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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Asymmetric Blockade and Multiqubit Gates via Dipole-Dipole Interactions

Because of their strong and tunable interactions, Rydberg atoms can be used to realize fast two-qubit entangling gates. We propose a generalization of a generic two-qubit Rydberg-blockade gate to multiqubit Rydberg-blockade gates that involve both many control qubits and many target qubits simultaneously. This is achieved by using strong microwave fields to dress nearby Rydberg states, leading to asymmetric blockade in which control-target interactions are much stronger than control-control and target-target interactions. Further, the implementation of these multiqubit gates can drastically simplify both quantum algorithms and state preparation. To illustrate this, we show that a 25-atom Greenberger-Horne-Zeilinger state can be created using only three gates with an error of 5.8%.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

The 16 T dipole development program for FCC and HE-LHC

A future circular collider (FCC) with a center-of-mass energy of 100 TeV and a circumference of around 100 km, or an energy upgrade of the LHC (HE-LHC) to 27 TeV require bending magnets providing 16 T in a 50-mm aperture. Several development programs for these magnets, based on Nb$_3$Sn technology, are being pursued in Europe and in the U.S. In these programs, cos-theta, block-type, common-coil, and canted-cos-theta magnets are explored; first model magnets are under manufacture; limits on conductor stress levels are studied; and a conductor with enhanced characteristics is developed. This paper summarizes and discusses the status, plans, and preliminary results of these programs.

43 PARTICLE ACCELERATORS↗
DOE OSTI2011

Quantum phase transitions for two coupled cavities with dipole-interaction atoms

We investigate the quantum phase transitions for two weakly coupled atom-cavity sites. The interatomic dipole-dipole interaction is considered. Our numerical results show that the dipole-dipole interaction is a crucial parameter for the quantum phase transition. For small atom-cavity detuning, the ''superfluid'' becomes more and more obvious with the increase of the dipole-dipole interaction. In addition, the strong dipole-dipole interaction can lead the atomic excitation to be suppressed completely, and only the photonic excitation exists for the ground states. When the atom-cavity detuning is comparable with the dipole-dipole interaction, the dipole-dipole interaction enlarges the positive detunings, which is in favor of exhibiting superfluid photonic states. While for the negative detuning, the dipole-dipole interaction will reduce it, and contribute to the formation of the polaritonic insulator states. The cases for extended models have also been briefly analyzed. We also discuss how to find these novel phenomena in future experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Full kinetic simulations of plasma flow interactions with meso- and microscale magnetic dipoles

We examined the plasma flow response to meso- and microscale magnetic dipoles by performing three-dimensional full particle-in-cell simulations. We particularly focused on the formation of a magnetosphere and its dependence on the intensity of the magnetic moment. The size of a magnetic dipole immersed in a plasma flow can be characterized by a distance L from the dipole center to the position where the pressure of the local magnetic field becomes equal to the dynamic pressure of the plasma flow under the magnetohydrodynamics (MHD) approximation. In this study, we are interested in a magnetic dipole whose L is smaller than the Larmor radius of ions r{sub iL} calculated with the unperturbed dipole field at the distance L from the center. In the simulation results, we confirmed the clear formation of a magnetosphere consisting of a magnetopause and a tail region in the density profile, although the spatial scale is much smaller than the MHD scale. One of the important findings in this study is that the spatial profiles of the plasma density as well as the current flows are remarkably affected by the finite Larmor radius effect of the plasma flow, which is different from the Earth's magnetosphere. The magnetopause found in the upstream region is located at a position much closer to the dipole center than L. In the equatorial plane, we also found an asymmetric density profile with respect to the plasma flow direction, which is caused by plasma gyration in the dipole field region. The ion current layers are created in the inner region of the dipole field, and the electron current also flows in the region beyond the ion current layer because ions with a large inertia can closely approach the dipole center. Unlike the ring current structure of the Earth's magnetosphere, the current layers in the microscale dipole fields are not circularly closed around the dipole center. Since the major current is caused by the particle gyrations, the current is independently determined to be in the direction of the electron and ion gyrations, which are the same in both the upstream and downstream regions. The present analysis on the formation of a magnetosphere in the regime of a microscale magnetic dipole is significant for understanding the solar wind response to the crustal magnetic anomalies on the Moon surface, such as were recently observed by spacecraft.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2011

PROBING THE UNIVERSE'S TILT WITH THE COSMIC INFRARED BACKGROUND DIPOLE

Conventional interpretation of the observed cosmic microwave background (CMB) dipole is that all of it is produced by local peculiar motions. Alternative explanations requiring part of the dipole to be primordial have received support from measurements of large-scale bulk flows. A test of the two hypotheses is whether other cosmic dipoles produced by collapsed structures later than the last scattering coincide with the CMB dipole. One background is the cosmic infrared background (CIB) whose absolute spectrum was measured to {approx}30% by the COBE satellite. Over the 100-500 {mu}m wavelength range its spectral energy distribution can provide a probe of its alignment with the CMB. This is tested with the COBE FIRAS data set which is available for such a measurement because of its low noise and frequency resolution which are important for Galaxy subtraction. Although the FIRAS instrument noise is in principle low enough to determine the CIB dipole, the Galactic foreground is sufficiently close spectrally to keep the CIB dipole hidden. A similar analysis is performed with DIRBE, which-because of the limited frequency coverage-provides a poorer data set. We discuss strategies for measuring the CIB dipole with future instruments to probe the tilt and apply it to the Planck, Herschel, and the proposed Pixie missions. We demonstrate that a future FIRAS-like instrument with instrument noise a factor of {approx}10 lower than FIRAS would make a statistically significant measurement of the CIB dipole. We find that the Planck and Herschel data sets will not allow a robust CIB dipole measurement. The Pixie instrument promises a determination of the CIB dipole and its alignment with either the CMB dipole or the dipole galaxy acceleration vector.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Tuning the melting point of selected ionic liquids through adjustment of the cation’s dipole moment.

In prior research with thermally robust salts [Cassity et al., PCCP, 2017, 19, 31560] it was noted that an increase in the dipole moment of the cation generally led to a decrease in the melting point. Molecular dynamics simulations of the liquid state revealed that an increased dipole moment reduces cation-cation repulsions through dipole-dipole alignment. This was believed to reduce the liquid phase enthalpy, which would tend to lower the melting point of the IL. Here, we also test this principle by replacing hydrogen atoms with fluorine atoms at selected positions within the cation. This allows us to alter the electrostatics of the cation without substantially affecting the sterics. Furthermore, the strength of the dipole moment can be controlled by choosing different positions within the cation for replacement. We studied variants of four different parent cations paired with bistriflimide and determined their melting points, and enthalpies and entropies of fusion through DSC experiments. The decreases in the melting point were determined to be enthalpically driven. We found that the dipole moment of the cation, as determined by quantum chemical calculations, is inversely correlated with the melting point of the given compound. Molecular dynamics simulations of the crystalline and solid states of two isomers showed differences in their enthalpies of fusion that closely matched those seen experimentally. Moreover, this reduction in the enthalpy of fusion was determined to be caused by an increase in the enthalpy of the crystalline state. We provide evidence that dipole-dipole interactions between cations leads to the formation of cationic domains in the crystalline state. These cationic associations partially block favourable cation–anion interactions, which are recovered upon melting. If, however, the dipole- dipole interactions between cations is too strong they have a tendency to form glasses. This study provides a design rule for lowering the melting point of structurally similar ILs by altering their dipole moment.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2011

RHIC spin flipper AC dipole controller

The RHIC Spin Flipper's five high-Q AC dipoles which are driven by a swept frequency waveform require precise control of phase and amplitude during the sweep. This control is achieved using FPGA based feedback controllers. Multiple feedback loops are used to and dynamically tune the magnets. The current implementation and results will be presented. Work on a new spin flipper for RHIC (Relativistic Heavy Ion Collider) incorporating multiple dynamically tuned high-Q AC-dipoles has been developed for RHIC spin-physics experiments. A spin flipper is needed to cancel systematic errors by reversing the spin direction of the two colliding beams multiple times during a store. The spin flipper system consists of four DC-dipole magnets (spin rotators) and five AC-dipole magnets. Multiple AC-dipoles are needed to localize the driven coherent betatron oscillation inside the spin flipper. Operationally the AC-dipoles form two swept frequency bumps that minimize the effect of the AC-dipole dipoles outside of the spin flipper. Both AC bumps operate at the same frequency, but are phase shifted from each other. The AC-dipoles therefore require precise control over amplitude and phase making the implementation of the AC-dipole controller the central challenge.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Range and strength of mechanical interactions of force dipoles in elastic fiber networks

Mechanical forces generated by myosin II molecular motors drive diverse cellular processes, most notably shape change, division and locomotion. These forces may be transmitted over long range through the cytoskeletal medium – a disordered, viscoelastic network of biopolymers. The resulting cell size scale force chains can in principle mediate mechanical interactions between distant actomyosin units, leading to self-organized structural order in the cell cytoskeleton. Inspired by such force transmission through elastic structures in the cytoskeleton, we consider a percolated fiber lattice network, where fibers are represented as linear elastic elements that can both bend and stretch, and the contractile activity of myosin motors is represented by force dipoles. Then, by using a variety of metrics, we show how two such contractile force dipoles interact with each other through their mutual mechanical deformations of the elastic fiber network. As a prelude to two-dipole interactions, we quantify how forces propagate through the network from a single anisotropic force dipole by analyzing clusters of nodes connected by highly strained bonds, as well as through the decay rate of strain energy with distance from a force dipole. We show that predominant fiber bending screens out force propagation, resulting in reduced and strongly network configuration-dependent dipole interactions. On the other hand, stretching-dominated networks support longer-ranged inter-dipole interactions that recapitulate the predictions of linear elasticity theory. By characterizing the differences between tensile and compressive force propagation in the fiber network, we show how inter-dipole interaction depends on the dipoles’ mutual separation and orientation. The resulting elastic interaction energy may mediate a force between multiple distant dipoles, leading to their self-organization into ordered configurations. In conclusion, this provides a potential pathway for active mechanical force-driven structural order in elastic biopolymer networks.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

IS THE TWO MICRON ALL SKY SURVEY CLUSTERING DIPOLE CONVERGENT?

There is a long-standing controversy about the convergence of the dipole moment of the galaxy angular distribution (the so-called clustering dipole). Is the dipole convergent at all, and if so, what is the scale of the convergence? We study the growth of the clustering dipole of galaxies as a function of the limiting flux of the sample from the Two Micron All Sky Survey (2MASS). Contrary to some earlier claims, we find that the dipole does not converge before the completeness limit of the 2MASS Extended Source Catalog, i.e., up to 13.5 mag in the near-infrared K{sub s} band (equivalent to an effective distance of 300 Mpc h{sup -1}). We compare the observed growth of the dipole with the theoretically expected, conditional one (i.e., given the velocity of the Local Group relative to the cosmic microwave background), for the {Lambda}CDM power spectrum and cosmological parameters constrained by the Wilkinson Microwave Anisotropy Probe. The observed growth turns out to be within 1{sigma} confidence level of its theoretical counterpart once the proper observational window of the 2MASS flux-limited catalog is included. For a contrast, if the adopted window is a top hat, then the predicted dipole grows significantly faster and converges (within the errors) to its final value for a distance of about 300 Mpc h{sup -1}. By comparing the observational windows, we show that for a given flux limit and a corresponding distance limit, the 2MASS flux-weighted window passes less large-scale signal than the top-hat one. We conclude that the growth of the 2MASS dipole for effective distances greater than 200 Mpc h{sup -1} is only apparent. On the other hand, for a distance of 80 Mpc h{sup -1} (mean depth of the 2MASS Redshift Survey) and the {Lambda}CDM power spectrum, the true dipole is expected to reach only {approx}80% of its final value. Eventually, since for the window function of 2MASS the predicted growth is consistent with the observed one, we can compare the two to evaluate {beta} {identical_to} {Omega}{sub m}{sup 0.55}/b. The result is {beta} = 0.38 {+-} 0.04, which leads to an estimate of the density parameter {Omega}{sub m} = 0.20 {+-} 0.08.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Breaking Radial Dipole Symmetry in Planar Macrocycles Modulates Edge‐to‐Edge Packing and Disrupts Cofacial Stacking

Dipolar interactions are ever-present in supramolecular architectures, though their impact is typically revealed by making dipoles stronger. While it is also possible to assess the role of dipoles by altering their orientations by using synthetic design, doing so without altering the molecular shape is not straightforward. We have now done this by flipping one triazole unit in a rigid macrocycle, tricarb. The macrocycle is composed of three carbazoles (2 Debye) and three triazoles (5 Debye) defining an array of dipoles aligned radially but organized alternately in and out. These dipoles are believed to dictate edge-to-edge tiling and face-to-face stacking. We modified our synthesis to prepare isosteric macrocycles with the orientation of one triazole dipole rotated 40°. The new dipole orientation guides edge-to-edge contacts to reorder the stability of two surface-bound 2D polymorphs. The impact on dipole-enhanced π stacking, however, was unexpected. Our stacking model identified an unchanged set of short-range (3.4 Å) anti-parallel dipole contacts. Despite this situation, the reduction in self-association was attributed to long-range (~6.4 Å) dipolar repulsions between π-stacked macrocycles. This work highlights our ability to control the build-up and symmetry of macrocyclic skeletons by synthetic design, and the work needed to further our understanding of how dipoles control self-assembly.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Giant Dipole Moments: Remarkable Effects Mono‐, Di‐, and Tri‐ Hydrated 5,6‐Diaminobenzene‐1,2,3,4‐Tetracarbonnitrile

The molecule 5,6-diaminobenzene-1,2,3,4-tetracarbonnitrile (MOI) was first synthesized by Müllen and coworkers in 2016 and boasts an ultrastrong dipole moment of $14.1\pm 0.7$ Debye in THF. Gas phase DFT computations do not fully reflect this ultrastrong dipole moment, demonstrating the role of solvent in increasing this dipole moment. Here, we investigate the effect of solvent molecule position on the dipole moment of this species, computationally examining systems with giant dipole moments. These systems are optimized in the gas phase with the B3LYP functional, employing the aug-cc-pVTZ and def2-TZVP basis sets, as well as the B3LYP-D3BJ/aug-cc-pVTZ functional in Orca. Single point DLPNO-CCSD/aug-cc-pVDZ results were obtained from Orca and Psi4, as well as DLPNO-CCSD(T)/CBS information from Psi4. Additionally, these are compared to the dipole moments of di- and tri-hydrated systems, and the SMD models for THF and water at the B3LYP/aug-cc-pVTZ level of theory. The dissociation energies, HOMO-LUMO energy gaps, and dipole moments are presented. These metrics show the nh1nh1′ THF system boasts the largest dissociation energy and dipole moment of the singly solvated systems, due to its strong hydrogen bonding. The importance of solvent placement is highlighted and may guide the synthesis of macromolecules or organic frameworks incorporating the MOI or MOI-like subunits. Remarkably, a single solvent molecule provides a good model for the difference between the gas phase and solvated species. The predicted gas phase dipole moments computed with B3LYP/aug-cc-pVTZ for the MOI, its monohydrated complex, dihydrated complex, and its trihydrated complex are 9.6, 14.2, 16.0, and 16.8 Debye, respectively.

dipole↗
DOE OSTI2015

Quantum calculations of the IR spectrum of liquid water using ab initio and model potential and dipole moment surfaces and comparison with experiment

The calculation and characterization of the IR spectrum of liquid water have remained a challenge for theory. In this paper, we address this challenge using a combination of ab initio approaches, namely, a quantum treatment of IR spectrum using the ab initio WHBB water potential energy surface and a refined ab initio dipole moment surface. The quantum treatment is based on the embedded local monomer method, in which the three intramolecular modes of each embedded H{sub 2}O monomer are fully coupled and also coupled singly to each of six intermolecular modes. The new dipole moment surface consists of a previous spectroscopically accurate 1-body dipole moment surface and a newly fitted ab initio intrinsic 2-body dipole moment. A detailed analysis of the new dipole moment surface in terms of the coordinate dependence of the effective atomic charges is done along with tests of it for the water dimer and prism hexamer double-harmonic spectra against direct ab initio calculations. The liquid configurations are taken from previous molecular dynamics calculations of Skinner and co-workers, using the TIP4P plus E3B rigid monomer water potential. The IR spectrum of water at 300 K in the range of 0–4000 cm{sup −1} is calculated and compared with experiment, using the ab initio WHBB potential and new ab initio dipole moment, the q-TIP4P/F potential, which has a fixed-charged description of the dipole moment, and the TTM3-F potential and dipole moment surfaces. The newly calculated ab initio spectrum is in very good agreement with experiment throughout the above spectral range, both in band positions and intensities. This contrasts to results with the other potentials and dipole moments, especially the fixed-charge q-TIP4P/F model, which gives unrealistic intensities. The calculated ab initio spectrum is analyzed by examining the contribution of various transitions to each band.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Magnetic Field Mapping and Integral Transfer Function Matching of the Prototype Dipoles for the NSLS-II at BNL

The National Synchrotron Light Source-II (NSLS-II) storage ring at Brookhaven National Laboratory (BNL) will be equipped with 54 dipole magnets having a gap of 35 mm, and 6 dipoles having a gap of 90 mm. Each dipole has a field of 0.4 T and provides 6 degrees of bending for a 3 GeV electron beam. The large aperture magnets are necessary to allow the extraction of long-wavelength light from the dipole magnet to serve a growing number of users of low energy radiation. The dipoles must not only have good field homogeneity (0.015% over a 40 mm x 20 mm region), but the integral transfer functions and integral end harmonics of the two types of magnets must also be matched. The 35 mm aperture dipole has a novel design where the yoke ends are extended up to the outside dimension of the coil using magnetic steel nose pieces. This design increases the effective length of the dipole without increasing the physical length. These nose pieces can be tailored to adjust the integral transfer function as well as the homogeneity of the integrated field. One prototype of each dipole type has been fabricated to validate the designs and to study matching of the two dipoles. A Hall probe mapping system has been built with three Group 3 Hall probes mounted on a 2-D translation stage. The probes are arranged with one probe in the midplane of the magnet and the others vertically offset by {+-}10 mm. The field is mapped around a nominal 25 m radius beam trajectory. The results of measurements in the as-received magnets, and with modifications made to the nose pieces are presented.

43 PARTICLE ACCELERATORS↗
DOE OSTI2014

Color dipole cross section and inelastic structure function

Instead of starting from a theoretically motivated form of the color dipole cross section in the dipole picture of deep inelastic scattering, we start with a parametrization of the deep inelastic structure function for electromagnetic scattering with protons, and then extract the color dipole cross section. Using the parametrizations of F 2 (ξ = x or W 2 , Q 2 ) by Donnachie-Landshoff and Block et al., we find the dipole cross section from an approximate form of the presumed dipole cross section convoluted with the perturbative photon wave function for virtual photon splitting into a color dipole with massless quarks. The color dipole cross section determined this way reproduces the original structure function within about 10% for 0.1 GeV 2 ≤ Q 2 ≤10 GeV 2 . Finally, we discuss the dipole cross section at large and small dipole sizes and compare our results with other parametrizations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory

The dipole moment is the molecular property that most directly indicates molecular polarity. The accuracy of computed dipole moments depends strongly on the quality of the calculated electron density, and the breakdown of single-reference methods for strongly correlated systems can lead to poor predictions of the dipole moments in those cases. Here, we derive the analytical expression for obtaining the electric dipole moment by multiconfiguration pair density functional theory (MCPDFT), and we assess the accuracy of MC-PDFT for predicting dipole moments at equilibrium and nonequilibrium geometries. We show that MC-PDFT dipole moment curves have reasonable behavior even for stretched geometries, and they significantly improve upon the CASSCF results by capturing more electron correlation. Herein, the analysis of a dataset consisting of 18 first-row transition metal diatomics and 6 main-group polyatomic molecules with multireference character suggests that MC-PDFT and its hybrid extension (HMC-PDFT) perform comparably to CASPT2 and MRCISD+Q methods and have a mean unsigned deviation of 0.2–0.3 D with respect to the best available dipole moment reference values. We explored the dependence of the predicted dipole moments upon the choice of the on-top density functional and active space, and we recommend the tPBE and hybrid tPBE0 on-top choices for the functionals combined with the moderate correlated participating orbital scheme for selecting the active space. With these choices, the mean unsigned deviations (in debyes) of the calculated equilibrium dipole moments from the best estimates are 0.77 for CASSCF, 0.29 for MC-PDFT, 0.24 for HMCPDFT, 0.28 for CASPT2, and 0.25 for MRCISD+Q. These results are encouraging because the computational cost of MC-PDFT or HMC-PDFT is largely reduced compared to the CASPT2 and MRCISD+Q methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

The effect of self-interaction error on electrostatic dipoles calculated using density functional theory

Spurious electron self-interaction in density functional approximations (DFAs) can lead to inaccurate predictions of charge transfer in heteronuclear molecules that manifest as errors in calculated electrostatic dipoles. Here we show the magnitude of these errors on dipoles computed for a diverse set of 47 molecules taken from the recent benchmark study of Hait and Head-Gordon. We compare results of Perdew-Wang local spin density approximation (PW92), Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA), and strongly constrained and appropriatedly normed (SCAN) meta-GGA dipole calculations, along with those of their respective self-interaction-corrected (SIC) counterparts, to reference values from accurate wave function-based methods. The SIC calculations were carried out using the Fermi-Löwdin orbital (FLO-SIC) approach. We find that correcting for self-interaction generally increases the degree of charge transfer, thereby increasing the size of calculated dipole moments. The FLO-SIC-PW92 and FLO-SIC-PBE dipoles are in better agreement with reference values than their uncorrected DFA counterparts, particularly for strongly ionic molecules where significant improvement is seen. Applying FLO-SIC to SCAN does not improve dipole values overall. In addition, we show that removing self-interaction improves the description of the dipole for stretched-bond geometries and recovers the physically correct separated atom limit of zero dipole. Finally, we find that the best agreement between the FLO-SIC-DFA and reference dipoles occurs when the molecular geometries are optimized using the FLO-SIC-DFA.

74 ATOMIC AND MOLECULAR PHYSICS↗