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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 OSTI2025

Numerical simulations of three-dimensional ion crystal dynamics in a Penning trap using the fast multipole method

We simulate the dynamics, including laser cooling, of three-dimensional (3-D) ion crystals confined in a Penning trap using a newly developed molecular dynamics-like code. The numerical integration of the ions’ equations of motion is accelerated using the fast multipole method to calculate the Coulomb interaction between ions, which allows us to efficiently study large ion crystals with thousands of ions. In particular, we show that the simulation time scales linearly with ion number, rather than with the square of the ion number. By treating the ions’ absorption of photons as a Poisson process, we simulate individual photon scattering events to study laser cooling of 3-D ellipsoidal ion crystals. Initial simulations suggest that these crystals can be efficiently cooled to ultracold temperatures, aided by the mixing of the easily cooled axial motional modes with the low frequency planar modes. In our simulations of a spherical crystal of 1000 ions, the planar kinetic energy is cooled to several millikelvin in a few milliseconds while the axial kinetic energy and total potential energy are cooled even further. This suggests that 3-D ion crystals could be well suited as platforms for future quantum science experiments.

Zaris, John (ORCID:0009000196476323)↗
DOE OSTI2015

The Differential Algebra Based Multiple Level Fast Multipole Algorithm for 3D Space Charge Field Calculation and Photoemission Simulation

Coulomb interaction between charged particles inside a bunch is one of the most importance collective effects in beam dynamics, becoming even more significant as the energy of the particle beam is lowered to accommodate analytical and low-Z material imaging purposes such as in the time resolved Ultrafast Electron Microscope (UEM) development currently underway at Michigan State University. In addition, space charge effects are the key limiting factor in the development of ultrafast atomic resolution electron imaging and diffraction technologies and are also correlated with an irreversible growth in rms beam emittance due to fluctuating components of the nonlinear electron dynamics. In the short pulse regime used in the UEM, space charge effects also lead to virtual cathode formation in which the negative charge of the electrons emitted at earlier times, combined with the attractive surface field, hinders further emission of particles and causes a degradation of the pulse properties. Space charge and virtual cathode effects and their remediation are core issues for the development of the next generation of high-brightness UEMs. Since the analytical models are only applicable for special cases, numerical simulations, in addition to experiments, are usually necessary to accurately understand the space charge effect. In this paper we will introduce a grid-free differential algebra based multiple level fast multipole algorithm, which calculates the 3D space charge field for n charged particles in arbitrary distribution with an efficiency of O(n), and the implementation of the algorithm to a simulation code for space charge dominated photoemission processes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Condensed Phase Water Molecular Multipole Moments from Deep Neural Network Models Trained on Ab Initio Simulation Data

Ionic solvation phenomena in liquids involve intense interactions in the inner solvation shell. For interactions beyond the first shell, the ion–solvent interaction energies result from the sum of many smaller-magnitude contributions that can still include polarization effects. Deep neural network (DNN) methods have recently found wide application in developing efficient molecular models that maintain near-quantum accuracy. In this work, we extend the DeePMD-kit code to produce accurate molecular multipole moments in the bulk and near interfaces. The new method is validated by comparing the DNN moments with those generated by ab initio simulations. The moments are used to compute the electrostatic potential at the center of a molecular-sized hydrophobic cavity in water. The results show that the fields produced by the DNN models are in quantitative agreement with the AIMD-derived values. These efficient methods will open the door to more accurate solvation models for large solutes such as proteins.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Nuclear photonics at ultra-high counting rates and higher multipole excitations

Next-generation {gamma} beams from laser Compton-backscattering facilities like ELI-NP (Bucharest)] or MEGa-Ray (Livermore) will drastically exceed the photon flux presently available at existing facilities, reaching or even exceeding 10{sup 13}{gamma}/sec. The beam structure as presently foreseen for MEGa-Ray and ELI-NP builds upon a structure of macro-pulses ({approx}120 Hz) for the electron beam, accelerated with X-band technology at 11.5 GHz, resulting in a micro structure of 87 ps distance between the electron pulses acting as mirrors for a counterpropagating intense laser. In total each 8.3 ms a {gamma} pulse series with a duration of about 100 ns will impinge on the target, resulting in an instantaneous photon flux of about 10{sup 18}{gamma}/s, thus introducing major challenges in view of pile-up. Novel {gamma} optics will be applied to monochromatize the {gamma} beam to ultimately {Delta}E/E{approx}10{sup -6}. Thus level-selective spectroscopy of higher multipole excitations will become accessible with good contrast for the first time. Fast responding {gamma} detectors, e.g. based on advanced scintillator technology (e.g. LaBr{sub 3}(Ce)) allow for measurements with count rates as high as 10{sup 6}-10{sup 7}{gamma}/s without significant drop of performance. Data handling adapted to the beam conditions could be performed by fast digitizing electronics, able to sample data traces during the micro-pulse duration, while the subsequent macro-pulse gap of ca. 8 ms leaves ample time for data readout. A ball of LaBr{sub 3} detectors with digital readout appears to best suited for this novel type of nuclear photonics at ultra-high counting rates.

43 PARTICLE ACCELERATORS↗
DOE OSTI2014

Dispersion potential between three-bodies with arbitrary electric multipole polarizabilities: Molecular QED theory

Molecular quantum electrodynamics is used to obtain an expression for the retarded dispersion energy shift between three arbitrarily electrically polarizable atoms or molecules. A generalized Craig-Power Hamiltonian that depends quadratically on the electric displacement field is employed together with third-order diagrammatic perturbation theory. This approach simplifies the calculation relative to the use of the usual multipolar coupling Hamiltonian that is linear in the displacement field. Specific higher multipole non-additive contributions are then extracted. These include dipole-dipole-quadrupole, dipole-quadrupole-quadrupole, and dipole-dipole-octupole potentials valid for oriented and isotropic species with arbitrary separation distances between particles, extending recent work in which these energy shifts were given for equilateral triangle and collinear geometries. Near-zone limiting forms are found to agree with earlier works in which static inter-particle couplings were used.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion

We estimate polarizabilities of atoms in molecules without electron density, using a Voronoi tesselation approach instead of conventional density partitioning schemes. The resulting atomic dispersion coefficients are calculated, as well as many-body dispersion effects on intermolecular potential energies. We also estimate contributions from multipole electrostatics and compare them to dispersion. We assess the performance of the resulting intermolecular interaction model from dispersion and electrostatics for more than 1300 neutral and charged, small organic molecular dimers. Applications to water clusters, the benzene crystal, the anti-cancer drug ellipticine—intercalated between two Watson-Crick DNA base pairs, as well as six macro-molecular host-guest complexes highlight the potential of this method and help to identify points of future improvement. The mean absolute error made by the combination of static electrostatics with many-body dispersion reduces at larger distances, while it plateaus for two-body dispersion, in conflict with the common assumption that the simple 1/R{sup 6} correction will yield proper dissociative tails. Overall, the method achieves an accuracy well within conventional molecular force fields while exhibiting a simple parametrization protocol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Multipole plasmon excitations of C{sub 60} dimers

We study the multipole plasmon mode frequencies of a pair of C{sub 60} molecules by means of the linearized hydrodynamic theory for electronic excitations on the each C{sub 60} surface. We apply the two-center spherical coordinate system for mathematical convenience and find an explicit form of the surface plasmon energies. Numerical result shows when approaching the two C{sub 60} molecules, the coupling between the bare plasmon modes leads to the appearance of additional modes having energies that are different from those of the isolated C{sub 60} molecules.

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

Utilizing fast multipole expansions for efficient and accurate quantum-classical molecular dynamics simulations

Recently, a novel approach to hybrid quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations has been suggested [Schwörer et al., J. Chem. Phys. 138, 244103 (2013)]. Here, the forces acting on the atoms are calculated by grid-based density functional theory (DFT) for a solute molecule and by a polarizable molecular mechanics (PMM) force field for a large solvent environment composed of several 10{sup 3}-10{sup 5} molecules as negative gradients of a DFT/PMM hybrid Hamiltonian. The electrostatic interactions are efficiently described by a hierarchical fast multipole method (FMM). Adopting recent progress of this FMM technique [Lorenzen et al., J. Chem. Theory Comput. 10, 3244 (2014)], which particularly entails a strictly linear scaling of the computational effort with the system size, and adapting this revised FMM approach to the computation of the interactions between the DFT and PMM fragments of a simulation system, here, we show how one can further enhance the efficiency and accuracy of such DFT/PMM-MD simulations. The resulting gain of total performance, as measured for alanine dipeptide (DFT) embedded in water (PMM) by the product of the gains in efficiency and accuracy, amounts to about one order of magnitude. We also demonstrate that the jointly parallelized implementation of the DFT and PMM-MD parts of the computation enables the efficient use of high-performance computing systems. The associated software is available online.

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

Influence of the multipole order of the source on the decay of an inertial wave beam in a rotating fluid

We analyze theoretically and experimentally the far-field viscous decay of a two-dimensional inertial wave beam emitted by a harmonic line source in a rotating fluid. By identifying the relevant conserved quantities along the wave beam, we show how the beam structure and decay exponent are governed by the multipole order of the source. Two wavemakers are considered experimentally, a pulsating and an oscillating cylinder, aiming to produce a monopole and a dipole source, respectively. The relevant conserved quantity which discriminates between these two sources is the instantaneous flow rate along the wave beam, which is non-zero for the monopole and zero for the dipole. For each source, the beam structure and decay exponent, measured using particle image velocimetry, are in good agreement with the predictions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

United polarizable multipole water model for molecular mechanics simulation

We report the development of a united AMOEBA (uAMOEBA) polarizable water model, which is computationally 3–5 times more efficient than the three-site AMOEBA03 model in molecular dynamics simulations while providing comparable accuracy for gas-phase and liquid properties. In this coarse-grained polarizable water model, both electrostatic (permanent and induced) and van der Waals representations have been reduced to a single site located at the oxygen atom. The permanent charge distribution is described via the molecular dipole and quadrupole moments and the many-body polarization via an isotropic molecular polarizability, all located at the oxygen center. Similarly, a single van der Waals interaction site is used for each water molecule. Hydrogen atoms are retained only for the purpose of defining local frames for the molecular multipole moments and intramolecular vibrational modes. The parameters have been derived based on a combination of ab initio quantum mechanical and experimental data set containing gas-phase cluster structures and energies, and liquid thermodynamic properties. For validation, additional properties including dimer interaction energy, liquid structures, self-diffusion coefficient, and shear viscosity have been evaluated. The results demonstrate good transferability from the gas to the liquid phase over a wide range of temperatures, and from nonpolar to polar environments, due to the presence of molecular polarizability. The water coordination, hydrogen-bonding structure, and dynamic properties given by uAMOEBA are similar to those derived from the all-atom AMOEBA03 model and experiments. Thus, the current model is an accurate and efficient alternative for modeling water.

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

Generalized and efficient algorithm for computing multipole energies and gradients based on Cartesian tensors

Accurate representation of intermolecular forces has been the central task of classical atomic simulations, known as molecular mechanics. Recent advancements in molecular mechanics models have put forward the explicit representation of permanent and/or induced electric multipole (EMP) moments. The formulas developed so far to calculate EMP interactions tend to have complicated expressions, especially in Cartesian coordinates, which can only be applied to a specific kernel potential function. For example, one needs to develop a new formula each time a new kernel function is encountered. The complication of these formalisms arises from an intriguing and yet obscured mathematical relation between the kernel functions and the gradient operators. Here, I uncover this relation via rigorous derivation and find that the formula to calculate EMP interactions is basically invariant to the potential kernel functions as long as they are of the form f(r), i.e., any Green’s function that depends on inter-particle distance. I provide an algorithm for efficient evaluation of EMP interaction energies, forces, and torques for any kernel f(r) up to any arbitrary rank of EMP moments in Cartesian coordinates. The working equations of this algorithm are essentially the same for any kernel f(r). Recently, a few recursive algorithms were proposed to calculate EMP interactions. Depending on the kernel functions, the algorithm here is about 4–16 times faster than these algorithms in terms of the required number of floating point operations and is much more memory efficient. I show that it is even faster than a theoretically ideal recursion scheme, i.e., one that requires 1 floating point multiplication and 1 addition per recursion step. This algorithm has a compact vector-based expression that is optimal for computer programming. The Cartesian nature of this algorithm makes it fit easily into modern molecular simulation packages as compared with spherical coordinate-based algorithms. A software library based on this algorithm has been implemented in C++11 and has been released.

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

Multipole electrodynamic ion trap geometries for microparticle confinement under standard ambient temperature and pressure conditions

Trapping of microparticles and aerosols is of great interest for physics and chemistry. We report microparticle trapping in case of multipole linear Paul trap geometries, operating under standard ambient temperature and pressure conditions. An 8- and 12-electrode linear trap geometries have been designed and tested with an aim to achieve trapping for larger number of particles and to study microparticle dynamical stability in electrodynamic fields. We report emergence of planar and volume ordered structures of microparticles, depending on the a.c. trapping frequency and particle specific charge ratio. The electric potential within the trap is mapped using the electrolytic tank method. Particle dynamics is simulated using a stochastic Langevin equation. We emphasize extended regions of stable trapping with respect to quadrupole traps, as well as good agreement between experiment and numerical simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

An O ( N ) and parallel approach to integral problems by a kernel-independent fast multipole method: Application to polarization and magnetization of interacting particles

Large classes of materials systems in physics and engineering are governed by magnetic and electrostatic interactions. Continuum or mesoscale descriptions of such systems can be cast in terms of integral equations, whose direct computational evaluation requires O ( N 2 ) operations, where N is the number of unknowns. Such a scaling, which arises from the many-body nature of the relevant Green's function, has precluded wide-spread adoption of integral methods for solution of large-scale scientific and engineering problems. In this work, a parallel computational approach is presented that relies on using scalable open source libraries and utilizes a kernel-independent Fast Multipole Method (FMM) to evaluate the integrals in O ( N ) operations, with O ( N ) memory cost, thereby substantially improving the scalability and efficiency of computational integral methods. We demonstrate the accuracy, efficiency, and scalability of our approach in the context of two examples. In the first, we solve a boundary value problem for a ferroelectric/ferromagnetic volume in free space. In the second, we solve an electrostatic problem involving polarizable dielectric bodies in an unbounded dielectric medium. Lastly, the results from these test cases show that our proposed parallel approach, which is built on a kernel-independent FMM, can enable highly efficient and accurate simulations and allow for considerable flexibility in a broad range of applications.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Fast multipole method using Cartesian tensor in beam dynamic simulation

Here, the fast multipole method (FMM) using traceless totally symmetric Cartesian tensor to calculate the Coulomb interaction between charged particles will be presented. The Cartesian tensor-based FMM can be generalized to treat other non-oscillating interactions with the help of the differential algebra or the truncated power series algebra. Issues on implementation of the FMM in beam dynamic simulations are also discussed.

43 PARTICLE ACCELERATORS↗
DOE OSTI2013

Analysis of optical properties of planar metamaterials by calculating multipole moments of their constituent meta-atoms

On the basis of calculations of multipole moments of meta-atoms forming a planar metamaterial, a new method is proposed for the quantitative determination of its optical and polarisation properties. The efficiency of the method is demonstrated by the example of a planar metamaterial consisting of H-shaped nanoparticles. (metamaterials)

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Out-of-equilibrium interactions and collective locomotion of colloidal spheres with squirming of nematoelastic multipoles

Many living and artificial systems show similar emergent behavior and collective motions on different scales, starting from swarms of bacteria to synthetic active particles, herds of mammals, and crowds of people. What all these systems often have in common is that new collective properties like flocking emerge from interactions between individual self-propelled or driven units. Such systems are naturally out-of-equilibrium and propel at the expense of consumed energy. Mimicking nature by making self-propelled or externally driven particles and studying their individual and collective motility may allow for deeper understanding of physical underpinnings behind collective motion of large groups of interacting objects or beings. Here, in this work, using a soft matter system of colloids immersed into a liquid crystal, we show that resulting so-called nematoelastic multipoles can be set into a bidirectional locomotion by external oscillating electric fields. Out-of-equilibrium elastic interactions between such colloidal objects lead to collective flock-like behaviors emerging from time-varying elasticity-mediated interactions between externally driven propelling particles. Repulsive elastic interactions in the equilibrium state can be turned into attractive interactions in the out-of-equilibrium state under applied external electric fields. We probe this behavior at different number densities of colloidal particles and show that particles in dense dispersions collectively select the same direction of a coherent motion due to elastic interactions between near neighbors. In our experimentally implemented design, their motion is highly ordered and without clustering or jamming often present in other colloidal transport systems, which is promising for technological and fundamental-science applications, like nano-cargo transport, out-of-equilibrium assembly, and microrobotics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

MULTIPOLE GRAVITATIONAL LENSING AND HIGH-ORDER PERTURBATIONS ON THE QUADRUPOLE LENS

An arbitrary surface mass density of the gravitational lens can be decomposed into multipole components. We simulate the ray tracing for the multipolar mass distribution of the generalized Singular Isothermal Sphere model based on deflection angles, which are analytically calculated. The magnification patterns in the source plane are then derived from an inverse shooting technique. As has been found, the caustics of odd mode lenses are composed of two overlapping layers for some lens models. When a point source traverses this kind of overlapping caustics, the image numbers change by {+-}4, rather than {+-}2. There are two kinds of caustic images. One is the critical curve and the other is the transition locus. It is found that the image number of the fold is exactly the average value of image numbers on two sides of the fold, while the image number of the cusp is equal to the smaller one. We also focus on the magnification patterns of the quadrupole (m = 2) lenses under the perturbations of m = 3, 4, and 5 mode components and found that one, two, and three butterfly or swallowtail singularities can be produced, respectively. With the increasing intensity of the high-order perturbations, the singularities grow up to bring sixfold image regions. If these perturbations are large enough to let two or three of the butterflies or swallowtails make contact, then eightfold or tenfold image regions can be produced as well. The possible astronomical applications are discussed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

Measuring our peculiar velocity on the CMB with high-multipole off-diagonal correlations

Our peculiar velocity with respect to the CMB rest frame is known to induce a large dipole in the CMB. However, the motion of an observer has also the effect of distorting the anisotropies at all scales, as shown by Challinor and Van Leeuwen (2002), due to aberration and Doppler effects. We propose to measure independently our local motion by using off-diagonal two-point correlation functions for high multipoles. We study the observability of the signal for temperature and polarization anisotropies. We point out that Planck can measure the velocity β with an error of about 30% and the direction with an error of about 20°. This method constitutes a cross-check, which can be useful to verify that our CMB dipole is due mainly to our velocity or to disentangle the velocity from other possible intrinsic sources. Although in this paper we focus on our peculiar velocity, a similar effect would result also from other intrinsic vectorial distortion of the CMB which would induce a dipolar lensing. Measuring the off-diagonal correlation terms is therefore a test for a preferred direction on the CMB sky.

79 ASTRONOMY AND ASTROPHYSICS↗