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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 1,441 records · Page 80
All sourcesNASA NTRSDOE OSTI
NASA NTRS2012

Broadband Spectroscopy Using Two Suzaku Observations of the HMXB GX 301-2

We present the analysis of two Suzaku observations of GX 301-2 at two orbital phases after the periastron passage. Variations in the column density of the line-of-sight absorber are observed, consistent with accretion from a clumpy wind. In addition to a CRSF, multiple fluorescence emission lines were detected in both observations. The variations in the pulse profiles and the CRSF throughout the pulse phase have a signature of a magnetic dipole field. Using a simple dipole model we calculated the expected magnetic field values for different pulse phases and were able to extract a set of geometrical angles, loosely constraining the dipole geometry in the neutron star. From the variation of the CRSF width and energy, we found a geometrical solution for the dipole, making the inclination consistent with previously published values.

Suchy, Slawomir↗
NASA NTRS2018

Li(+)-ligand Binding Energies and the Effect of Ligand Fluorination on the Binding Energies

The Li(+)-ligand binding energies are computed for seven ligands and their perfluoro analogs using Density Functional Theory. The bonding is mostly electrostatic in origin. Thus the size of the binding energy tends to correlate with the ligand dipole moment, however, the charge-induced dipole contribution can be sufficiently large to affect the dipole-binding energy correlation. The perfluoro species are significantly less strongly bound than their parents, because the electron withdrawing power of the fluorine reduces the ligand dipole moment.

Charles W Bauschlicher↗
NASA NTRSDate not supplied

Correlated Electromagnetic Levitation Actuator: A Reaction Sphere Based Attitude Control System

To address problems experienced by current reaction wheels and control moment gyroscopebased attitude control systems (ACS), researchers at NASA’s Marshall Space Flight Center have begun developing a reaction sphere actuator based on correlated electromagnetic levitation that will be immune to destructive bearing friction, momentum saturation, and gimbal lock. The Correlated Electromagnetic Levitation Actuator (CELA) advances the state of the art of reaction sphere ACSs by employing the concept of correlated magnetics. It is a frictionless, direct-drive reaction sphere that harnesses a unique technology with an array of applications across multiple disciplines. Correlated electromagnets function in a manner that is analogous to a matched filter; the convolution of two signals is peaked at the index representing the greatest match. For CELA, the signals are the patterns of magnetic flux density as a function of position. The magnitude of the convolution equates to an attractive or repulsive force, and these forces can be azimuthal or radial. The development of CELA is based in four distinct disciplines: Advanced Manufacturing, Prototype Development, Electromagnetic Modeling, and Controls. We are developing novel manufacturing techniques required to build arrays of permanent and electromagnet dipoles on curved surfaces. To print the permanent magnetic array, we have developed a probe with pyramidal magnets that will reside on a robotic arm to induce localized magnetic fields on a surface. The probe also includes the ability to erase dipole patterns from a permanent magnet by heating the surface to its Curie temperature. A number of test articles and prototypes have been developed using additive manufacturing methods. These prototypes have included hemispherical motors to test the drive algorithm, and a levitation test bed that demonstrates a magnetic bearing method based on attractive magnetic forces and ratiometric Hall effect sensors. We developed an array of electromagnetic dipoles on a printed circuit board (PCB) with individual H-bridges controlling each coil. This device created various flux density patterns and we measured their magnetic fields using a custom Hall effect 3-D probe and a LabVIEW virtual instrument. These data will serve as a benchmark for characterizing the accuracy of future models. Current work is focused on modeling the magnetic fields of our prototype arrays using COMSOL Finite Element Analysis and verifying the model against our test data. Accurate modeling will allow us to quickly test new patterns of electromagnets and their macro behavior. Eventually, the magnetic field models will be implemented in our controls simulations to facilitate precise control of the reaction sphere. Initial model results agree with field measurements to within 1 G (5% of measured flux density). Currently, we are testing different material properties of the electromagnets and their magnetic fields and thermal effects. These results will be used to refine the design of the electromagnetic dipoles. Our control efforts have centered on developing commutation, levitation, and field pattern shaping hardware in the form of breadboards and PCBs with software running on a local microcontroller. In addition, our partners developed MATLAB Simulink models to demonstrate a PID controller thatmitigates disturbance forces resulting from the interaction of drive and levitation magnetics. Finally, we have designed a three-axis test stand that will be used in future work to demonstrate CELA’s orientation control capability.

controls↗
NASA NTRSDate not supplied

Correlated Electromagnetic Levitation Actuator: A Reaction Sphere-Based Attitude Control System

To address problems experienced by current reaction wheels and control moment gyroscopebased attitude control systems (ACS), researchers at National Aeronautics and Space Administration’s (NASA’s) Marshall Space Flight Center (MSFC) have begun developing a reaction sphere actuator based on correlated electromagnetic levitation that will be immune to destructive bearing friction, momentum saturation, and gimbal lock. The Correlated Electromagnetic Levitation Actuator (CELA) advances the state of the art of reaction sphere ACSs by employing the concept of correlated magnetics. It is a frictionless, direct-drive reaction sphere that harnesses a unique technology with an array of applications across multiple disciplines. Correlated electromagnets function in a manner that is analogous to a matched filter; the convolution of two signals is peaked at the index representing the greatest match. For CELA, the signals are the patterns of magnetic flux density as a function of position. The magnitude of the convolution equates to an attractive or repulsive force, and these forces can be azimuthal or radial. The development of CELA is based in four distinct disciplines: Advanced Manufacturing, Prototype Development, Electromagnetic Modeling, and Controls. We are developing novel manufacturing techniques required to build arrays of permanent and electromagnet dipoles on curved surfaces. To print the permanent magnetic array, we have developed a probe with pyramidal magnets that will reside on a robotic arm to induce localized magnetic fields on a surface. We have also used high temperature ovens to erase dipole patterns from a permanent magnet by heating the surface to its Curie temperature. A number of test articles and prototypes have been developed using additive manufacturing methods. These prototypes have included hemispherical motors to test the drive algorithm, and a levitation test bed that demonstrates a magnetic bearing method based on attractive magnetic forces and ratiometric Hall effect sensors. We developed an array of electromagnetic dipoles on a printed circuit board (PCB) with individual H-bridges controlling each coil. This device created various flux density patterns and we measured their magnetic fields using a custom Hall effect 3-D probe and a LabVIEW virtual instrument. These data will serve as a benchmark for characterizing the accuracy of future models. Current work is focused on modeling the magnetic fields of our prototype arrays using COMSOL finite element analysis (FEA) and verifying the model against our test data. Accurate modeling will allow us to quickly test new patterns of electromagnets and their macro behavior. Eventually, the magnetic field models will be implemented in our controls simulations to facilitate precise control of the reaction sphere. Initial model results agree with field measurements to within 1 G (5% of measured flux density). Currently, we are testing different material properties of the electromagnets and their magnetic fields and thermal effects. These results will be used to refine the design of the electromagnetic dipoles. Our control efforts have centered on developing commutation, levitation, and field pattern shaping hardware in the form of breadboards and PCBs with software running on a local microcontroller. In addition, our partners developed MATLAB Simulink models to demonstrate a PID controller that mitigates disturbance forces resulting from the interaction of drive and levitation magnetics. Finally, we have designed a three-axis test stand that will be used in future work to demonstrate CELA’s orientation control capability.

reaction sphere↗
NASA NTRS2018

Quantitative validation of Ames IR intensity and new line lists for (32/33/34)S(16)O2, (32)S(18)O2 and (16)O(32)S(18)O

The quality of Ames-296K SO2 Infrared (IR) line list intensities is first validated by quantitative exploration of several dipole moment surfaces (DMSs) and partition sum convergence. The DMSs are computed with several of Dunning’s correlation-consistent basis sets and their vibrational dependence are compared to the empirical model derived from Stark effect experiments reported by D. Patel, D. Margolese, and T.R. Dykea [J.Chem.Phys. 70, 2740 (1979)]. The effective dipole deviations from the DMS adopted in the Ames IR lists is 0.2-0.4% for vibrational states up to 3v3. The vibrational dependence of the dipole moment is also in good agreement, except for nv1. Partition sum convergence at 296K is confirmed by new calculations with rotational quantum number J up to 150 and upper state E’ up to 8000 cm-1. The isotopologue consistency of the Ames IR line lists is superior relative to the regular Effective Hamiltonian (EH) models and Effective Dipole Moment (EDM) models. The v1+v2 and v2+v3 intensity consistency check reveals the recently reported experimental intensities need significant improvement or re-analysis. After the accuracy, convergence, and isotopologue consistency have been confirmed, the theoretical Ames-296K intensities are combined with the experimental line positions or EH models that experimental spectroscopists published after 2009. Three high-resolution IR line sets are reported for the (32/33/34)S(16)O2, (32)S(18)O2 and (16)O(32)S(18)O isotopologues: (1) the “New Lines Sets” include experimentally measured line positions; (2) the “Expanded Line Sets” include possible transitions among new rovibrational levels assigned in experiments and ground state (GS) levels predicted by reliable EH models; (3) the “Ames + MARVEL Sets” include possible transitions among all those levels reported in a recent MARVEL analysis. [Tóbiás et al, JQSRT 208, 152 (2018)]. Compared to the limited data in High-resolution TRANsmission molecular absorption database (HITRAN), these line sets have significantly improved the data coverage up to 4000 cm-1. Some missing bands can be traced to the unpublished experimental data. The isotopologue consistency of these line sets will help identify the uncertainties and defects in the experimental EH and EDM models. These line sets are good candidates for the next HITRAN update, if line shape parameters are available. The line sets can be downloaded from supplementary files or from the Ames Molecular Spectroscopic Database at http://huang.seti.org.

Xinchuan Huang↗
DOE OSTI2018

Method and apparatus for quantum information processing using entangled neutral-atom qubits

A method for preparing an entangled quantum state of an atomic ensemble is provided. The method includes loading each atom of the atomic ensemble into a respective optical trap; placing each atom of the atomic ensemble into a same first atomic quantum state by impingement of pump radiation; approaching the atoms of the atomic ensemble to within a dipole-dipole interaction length of each other; Rydberg-dressing the atomic ensemble; during the Rydberg-dressing operation, exciting the atomic ensemble with a Raman pulse tuned to stimulate a ground-state hyperfine transition from the first atomic quantum state to a second atomic quantum state; and separating the atoms of the atomic ensemble by more than a dipole-dipole interaction length.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Electrostatic contribution from solvent in modulating single-walled carbon nanotube association

We perform all-atom molecular dynamics simulations to compute the potential of mean force (PMF) between two (10,10) single-walled carbon nanotubes solvated in pure nonpolarizable SPC/E and polarizable TIP4P-FQ water, at various temperatures. In general, the reversible work required to bring two nanotubes from a dissociated state (free energy reference) to contact state (free energy minimum) is more favorable and less temperature-dependent in TIP4P-FQ than in SPC/E water models. In contrast, molecular properties and behavior of water such as the spatially-resolved water number density (intertube, intratube, or outer regions), for TIP4P-FQ are more sensitive to temperature than SPC/E. Decomposition of the solvent-induced PMF into different spatial regions suggests that TIP4P-FQ has stronger temperature dependence; the opposing destabilizing/stabilizing contributions from intertube water and more distal water balance each other and suppress the temperature dependence of total association free energy. Further investigation of hydrogen bonding network in intertube water reveals that TIP4P-FQ retains fewer hydrogen bonds than SPC/E, which correlates with the lower water number density in this region. This reduction of hydrogen bonds affects the intertube water dipoles. As the intertube volume decreases, TIP4P-FQ dipole moment approaches the gas phase value; the distribution of dipole magnitude also becomes narrower due to less average polarization/perturbation from other water molecules. Our results imply that the reduction of water under confinement may seem trivial, but underlying effects to structure and free energetics are non-negligible.

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

Dipolar correlations in liquid water

We present an analysis of the dipolar correlations in water as a function of temperature and density and in the presence of simple ionic solutes, carried out using molecular dynamics simulations and empirical potentials. We show that the dipole-dipole correlation function of the liquid exhibits sizable oscillations over nanodomains of about 1.5 nm radius, with several isosbestic points as a function of temperature; the size of the nanodomains is nearly independent on temperature and density, between 240 and 400 K and 0.9 and 1.3 g/cm{sup 3}, but it is substantially affected by the presence of solvated ions. In the same range of thermodynamic conditions, the decay time (τ) of the system dipole moment varies by a factor of about 30 and 1.5, as a function of temperature and density, respectively. At 300 K, we observed a maximum in τ as a function of density, and a corresponding shallow maximum in the tetrahedral order parameter, in a range where the diffusion coefficient, the pressure and the dielectric constant increase monotonically.

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

Polarisabilities of long conjugated chain molecules with density functional response methods: The role of coupled and uncoupled response

The longitudinal component of the dipole-dipole polarisability of polyacetylene molecules containing 4 to 20 carbon atoms has been calculated with density-functional theory (DFT) response methods. In order to analyse the effect of the uncoupled and coupled contributions to the response matrix, a number of different sets of orbitals were combined with different approximations for the Hessian matrix. This revealed a surprising result: a qualitatively correct increase of the polarisability with the chain length can already be reproduced on the uncoupled level if the response matrix is constructed from Hartree-Fock (HF) or exact-exchange (EXX) DFT orbitals. The nonlocal HF and the local EXX exchange potentials both produce a displacement of charge from the chain ends to the centre of the polyacetylene molecule compared to DFT methods using standard exchange-correlation potentials. In this way, the reduced increase of the transition dipole moments along the molecular axis counteracts the decrease of the occupied-virtual orbital energy gaps and leads to a linear dependence of the polarisabilities (normalised by the number of carbon atoms) on the chain length. A new DFT response approach is tested which utilises unitary transformed Hartree-Fock orbitals as input and which resolves the failure of standard DFT response methods.

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

Frequency-dependent local field factors in dielectric liquids by a polarizable force field and molecular dynamics simulations

A force field model for calculating local field factors, i.e. the linear response of the local electric field for example at a nucleus in a molecule with respect to an applied electric field, is discussed. It is based on a combined charge-transfer and point-dipole interaction model for the polarizability, and thereby it includes two physically distinct terms for describing electronic polarization: changes in atomic charges arising from transfer of charge between the atoms and atomic induced dipole moments. A time dependence is included both for the atomic charges and the atomic dipole moments and if they are assumed to oscillate with the same frequency as the applied electric field, a model for frequency-dependent properties are obtained. Furthermore, if a life-time of excited states are included, a model for the complex frequency-dependent polariability is obtained including also information about excited states and the absorption spectrum. We thus present a model for the frequency-dependent local field factors through the first molecular excitation energy. It is combined with molecular dynamics simulations of liquids where a large set of configurations are sampled and for which local field factors are calculated. We are normally not interested in the average of the local field factor but rather in configurations where it is as high as possible. In electrical insulation, we would like to avoid high local field factors to reduce the risk for electrical breakdown, whereas for example in surface-enhanced Raman spectroscopy, high local field factors are desired to give dramatically increased intensities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Atomic partial charges on CH{sub 3}NH{sub 3}PbI{sub 3} from first-principles electronic structure calculations

We calculated the partial charges in methylammonium (MA) lead-iodide perovskite CH{sub 3}NH{sub 3}PbI{sub 3} in its different crystalline phases using different first-principles electronic charge partitioning approaches, including the Bader, ChelpG, and density-derived electrostatic and chemical (DDEC) schemes. Among the three charge partitioning methods, the DDEC approach provides chemically intuitive and reliable atomic charges for this material, which consists of a mixture of transition metals, halide ions, and organic molecules. The DDEC charges are also found to be robust against the use of hybrid functionals and/or upon inclusion of spin–orbit coupling or dispersive interactions. We calculated explicitly the atomic charges with a special focus on the dipole moment of the MA molecules within the perovskite structure. The value of the dipole moment of the MA is reduced with respect to the isolated molecule due to charge redistribution involving the inorganic cage. DDEC charges and dipole moment of the organic part remain nearly unchanged upon its rotation within the octahedral cavities. Our findings will be of both fundamental and practical importance, as the accurate and consistent determination of the atomic charges is important in order to understand the average equilibrium distribution of the electrons and to help in the development of force fields for larger scale atomistic simulations to describe static, dynamic, and thermodynamic properties of the material.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

H{sub 2} X{sup 1}Σ{sub g}{sup +}−c{sup 3}Π{sub u} Excitation by Electron Impact: Energies, Spectra, Emission Yields, Cross-sections, and H(1s) Kinetic Energy Distributions

The c{sup 3}Π{sub u} state of the hydrogen molecule has the second largest triplet-state excitation cross-section, and plays an important role in the heating of the upper thermospheres of outer planets by electron excitation. Precise energies of the H{sub 2}, D{sub 2}, and HD c{sup 3}Π{sub u}{sup −}(v,N) levels are calculated from highly accurate ab initio potential energy curves that include relativistic, radiative, and empirical non-adiabatic corrections. The emission yields are determined from predissociation rates and refined radiative transition probabilities. The excitation function and excitation cross-section of the c{sup 3}Π{sub u} state are extracted from previous theoretical calculations and experimental measurements. The emission cross-section is determined from the calculated emission yield and the extracted excitation cross-section. The kinetic energy (E {sub k}) distributions of H atoms produced via the predissociation of the c{sup 3}Π{sub u} state, the c{sup 3}Π{sub u}{sup −} – b{sup 3}Σ{sub u}{sup +} dissociative emission by the magnetic dipole and electric quadrupole, and the c{sup 3}Π{sub u} – a{sup 3}Σ{sub g}{sup +} – b{sup 3}Σ{sub u}{sup +} cascade dissociative emission by the electric dipole are obtained. The predissociation of the c{sup 3}Π{sub u}{sup +} and c{sup 3}Π{sub u}{sup −} states both produce H(1s) atoms with an average E {sub k} of ∼4.1 eV/atom, while the c{sup 3}Π{sub u}{sup −} – b{sup 3}Σ{sub u}{sup +} dissociative emissions by the magnetic dipole and electric quadrupole give an average E {sub k} of ∼1.0 and ∼0.8 eV/atom, respectively. The c{sup 3}Π{sub u} – a{sup 3}Σ{sub g}{sup +} – b{sup 3}Σ{sub u}{sup +} cascade and dissociative emission gives an average E {sub k} of ∼1.3 eV/atom. On average, each H{sub 2} excited to the c{sup 3}Π{sub u} state in an H{sub 2}-dominated atmosphere deposits ∼7.1 eV into the atmosphere while each H{sub 2} directly excited to the a{sup 3}Σ{sub g}{sup +} and d{sup 3}Π{sub u} states contribute ∼2.3 and ∼3.3 eV, respectively, to the atmosphere. The spectral distribution of the calculated continuum emission arising from the X{sup 1}Σ{sub g}{sup +} – c{sup 3}Π{sub u} excitation is significantly different from that of direct a{sup 3}Σ{sub g}{sup +} or d{sup 3}Π{sub u} excitations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

SOLAR CYCLE 25: ANOTHER MODERATE CYCLE?

Surface flux transport simulations for the descending phase of Cycle 24 using random sources (emerging bipolar magnetic regions) with empirically determined scatter of their properties provide a prediction of the axial dipole moment during the upcoming activity minimum together with a realistic uncertainty range. The expectation value for the dipole moment around 2020 (2.5 ± 1.1 G) is comparable to that observed at the end of Cycle 23 (about 2 G). The empirical correlation between the dipole moment during solar minimum and the strength of the subsequent cycle thus suggests that Cycle 25 will be of moderate amplitude, not much higher than that of the current cycle. However, the intrinsic uncertainty of such predictions resulting from the random scatter of the source properties is considerable and fundamentally limits the reliability with which such predictions can be made before activity minimum is reached.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Covalent surface modification of gallium arsenide photocathodes for water splitting in highly acidic electrolyte

Efficient water splitting using light as the only energy input requires stable semiconductor electrodes with favorable energetics for the water-oxidation and proton-reduction reactions. Strategies to tune electrode potentials using molecular dipoles adsorbed to the semiconductor surface have been pursued for decades but are often based on weak interactions and quickly react to desorb the molecule under conditions relevant to sustained photoelectrolysis. Here, we show that covalent attachment of fluorinated, aromatic molecules to p-GaAs(1 0 0) surfaces can be employed to tune the photocurrent onset potentials of p-GaAs(1 0 0) photocathodes and reduce the external energy required for water splitting. Results indicate that initial photocurrent onset potentials can be shifted by nearly 150 mV in pH -0.5 electrolyte under 1 Sun (1000 W m -2 ) illumination resulting from the covalently bound surface dipole. Furthermore, X-ray photoelectron spectroscopy analysis reveals that the covalent molecular dipole attachment is not robust under extended 50 h photoelectrolysis, the modified surface delays arsenic oxide formation that results in a p-GaAs(1 0 0) photoelectrode operating at a sustained photocurrent density of -20.5 mA cm -2 within -0.5 V of the reversible hydrogen electrode.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Solvent Dependence on Structure and Electronic Properties of 7-(Diethylamino) - 2H -1- Benzopyran-2- one (C-466) Laser Dye

In this work, we studied influences on the absorption and fluorescence emission spectra of coumarin-4066 (C-466) with different solvent polarity scale. The spectral shifts reflect the effect of the equilibrium solvents association across the energized solute particle, which adjusts inertially as a result of quick charge realignment upon radiative deactivation to the lowest electronic state. The dipole moments of C-466 are determined by employing the Bakhshiev, Kawski-Chamma-Viallet, Lippert-Mataga and McRae relations. The results from all these methods are, excited state dipole moment of C-466 is higher than the ground state dipole moments and which indicates molecule is less polar in the ground state. Theoretical analysis was also carried out by Density Functional theory (DFT and TD –DFT) employing the BECKE-1998 (exchange)/STO-6G basic set in ethanol solvent and in vacuum medium. The HOMO-LUMO, Solvent Accessible Surfaces (SAS) and Molecular Electrostatic Potential (MEP) were analysed to acquire additional knowledge of the molecular arrangement and electronic properties of C-466. These photophysical properties suggest delineation can be mauled for laying out new luminescent tests for various solvents microenvironment.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Substituent Dependent Optical Properties of p-phenyl Substituted ethenyl-E-thiophenes

Various electron donor and acceptor substituted (NO{sub 2}, CN, Cl, H, OCH{sub 3}, NH{sub 2}) p-phenyl ethenyl-E- thiophenes (1–6) were synthesized and substituent dependent optical properties (dipole moment, transition dipole moment, oscillator strength, optical band gap, hyperpolarizability) were studied using Solvatochromism and Density functional theory. It is shown that thiophene acts as a weak electron donor in presence of an electron withdrawing p-phenyl substituent (NO{sub 2}, CN, Cl), whereas thiophene acts as a weak electron acceptor in presence of an electron donating p-phenyl substituent (OCH{sub 3}, NH{sub 2}). In comparison to ethenyl thiophene 4, the HOMO-LUMO energy band gap is decreased upon increasing the electron donating or electron withdrawing capacity of p-phenyl substituent. From the excited state dipole moment calculation, it is shown that the excited state is highly dipolar for nitro and amino compounds 1 and 6, whereas compounds 2–5 show a non-polar excited state. As compared to the ethenyl thiophene 4, the first hyperpolarizability (β) increases upon substitution either with a strong electron withdrawing or strong electron donating p-phenyl substituent. A large β value is found for p-nitro phenyl ethenyl-E-thiophene and p-amino phenyl ethenyl-E- thiophene. Overall, these studies provide useful information in understanding the optical properties of phenyl and heterocyclic based ethenyl systems.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Nuclear chiral doublet bands data tables

Since the prediction of nuclear chirality in 1997, tremendous progresses both theoretically and experimentally have been achieved. Experimentally, 59 chiral doublet bands in 47 chiral nuclei (including 8 nuclei with multiple chiral doublets) have been reported in A∼80, 100, 130, and 190 mass regions. The spins, parities, energies, ratios of the magnetic dipole transition strengths to the electric quadrupole transition strengths, and related references for these nuclei are compiled and listed. For these nuclei with the magnetic dipole transition strengths and the electric quadrupole transition strengths measured, the corresponding results are given. A brief discussion is provided after the presentation of energy E, energy difference ΔE, energy staggering parameter S(I), rotational frequency ω, kinematic moment of inertia J{sup (1)}, dynamic moment of inertia J{sup (2)}, and ratio of the magnetic dipole transition strength to the electric quadrupole transition strength B(M1)∕B(E2) versus spin I in each mass region.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Electronic coarse graining enhances the predictive power of molecular simulation allowing challenges in water physics to be addressed

One key factor that limits the predictive power of molecular dynamics simulations is the accuracy and transferability of the input force field. Force fields are challenged by heterogeneous environments, where electronic responses give rise to biologically important forces such as many-body polarisation and dispersion. The importance of polarisation in the condensed phase was recognised early on, as described by Cochran in 1959 [Philosophical Magazine 4 (1959) 1082–1086] [32]. Currently in molecular simulation, dispersion forces are treated at the two-body level and in the dipole limit, although the importance of three-body terms in the condensed phase was demonstrated by Barker in the 1980s [Phys. Rev. Lett. 57 (1986) 230–233] [72]. One approach for treating both polarisation and dispersion on an equal basis is to coarse grain the electrons surrounding a molecular moiety to a single quantum harmonic oscillator (cf. Hirschfelder, Curtiss and Bird 1954 [The Molecular Theory of Gases and Liquids (1954)] [37]). The approach, when solved in strong coupling beyond the dipole limit, gives a description of long-range forces that includes two- and many-body terms to all orders. In the last decade, the tools necessary to implement the strong coupling limit have been developed, culminating in a transferable model of water with excellent predictive power across the phase diagram. Transferability arises since the environment automatically identifies the important long range interactions, rather than the modeler through a limited set of expressions. Here, we discuss the role of electronic coarse-graining in predictive multiscale materials modelling and describe the first implementation of the method in a general purpose molecular dynamics software: QDO-MD. - Highlights: • Electronic coarse graining unites many-body dispersion and polarisation beyond the dipole limit. • It consists of replacing the electrons of a molecule using a quantum harmonic oscillator, called a Quantum Drude Oscillator. • We present the first general implementation of Quantum Drude Oscillators in the molecular dynamics package QDO-MD. • We highlight the successful construction of a new, transferable molecular model of water: QDO-water. - Graphical abstract:.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗