calculations were performed on 3405 molecules containing eight or fewer non-hydrogen atoms derived from the QM9 data set, using the B3LYP functional with the 6–31G(2df,p) basis set for optimization. Low-fidelity IPs for these structures were obtained using two density functional methods: B3LYP/6–31+G(2df,p) and ωB97XD/6–311+G(3df,2p). Highly accurate G4MP2 calculations were performed on these optimized structures to obtain high-fidelity IPs to use in ML models based on the low-fidelity IPs. Our best performing ML methods gave IPs of organic molecules within a mean absolute deviation of 0.035 eV from the G4MP2 IPs for the whole data set. This work demonstrates that ML predictions assisted by quantum chemical calculations can be used to successfully predict IPs of organic molecules for use in high throughput screening.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1989

On the binding energy of He(n)+, for n = 2-7

The atomization energy of small positively charged He clusters has been studied using ab initio methods that include correlation. The atomization energy increases monotonically with cluster size. The inclusion of correlation changes the nature of the bonding and hence changes the structure of the most stable cluster.

Rosi, Marzio↗