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DOE OSTI2015

Quench Performance of the First Twin-aperture 11 T Dipole for LHC upgrades

FNAL and CERN are developing a twin-aperture 11 T $Nb_{3}Sn$ dipole suitable for installation in the LHC. A single-aperture 2-m long dipole demonstrator and two 1-m long dipole models have been fabricated and tested at FNAL in 2012-2014. The two 1 m long collared coils were then assembled into the first twin-aperture $Nb_{3}Sn$ demonstrator dipole and tested. Test results of this twin-aperture $Nb_{3}Sn$ dipole model are reported and discussed.

Zlobin, A. V.↗

DOE OSTI2012

Magnetic Analysis of a Single-Aperture 11T Nb3Sn Demonstrator Dipole for LHC Upgrades

The planned upgrade of the LHC collimation system foresees additional collimators to be installed in the dispersion suppressor areas around points 2, 3, and 7. The necessary longitudinal space for the collimators could be provided by replacing some 8.33-T 15-m-long NbTi LHC main dipoles with shorter 11-T Nb3Sn dipoles compatible with the LHC lattice and main systems. To demonstrate this possibility, in 2011 Fermilab and CERN started a joint R&D program with the goal of building a 5.5-m-long tw in-aperture dipole prototype suitable for installation in the LHC by 2014. The first step of this program is the development of a 2-m-long single-aperture demonstration dipole with the nominal field of 11 T at the LHC nominal current of ~11.85 kA and 60-m m bore with ~20% margin. This paper presents the results of magnetic analysis of the single-aperture Nb3Sn demonstrator dipole for the LHC collimation system upgrade.

43 PARTICLE ACCELERATORS↗

DOE OSTI2014

FOHI-D: An iterative Hirshfeld procedure including atomic dipoles

In this work, a new partitioning method based on the FOHI method (fractional occupation Hirshfeld-I method) will be discussed. The new FOHI-D method uses an iterative scheme in which both the atomic charge and atomic dipole are calculated self-consistently. In order to induce the dipole moment on the atom, an electric field is applied during the atomic SCF calculations. Based on two sets of molecules, the atomic charge and intrinsic atomic dipole moment of hydrogen and chlorine atoms are compared using the iterative Hirshfeld (HI) method, the iterative Stockholder atoms (ISA) method, the FOHI method, and the FOHI-D method. The results obtained are further analyzed as a function of the group electronegativity of Boyd et al. [J. Am. Chem. Soc. 110, 4182 (1988); Boyd et al., J. Am. Chem. Soc. 114, 1652 (1992)] and De Proft et al. [J. Phys. Chem. 97, 1826 (1993)]. The molecular electrostatic potential (ESP) based on the HI, ISA, FOHI, and FOHI-D charges is compared with the ab initio ESP. Finally, the effect of adding HI, ISA, FOHI, and FOHI-D atomic dipoles to the multipole expansion as a function of the precision of the ESP is analyzed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Detecting the dipole moment of a single carbon monoxide molecule

Using non-contact atomic force microscopy with metallic tips enabled us to detect the electrostatic dipole moment of single carbon monoxide (CO) molecules adsorbed on three very different substrates. The observed distance dependent contrast can be explained by an interplay between the attractive van der Waals interaction and the repulsive electrostatic interaction, respectively, with the latter stemming from antiparallel aligned dipoles in tip and molecule. Our results suggest that metallic as well as CO-functionalized tips are able to probe electrostatic properties of polar molecules and that repulsive dipole-dipole interactions have to be considered when interpreting complex contrast patterns.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2014

Tilted dipole model for bias-dependent photoluminescence pattern

In a guest-host system containing elongated dyes and a nematic liquid crystal, both molecules are aligned to each other. An external bias tilts these molecules and the radiation pattern of the system is altered. A model is proposed to describe this bias-dependent photoluminescence patterns. It divides the liquid crystal/dye layer into sub-layers that contain electric dipoles with specific tilt angles. Each sub-layer emits linearly polarized light. Its radiation pattern is toroidal and is determined by the tilt angle. Its intensity is assumed to be proportional to the power of excitation light absorbed by the sub-layer. This is calculated by the Lambert-Beer's Law. The absorption coefficient is assumed to be proportional to the cross-section of the tilted dipole moment, in analogy to the ellipsoid of refractive index, to evaluate the cross-section for each polarized component of the excitation light. Contributions from all the sub-layers are added to give a final expression for the radiation pattern. Self-absorption is neglected. The model is simplified by reducing the number of sub-layers. Analytical expressions are derived for a simple case that consists of a single layer with tilted dipoles sandwiched by two layers with horizontally-aligned dipoles. All the parameters except for the tilt angle can be determined by measuring transmittance of the excitation light. The model roughly reproduces the bias-dependent photoluminescence patterns of a cell containing 0.5 wt. % coumarin 6. It breaks down at large emission angles. Measured spectral changes suggest that the discrepancy is due to self-absorption and re-emission.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Comparison of electric dipole and magnetic loop antennas for exciting whistler modes

The excitation of low frequency whistler modes from different antennas has been investigated experimentally in a large laboratory plasma. One antenna consists of a linear electric dipole oriented across the uniform ambient magnetic field B{sub 0}. The other antenna is an elongated loop with dipole moment parallel to B{sub 0}. Both antennas are driven by the same rf generator which produces a rf burst well below the electron cyclotron frequency. The antenna currents as well as the wave magnetic fields from each antenna are measured. Both the antenna currents and the wave fields of the loop antenna exceed that of the electric dipole by two orders of magnitude. The conclusion is that loop antennas are far superior to dipole antennas for exciting large amplitude whistler modes, a result important for active wave experiments in space plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2014

Feasibility of Folded and Double Dipole Radio Frequency Quadrupole (RFQ) Cavities for Particle Accelerators

The quadrupole and dipole modes frequencies can be very close in a long four-vane RFQ as structure length increases. This requires extra mode stabilizer design to improve field stability, which may add to system complexity and cost. Therefore, we investigate other four-vane RFQ designs which can have potential advantages and different mode spectrum. These designs are realized by modifying the RFQ cut-back scheme to be a folded-dipole (FD) or a double-dipole (DD) RFQs. In this paper, mode spectrums of these structures are further investigated as function of structure length and dipole mode properties are discussed in detail. Comparison of other properties of the three cut-back methods-FD, DD, and the conventional four cut-backs (4C) - are presented as well. Finally, full 3-D simulations have been carried out for mode analysis of these RFQs with some experimental validation.

43 PARTICLE ACCELERATORS↗

DOE OSTI2017

Hanle-Zeeman Scattering Matrix for Magnetic Dipole Transitions

The polarization of the light that is scattered by the coronal ions is influenced by the anisotropic illumination from the photosphere and the magnetic field structuring in the solar corona. The properties of the coronal magnetic fields can be well studied by understanding the polarization properties of coronal forbidden emission lines that arise from magnetic dipole ( M 1) transitions in the highly ionized atoms that are present in the corona. We present the classical scattering theory of the forbidden lines for a more general case of arbitrary-strength magnetic fields. We derive the scattering matrix for M 1 transitions using the classical magnetic dipole model of Casini and Lin and applying the scattering matrix approach of Stenflo. We consider a two-level atom model and neglect collisional effects. The scattering matrix so derived is used to study the Stokes profiles formed in coronal conditions in those regions where the radiative excitations dominate collisional excitations. To this end, we take into account the integration over a cone of an unpolarized radiation from the solar disk incident on the scattering atoms. Furthermore, we also integrate along the line of sight to calculate the emerging polarized line profiles. We consider radial and dipole magnetic field configurations and spherically symmetric density distributions. For our studies we adopt the atomic parameters corresponding to the [Fe xiii] 10747 Å coronal forbidden line. We also discuss the nature of the scattering matrix for M 1 transitions and compare it with that for the electric dipole ( E 1) transitions.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

The North American winter 'dipole' and extremes activity: A CMIP5 assessment

The 2013-2014 winter in North American brought intense drought in the West and severe cold in the East. The circulation anomalies were characterized as a dipole: an amplified upper-level ridge over the West Coast and a deepened trough over the central-eastern United States. A previous study using a single model has linked the dipole to the El Nino precursor and found that this link has strengthened in recent years. Here, 17 models from the Coupled Model Intercomparison Project Phase 5 are used to examine the dipole activity. As a result, most models capture the dipole and its association with El Nino precursor and project this association to strengthen.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2014

Non-free gas of dipoles of non-singular screw dislocations and the shear modulus near the melting

The behavior of the shear modulus caused by proliferation of dipoles of non-singular screw dislocations with finite-sized core is considered. The representation of two-dimensional Coulomb gas with smoothed-out coupling is used, and the stress–stress correlation function is calculated. A convolution integral expressed in terms of the modified Bessel function K{sub 0} is derived in order to obtain the shear modulus in approximation of interacting dipoles. Implications are demonstrated for the shear modulus near the melting transition which are due to the singularityless character of the dislocations. - Highlights: • Thermodynamics of dipoles of non-singular screw dislocations is studied below the melting. • The renormalization of the shear modulus is obtained for interacting dipoles. • Dependence of the shear modulus on the system scales is presented near the melting.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Physicochemical and catalytic properties of Au nanorods micro-assembled in solvents of varying dipole moment and refractive index

Highlights: • Physicochemical activities of Au nanorods in water largely differ from organic solvents. • Au nanorods agglomeration increased with dipole moments of different polar solvents. • Refractive indexes of Au nanorods dispersion in various polar solvents are enhanced. • Electrokinetics significantly altered depending on agglomerated size of Au nanorods. • Catalysis or co-catalysis activity is varied as per the extent of Au nanorods coagulation. - Abstract: This paper deals with the impact of dipole moment (1.66–3.96 D) and refractive index (1.333–1.422) of the dispersion solvent on the plasmon absorption, surface charge, zeta potential, and adsorption properties of Au nanorods (AuNRs). AuNRs (length ≈ 53 nm and width ≈ 20 nm) undergo agglomeration (size 50–180 nm) with increase in the dipole moment of solvent (iPrOH < MeOH < DMF < DMSO). Whereas, no such coagulation occurs in H{sub 2}O and CCl{sub 4} suspension as confirmed by DLS and TEM size distribution. The electrostatic interaction of AuNRs with its surface adsorbed solvent dipoles leads to alteration of the their ionic state, absolute electronic charge and zeta potential (+49.79 mV in H{sub 2}O, +8.99 mV in DMF and −4.65 mV in MeOH dispersion) to a greater extent. This interaction distinctly modifies the adsorption behavior of polar molecules like p-nitrophenol and salicylic acid on AuNRs surface, as evidenced by the measured changes in their electro-kinetic parameters. As a result, we observe a substantial difference in catalytic and co-catalytic activities of AuNRs dispersed in various solvents as mentioned above because the catalytic properties of AuNRs are strongly dependent on the type of solvent in which they are dispersed.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Commissioning results of the BNL Alternating Gradient Synchrotron booster AC dipole

Here, an AC dipole has been installed in the AGS booster as part of polarized beam developments for the future Electron Ion Collider (EIC). This will allow preserving helion beam polarization through two intrinsic resonances during acceleration to an energy corresponding to |$Gγ$| = 10.5. AC dipoles can preserve polarization by forcing the beam to undergo large amplitude vertical betatron oscillations. These coherent oscillations cause all particles to sample the strong horizontal fields of quadrupoles, and result in a full spin flip. In preparation for the AC dipole being used for polarized helions, it was first commissioned with polarized protons. The proton extraction energy was raised to allow protons to cross $Gγ$ = 0 + $v_y$ = 4.8087. As an artifact of the experiment using polarized protons, the booster settings for bunch extraction interfered with the coherent oscillations and limited the maximum coherent amplitude. This interference will be well separated in the case of polarized helions. Polarized protons crossed the $Gγ$ = 0 + $v_y$ intrinsic resonance with a full spin flip through use of the AC dipole. Simulations of the resonance crossing using Zgoubi accurately predict the polarization relative to the coherent amplitude.

43 PARTICLE ACCELERATORS↗

DOE OSTI2014

Hydrogen atom excitation in intense attosecond laser field: Gauge dependence of dipole approximation

It is assumed that, the atomic excitations probability can be calculated using first order perturbation theory and dipole approximations. The validity of the dipole approximations had been examined by comparing the results with the results obtained by exact calculations within the first order perturbation theory[2]. Figure 1 shows the time dependence of the transition probability in the dipole approximation. From these plots it is obvious that, the probabilities obtained in the length gauge are higher than that in the velocity gauge, in the interaction period (−τ/2<t<τ/2). After passing this time interval, transition probabilities for these two gauges became equal to each other precisely. Moreover those results are equal to the corresponding exact (without the dipole approximation) calculations results. (Figure 2) Though the time evolution of the same transition probabilities are different for these cases, the final results are the same for all three cases, excluding the 6s-6p{sub 0} transition. For the later case, only the length gauge give a false results, but the velocity gauge give the same result as the exact one, for the final value of the transition probability.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

Accurate potential energy, dipole moment curves, and lifetimes of vibrational states of heteronuclear alkali dimers

We calculate the potential energy curves, the permanent dipole moment curves, and the lifetimes of the ground and excited vibrational states of the heteronuclear alkali dimers XY (X, Y = Li, Na, K, Rb, Cs) in the X{sup 1}Σ{sup +} electronic state using the coupled cluster with singles doubles and triples method. All-electron quadruple-ζ basis sets with additional core functions are used for Li and Na, and small-core relativistic effective core potentials with quadruple-ζ quality basis sets are used for K, Rb, and Cs. The inclusion of the coupled cluster non-perturbative triple excitations is shown to be crucial for obtaining the accurate potential energy curves. A large one-electron basis set with additional core functions is needed for the accurate prediction of permanent dipole moments. The dissociation energies are overestimated by only 14 cm{sup −1} for LiNa and by no more than 114 cm{sup −1} for the other molecules. The discrepancies between the experimental and calculated harmonic vibrational frequencies are less than 1.7 cm{sup −1}, and the discrepancies for the anharmonic correction are less than 0.1 cm{sup −1}. We show that correlation between atomic electronegativity differences and permanent dipole moment of heteronuclear alkali dimers is not perfect. To obtain the vibrational energies and wave functions the vibrational Schrödinger equation is solved with the B-spline basis set method. The transition dipole moments between all vibrational states, the Einstein coefficients, and the lifetimes of the vibrational states are calculated. We analyze the decay rates of the vibrational states in terms of spontaneous emission, and stimulated emission and absorption induced by black body radiation. In all studied heteronuclear alkali dimers the ground vibrational states have much longer lifetimes than any excited states.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2016

Five ab initio potential energy and dipole moment surfaces for hydrated NaCl and NaF. I. Two-body interactions

We report full-dimensional, ab initio-based potentials and dipole moment surfaces for NaCl, NaF, Na{sup +}H{sub 2}O, F{sup −}H{sub 2}O, and Cl{sup −}H{sub 2}O. The NaCl and NaF potentials are diabatic ones that dissociate to ions. These are obtained using spline fits to CCSD(T)/aug-cc-pV5Z energies. In addition, non-linear least square fits using the Born-Mayer-Huggins potential are presented, providing accurate parameters based strictly on the current ab initio energies. The long-range behavior of the NaCl and NaF potentials is shown to go, as expected, accurately to the point-charge Coulomb interaction. The three ion-H{sub 2}O potentials are permutationally invariant fits to roughly 20 000 coupled cluster CCSD(T) energies (awCVTZ basis for Na{sup +} and aVTZ basis for Cl{sup −} and F{sup −}), over a large range of distances and H{sub 2}O intramolecular configurations. These potentials are switched accurately in the long range to the analytical ion-dipole interactions, to improve computational efficiency. Dipole moment surfaces are fits to MP2 data; for the ion-ion cases, these are well described in the intermediate- and long-range by the simple point-charge expression. The performance of these new fits is examined by direct comparison to additional ab initio energies and dipole moments along various cuts. Equilibrium structures, harmonic frequencies, and electronic dissociation energies are also reported and compared to direct ab initio results. These indicate the high fidelity of the new PESs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Vibrationally averaged dipole moments of methane and benzene isotopologues

DFT-B3LYP post-Born-Oppenheimer (finite-nuclear-mass-correction (FNMC)) calculations of vibrationally averaged isotopic dipole moments of methane and benzene, which compare well with experimental values, are reported. For methane, in addition to the principal vibrational contribution to the molecular asymmetry, FNMC accounts for the surprisingly large Born-Oppenheimer error of about 34% to the dipole moments. This unexpected result is explained in terms of concurrent electronic and vibrational contributions. The calculated dipole moment of C{sub 6}H{sub 3}D{sub 3} is about twice as large as the measured dipole moment of C{sub 6}H{sub 5}D. Computational progress is advanced concerning applications to larger systems and the choice of appropriate basis sets. The simpler procedure of performing vibrational averaging on the Born-Oppenheimer level and then adding the FNMC contribution evaluated at the equilibrium distance is shown to be appropriate. Also, the basis set choice is made by heuristic analysis of the physical behavior of the systems, instead of by comparison with experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2013

Testing the dipole modulation model in CMBR

The hemispherical power asymmetry, observed in the CMBR data, has generally been interpreted in terms of the dipole modulation model for the temperature fluctuations. Here we point out that this model leads to several predictions, which can be directly tested in the current data. We suggest tests of the hemispherical power asymmetry both in real and multipole space. We find a significant signal of the dipole modulation model in WMAP and PLANCK data with our tests. The dipole amplitude and direction also agrees, within errors, with earlier results based on hemispherical analysis in multipole space. We also find evidence that the effective dipole modulation amplitude increases with the multipole l in the range l = 2−64.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2013

Spectrum of relativistic radiation from electric charges and dipoles as they fall freely into a black hole

The motion of electric charges and dipoles falling radially and freely into a Schwarzschild black hole is considered. The inverse effect of the electromagnetic fields on the black hole is neglected. Since the dipole is assumed to be a point particle, the deformation due to the action of tidal forces on it is neglected. According to the theorem stating that 'black holes have no hair', the multipole electromagnetic fields should be completely radiated as a multipole falls into a black hole. The electromagnetic radiation power spectrum for these multipoles (a monopole and a dipole) has been found. Differences have been found in the spectra for different orientations of the falling dipole. A general method has been developed to find the radiated multipole electromagnetic fields for multipoles (including higher-order multipoles-quadrupoles, etc.) falling freely into a black hole. The calculated electromagnetic spectra can be compared with observational data from stellar-mass and smaller black holes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗