Search NASA⌕ Search

SEARCH · Search NASA

Results for “atomic theory”

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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Synergistic Density Functional Theory and Molecular Dynamics Approach to Elucidate PNIPAM–Water Interaction Mechanisms

This study employs Density Functional Theory (DFT) and Molecular Dynamics (MD) simulations to investigate interactions between water molecules and Poly(N-isopropylacrylamide) (PNIPAM). DFT reveals preferential water binding sites, with enhanced binding energy observed in the linker zone. Quantum Theory of Atoms in Molecules (QTAIM) and electron localization function (ELF) analyses highlight the roles of hydrogen bonding and steric hindrance. MD simulations unveil temperature-dependent hydration dynamics, with structural transitions marked by changes in the radius of gyration (Rg) and the radial distribution function (RDF), aligning with DFT findings. Our work goes beyond prior studies by combining a DFT, QTAIM and MD simulations approach across different PNIPAM monomer-to-30mer structures. It introduces a systematic quantification of pseudo-saturation thresholds and explores water clustering dynamics with structural specificity, which have not been previously reported in the literature. These novel insights establish a more complete molecular-level picture of PNIPAM hydration behavior and temperature responsiveness, emphasizing the importance of amide hydrogen and carbonyl oxygen sites in hydrogen bonding, which weakens above the lower critical solution temperature (LCST), resulting in increased hydrophobicity and paving the way for understanding water sorption mechanisms, offering guidance for future applications such as dehumidification and atmospheric water harvesting.

08 HYDROGEN↗
DOE OSTI2026

A Comparison of Three Neodymium Atomic Data Sets for Kilonova Modeling

We examine the impact of input neodymium (Nd) atomic data on the light curves and spectra of kilonovae (KNe), probing the sensitivity of kilonova observables to the atomic physics of this important lanthanide element. We use the SuperNu Monte Carlo radiative transfer code, simulating a simple semianalytic 1D kilonova (KN) with a pure Nd atmosphere, fixing the radiative transfer method while using input atomic data generated by three different codes: the LANL suite of atomic physics codes, HULLAC, and Autostructure. We see that the choice of atomic data significantly shapes the resulting light curves and spectra. Peak bolometric luminosities differ by a ratio of nearly 1.5 between HULLAC/Autostructure and LANL data sets. Moreover, we observe significant near- to mid-IR differences in the structure of the spectra. We specifically attribute these differences to the choice of atomic data for neutral Nd I. Many of the results here have been adapted from a presentation at “Radiative Transfer and Atomic Physics of Kilonovae” in Stockholm, 2023. We additionally present a LANL data set with energies calibrated to available values in the NIST Atomic Spectra Database, and demonstrate that this calibration also significantly affects IR spectral structure at late time. The substantial differences in KN observables that arise from tuning the atomic data of just one lanthanide element highlight the special attention that must be paid to atomic physics uncertainties when modeling KNe, from AT2017gfo to beyond.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1977

Theory of inelastic ion-atom scattering at low and intermediate energies

Ab initio calculations are presented of inelastic energy loss and ionization phenomena associated with Ar(+)-Ar collisions at small distances of closest approach and for laboratory collision energies ranging from several keV to several hundred keV. Outer-shell excitations are handled statistically; inner-shell excitations are calculated from the viewpoint of quasidiabatic molecular orbital promotion. Auger electron yield, average state of ionization, and average inelastic energy loss are calculated per collision as a function of distance of closest approach of the collision partners for several laboratory collision energies. Average charge-state probabilities per collision partner are calculated as a function of the average inelastic energy loss per atom. It is shown that the structure in the data is due to the underlying structure in the inner-shell independent-electron quasimolecular promotion probabilities.

Schmid, G. B.↗
NASA NTRS1977

Quantum mechanical theory of a structured atom-diatom collision system - A + BC/1-Sigma/

The problem of a 2-p state atom colliding with a singlet sigma state diatom, which involves multiple potential surfaces, is investigated. Within a diabatic representation for the electronic degrees of freedom (plus spin-orbit interaction), coupled scattering equations are derived in both space-fixed and body-fixed coordinate systems. Coefficients, analogous to Percival-Seaton coefficients, are obtained. Approximations to the exact equations, including angular momenta decoupling approximations, are discussed for both the space-fixed and body-fixed formalisms.

Devries, P. L.↗
NASA NTRS1991

The O VII soft X-ray spectrum and its application to hot plasmas in astrophysics

The paper presents a revised theory and atomic model for the line intensities emitted by O VII, taking into account all of the processes responsible for the emission. This is used to provide a revision of the density measurements made for solar active regions and during flares, as well as an attempt to understand the spectrum of the Puppis A supernova remnant. In order to explain the strange intensity ratios observed from Puppis A, previous authors have proposed an interpretation based upon a high-temperature thermal plasma in a nonequilibrium ionization state. An alternative model is presented here, based upon the assumed presence of a proportion of fast, nonthermal electrons imbedded in an otherwise thermal plasma at a temperature below 10 to the 6th K. This can adequately explain the observations without the necessity of invoking departures from the ionization balance.

Gabriel, A. H.↗
NASA NTRS1993

Space radiation health research, 1991-1992

The present volume is a collection of 227 abstracts of radiation research sponsored by the NASA Space Radiation Health Program for the period 1991-1992. Each abstract has been categorized within one of three discipline areas: Physics, Biology and Risk Assessment. Topic areas within each discipline have been assigned as follows: Physics - Atomic Physics, Theory, Cosmic Ray and Astrophysics, Experimental, Environments and Environmental Models, Solar Activity and Prediction, Experiments, Radiation Transport and Shielding, Theory and Model Development, Experimental Studies, and Instrumentation. Biology - Biology, Molecular Biology, Cellular Radiation Biology, Transformation, Mutation, Lethality, Survival, DNA Damage and Repair, Tissue, Organs, and Organisms, In Vivo/In Vitro Systems, Carcinogenesis and Life Shortening, Cataractogenesis, Genetics/Developmental, Radioprotectants, Plants, and Other Effects. Risk Assessment - Risk Assessment, Radiation Health and Epidemiology, Space Flight Radiation Health Physics, Inter- and Intraspecies Extrapolation and Radiation Limits and Standards. Section I contains refereed journals; Section II contains reports/meetings. Keywords and author indices are provided. A collection of abstracts spanning the period 1986-1990 was previously issued as NASA Technical Memorandum 4270.

Jablin, M. H.↗
NASA NTRS2003

Positron Physics

I will give a review of the history of low-energy positron physics, experimental and theoretical, concentrating on the type of work pioneered by John Humberston and the positronics group at University College. This subject became a legitimate subfield of atomic physics under the enthusiastic direction of the late Sir Harrie Massey, and it attracted a diverse following throughout the world. At first purely theoretical, the subject has now expanded to include high brightness beams of low-energy positrons, positronium beams, and, lately, experiments involving anti-hydrogen atoms. The theory requires a certain type of persistence in its practitioners, as well as an eagerness to try new mathematical and numerical techniques. I will conclude with a short summary of some of the most interesting recent advances.

Drachman, Richard J.↗
DOE OSTI2020

Phase Transformations among TiO2 Polymorphs

Polymorphs widely exist in nature and synthetic systems and are well known to determine material properties. Understanding phase transformation mechanisms among polymorphs enables the design of structures and tuning of phases to tailor material properties. However, current understanding is limited due to the lack of direct observations that track the processes and the structural evolution is not known at atomic scale. Here, integrating (semi) in situ transmission electron microscopy and density functional theory, we report atomic structural evolutions of phase transformation from anatase (A) to rutile (R), brookite (B), R-phase, and TiO. Besides the consistent paths with previous reports, we discover several unreported paths, including a [001] direction and (020) plane of anatase to [100]A and (011)R of rutile, respectively, ( , ) and , . Density functional theory analysis elucidates atomic structural evolution during the processes and over 16% of Ti-O bonds break and reform during the processes with energy barriers of ~0.7-1.0 eV per TiO2 formula unit. Under electron-beam irradiation, anatase particles transform into TiO2-R phase or TiO at high or room temperature, respectively. We also reveal the anisotropic nature of electron-beam effect, which is seldom discussed: dependence of crystallographic orientation with respect to electron-beam irradiation direction. Understanding the atomic structural evolution sheds light on interpreting and controlling TiO2 polymorphs and interface structures for various applications. The revealed electron-beam effects in our work provide guidance for in situ transmission electron microscopy studies.

Song, Miao↗
DOE OSTI2022

Activated relaxation in supercooled monodisperse atomic and polymeric WCA fluids: Simulation and ECNLE theory

Here, we combine simulation and Elastically Collective Nonlinear Langevin Equation (ECNLE) theory to study the activated relaxation in monodisperse atomic and polymeric Weeks–Chandler–Andersen (WCA) liquids over a wide range of temperatures and densities in the supercooled regime under isochoric conditions. By employing novel crystal-avoiding simulations, metastable equilibrium dynamics is probed in the absence of complications associated with size polydispersity. Based on a highly accurate structural input from integral equation theory, ECNLE theory is found to describe well the simulated density and temperature dependences of the alpha relaxation time of atomic fluids using a single system-specific parameter, a c , that reflects the nonuniversal relative importance of local cage and collective elastic barriers. For polymer fluids, the explicit dynamical effect of local chain connectivity is modeled at the fundamental dynamic free energy trajectory level based on a different parameter, N c , that quantifies the degree of intramolecular correlation of bonded segment activated barrier hopping. For the flexible chain model studied, a physically intuitive value of N c ≈ 2 results in good agreement between simulation and theory. A direct comparison between atomic and polymeric systems reveals that chain connectivity can speed up activated segmental relaxation due to weakening of equilibrium packing correlations but can slow down relaxation due to local bonding constraints. The empirical thermodynamic scaling idea for the alpha time is found to work well at high densities or temperatures but fails when both density and temperature are low. The rich and subtle behaviors revealed from simulation for atomic and polymeric WCA fluids are all well captured by ECNLE theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Excited states in warm and hot dense matter

Accurate modeling of warm and hot dense matter is challenging in part due to the multitude of excited states that must be considered. Here, we present a variational framework that models these excited states. In this framework an excited state is defined by a set of effective one-electron occupation factors, and the corresponding energy is defined by the effective one-body energy with an exchange and correlation term. Here, the variational framework is applied to an atom-in-plasma model (a generalization of the so-called average atom model). Comparisons with a density functional theory based average atom model generally reveal good agreement in the calculated pressure, but our model also gives access to the excitation energies and charge state distributions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1961

Effect of Static Strains on Diffusion

A theory is developed that gives the diffusion coefficient in strained systems as an exponential function of the strain. This theory starts with the statistical theory of the atomic jump frequency as developed by Vineyard. The parameter determining the effect of strain on diffusion is related to the changes in the inter-atomic forces with strain. Comparison of the theory with published experimental results for the effect of pressure on diffusion shows that the experiments agree with the form of the theoretical equation in all cases within experimental error.

Girifalco, L. A.↗