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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
NASA NTRS2004

Modified Coulomb-Dipole Theory for 2e Photoionization

In the light of recent experiment on 2e photoionization of Li near threshold, we have considered a modification of the Coulomb-dipole theory, retaining the basic assumption that the threshold is dominated by asymmetric events in phase space [implies r(sub 1), k(sub 1)) greater than or equal to 2(r(sub 2), k(sub )]. In this region [in a collinear model, 2/r(sub 12) approached + 2/(r(sub 1)+r(sub 2)] the interaction reduces to V(rIsub 1) is greater than or equal to 2r(sub 2) is identically equal to [(-Z/r(sub 2)-(A-1)/r(sub 1)] + [(-2r(sub 2)/r(sub 1 exp 2)] is identically equal to V(sub c)+[V(sub d)]. For two electron emission Z = 2, thus both electrons see a Coulomb potential (V(sub c)) asymptotically, albeit each seeing a different charge. The residual potential (V(sub d)) is dipole in character. Writing the total psi = psi (sub c) + psi(sub d) = delta psi, and noting that. (T+V(sub c)-E)psy(sub c) = 0 and (T+V(sub c))psi(sub d) = 0 can be solved exactly, we find, substituting psi into the complete Schrod. Eq., that delta psi = -(H-E)(exp -1)(V(sub d) psi(sub 0)+V(sub c psi (sub 1). Using the fact that the absolute value of V(sub c) is much more than the absolute value of V(sub d) in almost all of configuration space, we can replace H by H(sub 0) in 9H-E)(exp -1) to obtain an improved approximation psi (improved) = psi(sub c) + psi(sub d) -(H(sub 0)-E)(exp -1) (V(sub c) psi (sub 0) + V(sub c) psi(sub 1). Here's the Green's function (H(sub 0)-E)(exp -1), can be exhibited explicitly, but the last term in psi (improved) is small, compared to the first two terms. Inserting them into the transition matrix element, which one handles in the usual way, we obtain in the limit E approaches 0, the threshold law: Q(E) alpha E + M(E)E(exp 5/4) + higher order (Eq. 1a). The modulation function, M(E), is a well-defined (but very non-trivial integral, but it is expected to be well approximated by a sinusoidal function containing a dipole phase term (M(E) = c sin[alpha log (E) + micron] (Eq. 1b). Experimental results show definite modulations, and are well fitted by Eqs (1).

Source record↗
NASA NTRS2007

Doubly Excited Resonances in the Positronium Negative Ion

The recent theoretical studies on the doubly excited states of the Ps' ion are described. The results obtained by using the method of complex coordinate rotation show that the three-lepton system behaves very much like an XYX tri-atomic molecule. Furthermore, the recent investigation on the positronium negative ion embedded in Debye plasma environments is discussed. The problem is modeled by the use of a screened Coulomb potential to represent the interaction between the charge particles.

Ho, Y.K.↗
NASA NTRS2010

Charge-Spot Model for Electrostatic Forces in Simulation of Fine Particulates

The charge-spot technique for modeling the static electric forces acting between charged fine particles entails treating electric charges on individual particles as small sets of discrete point charges, located near their surfaces. This is in contrast to existing models, which assume a single charge per particle. The charge-spot technique more accurately describes the forces, torques, and moments that act on triboelectrically charged particles, especially image-charge forces acting near conducting surfaces. The discrete element method (DEM) simulation uses a truncation range to limit the number of near-neighbor charge spots via a shifted and truncated potential Coulomb interaction. The model can be readily adapted to account for induced dipoles in uncharged particles (and thus dielectrophoretic forces) by allowing two charge spots of opposite signs to be created in response to an external electric field. To account for virtual overlap during contacts, the model can be set to automatically scale down the effective charge in proportion to the amount of virtual overlap of the charge spots. This can be accomplished by mimicking the behavior of two real overlapping spherical charge clouds, or with other approximate forms. The charge-spot method much more closely resembles real non-uniform surface charge distributions that result from tribocharging than simpler approaches, which just assign a single total charge to a particle. With the charge-spot model, a single particle may have a zero net charge, but still have both positive and negative charge spots, which could produce substantial forces on the particle when it is close to other charges, when it is in an external electric field, or when near a conducting surface. Since the charge-spot model can contain any number of charges per particle, can be used with only one or two charge spots per particle for simulating charging from solar wind bombardment, or with several charge spots for simulating triboelectric charging. Adhesive image-charge forces acting on charged particles touching conducting surfaces can be up to 50 times stronger if the charge is located in discrete spots on the particle surface instead of being distributed uniformly over the surface of the particle, as is assumed by most other models. Besides being useful in modeling particulates in space and distant objects, this modeling technique is useful for electrophotography (used in copiers) and in simulating the effects of static charge in the pulmonary delivery of fine dry powders.

Walton, Otis R.↗
NASA NTRSDate not supplied

Implementation of Charged Particle Behavior in Discrete Element Method (DEM) Simulations

Lunar landers will agitate the surface of the Moon with an exhaust plume during descent which will, due to the particulate nature of the lunar regolith, loosen and eject grains from the surface. This ejection is not only coupled with the charged plume gas, but also results in significant particle-particle interactions. Settling of these grains after plume effects have subsided takes much longer than expected in a ballistic trajectory. The prevailing hypothesis attributes this behavior to the accumulated charge on the particles. We are thus developing a discrete element method (DEM) approach to explore these charged particle interactions on the lunar surface. The Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) Improved for General Granular and Granular Heat Transfer Simulations (LIGGGHTS) software package provides a DEM modeling framework for granular interactions. It includes many complexities such as non-spherical particle shapes, cohesion and frictional forces, and heat transfer, but has no provision for inter-particle electrostatic forces and charge transfer that are important to examine in the lunar environment. In this work, a standard Coulomb potential and a Yukawa potential are integrated into the LIGGGHTS framework to provide a basis for particle-particle electrostatic interactions, as well as a gravitational potential to enable inter-grain gravitational interactions. A preliminary approach to charge transfer between grains incorporating properties such as work function and electrical conductivity to the library of available material characteristics will be presented. Several scenarios have been simulated that include charged particle interactions within a diffuse granular gas, settling of charged grains into a regolith bed, sliding of granular material along an incline, and vibration of settled grains to produce a behavior similar to fluidization. There are numerous challenges to incorporate realistic interactions between complex lunar particles. Currently, grains are modeled to behave as if the entirety of the charge acts at the center of mass, such as conductors with spherical symmetry and insulators with homogeneously distributed charge. We are developing improvements that will include the use of non-spherical particle geometries, as well as reasonable approximations of insulating/dielectric materials that have non-uniform charge distributions. The cases simulated thus far will be examined in a relevant environment within a vacuum chamber to validate the simulations. These simulations will be bounded by experiments utilizing high-speed camera observations of the motion for validation. The grains in the experiment will exchange charge during their motion and this can be quantified by collection within a charge measurement device such as a Faraday cup. Such a device may be modeled within the software by defining an integration region and computing the contained charge as a function of simulation time, allowing for side-by-side comparison of simulated and measured bulk charging results. Any differences will be reconciled by updating the mathematical mechanisms described within the simulation suite. Successfully combining results from experiments within a relevant environment into the LIGGGHTS framework will improve modeling of the charged grain dynamics experienced on the Moon to provide insights into dust behavior for future lunar exploration missions.

Electrostatics↗
NASA NTRS1989

Analytically reduced form for the class of integrals containing multicenter products of 1s hydrogenic orbitals, Coulomb or Yukawa potentials, and plane waves

The class of integrals containing the product of N 1s hydrogenic orbitals and M Coulomb or Yukawa potentials with m plane waves is investigated analytically. The results obtained by Straton (1989) are extended and generalized. It is shown that the dimensionality of the entire class can be reduced from 3m to M+N-1.

Straton, Jack C.↗
NASA NTRS1989

Fourier transform of the multicenter product of 1s hydrogenic orbitals and Coulomb or Yukawa potentials and the analytically reduced form for subsequent integrals that include plane waves

The Fourier transform of the multicenter product of N 1s hydrogenic orbitals and M Coulomb or Yukawa potentials is given as an (M+N-1)-dimensional Feynman integral with external momenta and shifted coordinates. This is accomplished through the introduction of an integral transformation, in addition to the standard Feynman transformation for the denominators of the momentum representation of the terms in the product, which moves the resulting denominator into an exponential. This allows the angular dependence of the denominator to be combined with the angular dependence in the plane waves.

Straton, Jack C.↗
NASA NTRS1969

H-H interaction potentials.

Direct Coulomb interaction matrix elements between hydrogen atoms in ground states calculated, presenting interaction potential

Flannery, M. R.↗
DOE OSTI2026

Quantifying Outer- and Inner-Coordination Sphere Effects Using Uranium Redox Chemistry in Molten Salt Solutions

Defining the relative influence of intramolecular and intermolecular forces is a fundamental problem in chemistry that is difficult to quantify. To address this challenge, we developed a method to evaluate the relative impact of direct chemical bonding in the inner-coordination sphere vs effects from cations in the outer-coordination sphere by comparative analysis of uranium redox reactivity in various molten salts. We observed that outer-coordination sphere cations (M 1+ ) and inner-coordination sphere anions (X 1– ) both affected uranium redox reactivity, with more polarizing M 1+ and larger X 1– favoring uranium in low oxidation states. Changing M 1+ (Li, Na, K) shifted the U IV + e 1– ⇌ U III (U IV/III ) and U III + 3e 1– → U 0 metal potentials by +330 and +240 mV, respectively. Changing X 1– (Cl, Br, I) caused larger shifts of +440 mV for the U IV/III redox potential and +1060 mV for the U 0 metal deposition potential. Using Coulomb’s Law, we correlated these potentials with electrostatic interactions between UIII and the molten salt. This model provided a facile way of predicting redox chemistry within molten salts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

Solution of two-body relativistic bound state equations with confining plus Coulomb interactions

Studies of meson spectroscopy have often employed a nonrelativistic Coulomb plus Linear Confining potential in position space. However, because the quarks in mesons move at an appreciable fraction of the speed of light, it is necessary to use a relativistic treatment of the bound state problem. Such a treatment is most easily carried out in momentum space. However, the position space Linear and Coulomb potentials lead to singular kernels in momentum space. Using a subtraction procedure we show how to remove these singularities exactly and thereby solve the Schroedinger equation in momentum space for all partial waves. Furthermore, we generalize the Linear and Coulomb potentials to relativistic kernels in four dimensional momentum space. Again we use a subtraction procedure to remove the relativistic singularities exactly for all partial waves. This enables us to solve three dimensional reductions of the Bethe-Salpeter equation. We solve six such equations for Coulomb plus Confining interactions for all partial waves.

Maung, Khin Maung↗
NASA NTRS1985

Anomalous abundances of solar energetic particles and coronal gas: Coulomb effects and First Ionization Potential (FIP) ordering

The first ionization potential (FIP) ordering of elemental abundances in solar energetic particles and in the corona which can both be explained Coulomb effects is discussed. Solar energetic particles (SEP) and coronal gas have anomalous abundances relative to the photosphere. The anomalies are similar in both cases: which led to the conclusion that SEP acceleration is not selective, but merely preserves the source abundances. It is argued that SEP acceleration can be selective, because identical selectivity operates to determine the coronal abundances. The abundance anomalies are ordered by first ionization potential (FIP).

Mullan, D. J.↗
NASA NTRS1981

Alternative formulations of magnetospheric plasma electrodynamics

The fundamental equations of magnetospheric plasma electrodynamics are considered from a theoretical standpoint that stresses the basic equivalence of various seemingly different formal representations. The mathematical properties of vector fields are reviewed, and their implications in electrodynamics are studied. The irrotational and solenoidal parts of the electric field are associated with two physically distinct types of sources. Relativistic covariance and gauge invariance in electromagnetic theory are reviewed and discussed in the context of an approach in which the mathematical properties of vector fields are taken as primary concepts. Special attention is given to the use and interpretation of the Coulomb gauge potential functions. This choice of gauge is sometimes regarded with undue suspicion, possibly because of a certain paradox concerning causality. The paradox is discussed and resolved. Useful properties of the Coulomb gauge are identified. These need not be limited to the case of slow time variations and can extend beyond the limits of validity of ideal MHD theory.

Cragin, B. L.↗
NASA NTRS1983

Ground state energy of electrons in a static point-ion lattice

The ground state energy of a neutral collection of protons and electrons was investigated under the assumption that in the ground state configuration, static protons occupy the sites of a rigid Bravais lattice. The Wigner-Seitz method was used in conjunction with three postulated potentials: bare Coulomb, Thomas-Fermi screening, and screening by a uniform bare background charge. Within these approximations, the exact band-minimum energy and wave functions are derived. For each of the three potentials, the approximate minimum ground state energy per proton (relative to isolated electrons and protons) is, respectively, -1.078 Ry, -1.038 Ry, and -1.052 Ry. These three minima all fall at a density of about 0.60 gm/cu cm, which is thus an approximate lower bound on the density of metallic hydrogen at its transition pressure.

Styer, D. F.↗
DOE OSTI2024

Simulating Crystallization in a Colloidal System Using State Predictive Information Bottleneck Based Enhanced Sampling

Here, we investigate crystal nucleation in supersaturated colloid suspensions using enhanced molecular dynamics simulations augmented with machine learning techniques. The simulations reveal that crystallization in the model colloidal system studied here, with particles interacting through a repulsive screened Coulomb Yukawa potential, proceeds from vapor to dense liquid droplet to crystalline phases across multiple high barriers. Employing a one-dimensional reaction coordinate derived from the State Predictive Information Bottleneck framework, our simulations capture back-and-forth phase transitions across multiple barriers effectively in biased metadynamics simulations. We obtain relative free energy differences between different phases and also quantify the roles of different molecular level features in driving the phase changes.

Chemistry↗