Global Best Fit Research Articles

Automatic fitting of multiple-field solid-state NMR spectra

The NMR lineshapes produced by half-integer quadrupolar nuclei are sensitive to 11 distinct fit parameters per inequivalent site. To date, automatic fitting routines have failed to replace manual parameter insertion and evaluation due to the importance of local minima and the need for fitting multiple-field magic-angle spinning (MAS) and static spectra simultaneously. Herein we introduce a new tool, AMES-Fit (Automatic Multiple Experiment Simulation and Fitting), to automatically find the global best-fit simulation parameters for a series of multiple-field NMR lineshapes. AMES-Fit uses an adaptive step size random search algorithm to dynamically probe parameter space and requires minimal human input. The best fits are obtained in a few minutes of computation time that would otherwise have required several person-hours of work. The program is freely available and open-source.

An integration protocol for aligning intraoral scans to facial scans using the nasal geometry reference in a fully dentate patient.

Advanced digital technologies have rapidly been integrated into prosthodontics to improve the digital workflow for prosthetic rehabilitation. The integration of 3D datasets acquired from various imaging sources such as intraoral scanners and facial optical scanners allows the creation of virtual patients to perform presurgical simulation and prosthetic rehabilitation. The presented technique introduced a straightforward protocol for aligning intraoral scans (Trios 4, 3Shape) to optical face scans (Face Hunter, Zirkonzahn) using a global best-fit algorithm of 3D evaluation software (GOM Inspect). Nasal geometry data were used as the matching reference to produce virtual dental patients. This integration protocol ensured that the intraoral scanner (Trios 4, 3Shape) was used not only to scan dental arches but also used effectively to scan the nose. These scans along with professional facial scans can be successfully aligned to produce virtual dental patients. As only a single fully dentate patient case with an alignment deviation of 243.6 µm was used, further research to evaluate the accuracy of this protocol is needed.

Neutrino mass ordering determination through combined analysis with JUNO and KM3NeT/ORCA

The determination of neutrino mass ordering (NMO) is one of the prime goals of several neutrino experiments. KM3NeT/ORCA and JUNO are two next-generation neutrino oscillation experiments both aiming at addressing this question. ORCA can determine the NMO by probing Earth matter effects on the oscillation of atmospheric neutrinos in the GeV energy range. JUNO, on the other hand, is sensitive to the NMO by investigating the interference effects of fast oscillations in the reactor electron antineutrino spectrum at medium baseline. This contribution presents the potential of determining the NMO through a combined analysis of JUNO and ORCA data. When measuring the Δm312 with a wrong ordering assumption, the best-fit values are different between the two experiments. This tension, together with good constraints on the Δm312 measurement by both experiments, enhances the combined NMO sensitivity beyond the simple sum of their sensitivities. The analysis shows that a 5 σ significance is reachable in less than 2 years of data taking with both experiments for true normal neutrino mass ordering, assuming current global best-fit values of the oscillation parameters, while 6 years will be needed for any other parameter set.

Combined sensitivity of JUNO and KM3NeT/ORCA to the neutrino mass ordering

This article presents the potential of a combined analysis of the JUNO and KM3NeT/ORCA experiments to determine the neutrino mass ordering. This combination is particularly interesting as it significantly boosts the potential of either detector, beyond simply adding their neutrino mass ordering sensitivities, by removing a degeneracy in the determination of ∆ {m}_{31}^2 between the two experiments when assuming the wrong ordering. The study is based on the latest projected performances for JUNO, and on simulation tools using a full Monte Carlo approach to the KM3NeT/ORCA response with a careful assessment of its energy systematics. From this analysis, a 5σ determination of the neutrino mass ordering is expected after 6 years of joint data taking for any value of the oscillation parameters. This sensitivity would be achieved after only 2 years of joint data taking assuming the current global best-fit values for those parameters for normal ordering.

Discovery, TESS Characterization, and Modeling of Pulsations in the Extremely Low-mass White Dwarf GD 278

Abstract We report the discovery of pulsations in the extremely low-mass (ELM), likely helium-core white dwarf GD 278 via ground- and space-based photometry. GD 278 was observed by the Transiting Exoplanet Survey Satellite (TESS) in Sector 18 at a 2 minute cadence for roughly 24 days. The TESS data reveal at least 19 significant periodicities between 2447 and 6729 s, one of which is the longest pulsation period ever detected in a white dwarf. Previous spectroscopy found that this white dwarf is in a 4.61 hr orbit with an unseen >0.4 M ⊙ companion and has T eff = 9230 ± 100 K and log g = 6.627 ± 0.056 , which corresponds to a mass of 0.191 ± 0.013 M ⊙. Patterns in the TESS pulsation frequencies from rotational splittings appear to reveal a stellar rotation period of roughly 10 hr, making GD 278 the first ELM white dwarf with a measured rotation rate. The patterns inform our mode identification for asteroseismic fits, which, unfortunately, do not reveal a global best-fit solution. Asteroseismology reveals two main solutions roughly consistent with the spectroscopic parameters of this ELM white dwarf, but with vastly different hydrogen-layer masses; future seismic fits could be further improved by using the stellar parallax. GD 278 is now the tenth known pulsating ELM white dwarf; it is only the fifth known to be in a short-period binary, but is the first with extended, space-based photometry.

Neutrino mass ordering determination through combined analysis with JUNO and KM3NeT/ORCA

The neutrino mass ordering (NMO) is one of the fundamental questions in neutrino physics. KM3NeT/ORCA and JUNO are two neutrino oscillation experiments both aiming at measuring the NMO with different approaches: ORCA with atmospheric neutrinos traversing the Earth and JUNO with reactor neutrinos. This contribution presents the potential of determining the NMO through a combined analysis of JUNO and ORCA data. In a joint fit, the NMO sensitivity is enhanced beyond the simple sum of the sensitivities of each experiment due to the tension between the respective Δm 31 2 best fit values obtained when the wrong ordering is assumed, together with good constraints on this parameter measurement by both experiments. From this analysis, we expect the true NMO to be determined with 5σ significance after 1–2 years of data taking by both experiments for the current global best-fit values of the oscillation parameters, while maximally 6 years will be needed for any other parameter set.

Upward Transition Probabilities B(E2)↑ Properties Study of Even-Even <sup>104-114</sup>Ru Nuclei

In this research work, the upward transition probabilities for the transition levels, 0+ → 2+, 2+ → 4+, 4+ → 6+ and 6+ → 8+ levels of even-even neutron rich 104-114Ru isotopes have been calculated by using the Global Best Fit (GBF) method. In addition, the associated parameters such as, Quadrupole moment and Deformation parameter of even-even 104-114Ru have been calculated. The dependency of these nuclear parameters shows the nuclear magic number tendency.

Impact of RGE-induced μ−τ reflection symmetry breaking on the effective Majorana neutrino mass in 0νββ decay

We make an attempt to study the impact of renormalization-group equations (RGE) induced $\mu-\tau$ reflection symmetry breaking on the effective Majorana neutrino mass $ |\langle m\rangle_{ee} | $ in neutrinoless double beta ($ 0\nu\beta \beta $) decay. At present, the $ 0\nu\beta \beta $ decay serves as a unique process to address the Majorana nature of massive neutrinos. The rate of such decay process depends on $ |\langle m\rangle_{ee} | $. On the other hand, $\mu-\tau$ reflection symmetry predicts $ \theta_{23} = 45^\circ$ and $ \delta = \pm 90^\circ $ together with trivial values of the Majorana CP-phases ($ \rho, \sigma $). Moreover, based on the recent global best-fit values which prefer higher octant of $ \theta_{23} $ and third quadrant of $ \delta $, it is hard to believe the exactness of such symmetry. Also, any non-trivial values of $ \rho, \sigma $ may have some significant impact on $ |\langle m\rangle_{ee} | $. In this context, we study the spontaneous breaking of the symmetry via one-loop RGE-running from a superhigh energy scale ($\Lambda_{\mu \tau} $) down to the electroweak scale ($ \Lambda_{\rm EW} $). Given the broken symmetry, we perform some systematic analysis for $ |\langle m\rangle_{ee} | $ in substantial detail. Further, we also extend this analysis for other lepton-number violating effective Majorana masses.

Galaxy rotation curves in modified gravity models

In this work, we investigate the possibility that the galaxy rotation curves can be explained in the framework of modified gravity models that introduce a Yukawa term in the gravitational potential. We include dark matter and assume that the fifth-force couples differently to dark matter and to baryons. We aim at constraining the modified gravity parameters β and λ, that is, the strength and the range of the Yukawa fifth force, respectively, using a set of 40 galaxy rotation curves data from the SPARC catalogue. We include baryonic gas, disk and bulge components, along with a NFW halo of dark matter. Each galaxy rotation curve is modeled with three free parameters, beside the two global Yukawa parameter. We find that the inclusion of the Yukawa term improves the χ2 from 680.75 to 536.23 for 655 degrees of freedom. As global best-fit we obtain β = 0.34±0.04 and λ = 5.61±0.91kpc and a dark matter content on average 20% smaller than without the Yukawa term. The Bayesian evidence in favor of a NFW profile plus Yukawa term is higher than 8σ with respect to the standard gravity parametrization.

Shallow shear-wave velocity profiles and site response characteristics from microtremor array measurements in Metro Manila, the Philippines

This paper presents the outcome of reconnaissance surveys in metropolitan Manila (Metro Manilla), the Philippines, with the aim of mapping shallow shear-wave velocity structures. Metro Manila is a seismically active and densely populated region that is in need of detailed investigation of the subsurface structures, to assess local site effects in seismic hazard estimation. We conducted microtremor array observations and used the spatial autocorrelation method to estimate the shear-wave profiles at 32 sites in major geological settings in Metro Manila. We applied a hybrid genetic simulated annealing algorithm to invert phase velocity data from the spatial autocorrelation method to generate shear-wave velocity models near the global best-fit solution. The comparison between the inferred shear-wave velocity profiles and PS logging showed good agreement in terms of the fundamental mode of Rayleigh waves and site responses. Then, we utilised the inferred shear-wave velocity profiles to compute the site amplifications with reference to the motion in engineering bedrock. Subsequently, the site amplifications have been grouped, based on NEHRP site classes. The amplification factor has also been compared with the average shear-wave velocity of the upper 30 m at each site, to produce a power-law regression equation that can be used as a starting basis for further site-effects evaluation in the metropolis.

Analysis and elimination of a bias in targeted molecular dynamics simulations of conformational transitions: application to calmodulin.

The popular targeted molecular dynamics (TMD) method for generating transition paths in complex biomolecular systems is revisited. In a typical TMD transition path, the large-scale changes occur early and the small-scale changes tend to occur later. As a result, the order of events in the computed paths depends on the direction in which the simulations are performed. To identify the origin of this bias, and to propose a method in which the bias is absent, variants of TMD in the restraint formulation are introduced and applied to the complex open ↔ closed transition in the protein calmodulin. Due to the global best-fit rotation that is typically part of the TMD method, the simulated system is guided implicitly along the lowest-frequency normal modes, until the large spatial scales associated with these modes are near the target conformation. The remaining portion of the transition is described progressively by higher-frequency modes, which correspond to smaller-scale rearrangements. A straightforward modification of TMD that avoids the global best-fit rotation is the locally restrained TMD (LRTMD) method, in which the biasing potential is constructed from a number of TMD potentials, each acting on a small connected portion of the protein sequence. With a uniform distribution of these elements, transition paths that lack the length-scale bias are obtained. Trajectories generated by steered MD in dihedral angle space (DSMD), a method that avoids best-fit rotations altogether, also lack the length-scale bias. To examine the importance of the paths generated by TMD, LRTMD, and DSMD in the actual transition, we use the finite-temperature string method to compute the free energy profile associated with a transition tube around a path generated by each algorithm. The free energy barriers associated with the paths are comparable, suggesting that transitions can occur along each route with similar probabilities. This result indicates that a broad ensemble of paths needs to be calculated to obtain a full description of conformational changes in biomolecules. The breadth of the contributing ensemble suggests that energetic barriers for conformational transitions in proteins are offset by entropic contributions that arise from a large number of possible paths.

Dissipationless collapse, weak homology and central cores of elliptical galaxies

By means of high-resolution N-body simulations we revisited the dissipationless collapse scenario for galaxy formation. We considered both single-component collapses and collapses of a cold stellar distribution in a live dark matter halo. Single-component collapses lead to stellar systems whose projected profiles are fitted very well by the Sersic R^(1/m) law with 3.6 < m < 8. The stellar end-products of collapses in a dark matter halo are still well described by the R^(1/m) law, but with 1.9 < m < 12, where the lowest m values are obtained when the halo is dominant. In all the explored cases the profiles at small radii deviate from their global best-fit R^(1/m) model, being significantly flatter. The break-radius values are comparable with those measured in `core' elliptical galaxies, and are directly related to the coldness of the initial conditions. The dissipationless collapse of initially cold stellar distributions in pre-existing dark matter haloes may thus have a role in determining the observed weak homology of elliptical galaxies.

STRUCTURE DETERMINATION OF THE 1 × 1GaN(0001) SURFACE BY QUANTITATIVE LOW ENERGY ELECTRON DIFFRACTION

A quantitative structural determination of the Ga-polar 1×1 (0001) surface of GaN is performed by quantitative low energy electron diffraction (LEED). The global best-fit structure is obtained by a new frozen LEED approach connected to a simulated annealing algorithm. The global minimization frozen (GMF) LEED search finds that the ordered structure consists of 1 ML of Ga adatoms at atop sites above Ga-terminated bilayers. The Ga adatoms are bonded with a Ga–Ga bond length of 2.51 Å. The spacings within surface bilayers show a weak oscillatory trend, with the outmost bilayer thickness expanding to 0.72 Å and the next bilayer thickness contracting to 0.64 Å, compared to the bulk thickness of 0.65 Å. The interlayer spacing between the first and second bilayers is 1.89 Å, while the next interlayer spacing is 1.94 Å, compared to the bulk value of 1.95 Å. These results are compared with data from other theoretical and experimental studies.

The solar neutrino problem after the first results from KamLAND

The first results from the KamLAND experiment have provided confirmational evidence for the Large Mixing Angle (LMA) MSW solution to the solar neutrino problem. We do a global analysis of solar and the recently announced KamLAND data (both rate and spectrum) and investigate its effect on the allowed region in the $\Delta m^2-\tan^2\theta$ plane. The best-fit from a combined analysis which uses the KamLAND rate plus global solar data comes at $\Delta m^2 = 6.06 \times 10^{-5}$ eV $^2$ and $\tan^2\theta=0.42$, very close to the global solar best-fit, leaving a large allowed region within the global solar LMA contour. The inclusion of the KamLAND spectral data in the global fit gives a best-fit $\Delta m^2 = 7.15 \times 10^{-5}$ eV $^2$ and $\tan^2\theta=0.42$ and constrains the allowed areas within LMA, leaving essentially two allowed zones. Maximal mixing though allowed by the KamLAND data alone is disfavored by the global solar data and remains disallowed at about $3\sigma$. The LOW solution is now ruled out at about 5$\sigma$ w.r.t. the LMA solution.