Electrochemistry at the Nanoscale: The Force Dimension
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Using Skyline to Analyze Data-Containing Liquid Chromatography, Ion Mobility Spectrometry, and Mass Spectrometry Dimensions
Recent advances in ion mobility spectrometry (IMS) have illustrated its power in determining the structural characteristics of a molecule, especially when coupled with other separations dimensions such as liquid chromatography (LC) and mass spectrometry (MS). However, these three separation techniques together greatly complicate data analyses, making better informatics tools essential for assessing the resulting data. In this manuscript, Skyline was adapted to analyze LC-IMS-CID-MS data from numerous instrument vendor datasets and determine the effect of adding the IMS dimension into the normal LC-MS molecular pipeline. For the initial evaluation, a tryptic digest of bovine serum albumin (BSA) was spiked into a yeast protein digest at seven different concentrations, and Skyline was able to rapidly analyze the MS and CID-MS data for 38 of the BSA peptides. Calibration curves for the precursor and fragment ions were assessed with and without the IMS dimension. In all cases, addition of the IMS dimension removed noise from co-eluting peptides with close m/z values, resulting in calibration curves with greater linearity and lower detection limits. This study presents an important informatics development since to date LC-IMS-CID-MS data from the different instrument vendors is often assessed manually and cannot be analyzed quickly. Because these evaluations require days for the analysis of only a few target molecules in a limited number of samples, it is unfeasible to evaluate hundreds of targets in numerous samples. Thus, this study showcases Skyline’s ability to work with the multidimensional LC-IMS-CID-MS data and provide biological and environmental insights rapidly. .
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
Optimizing moderator dimensions for neutron scattering at the spallation neutron source
In this work, we investigate the effect of neutron moderator dimensions on the performance of neutron scattering instruments at the Spallation Neutron Source (SNS). In a recent study of the planned second target station at the SNS facility, we have found that the dimensions of a moderator play a significant role in determining its surface brightness. A smaller moderator may be significantly brighter over a smaller viewing area. One of the immediate implications of this finding is that for modern neutron scattering instrument designs, moderator dimensions and brightness have to be incorporated as an integrated optimization parameter. Here, we establish a strategy of matching neutron scattering instruments with moderators using analytical and Monte Carlo techniques. In order to simplify our treatment, we group the instruments into two broad categories: those with natural collimation and those that use neutron guide systems. For instruments using natural collimation, the optimal moderator selection depends on the size of the moderator, the sample, and the moderator brightness. The desired beam divergence only plays a role in determining the distance between sample and moderator. For instruments using neutron optical systems, the smallest moderator available that is larger than the entrance dimension of the closest optical element will perform the best (assuming, as is the case here that smaller moderators are brighter)
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
Fractal dimension of cohesive sediment flocs at steady state under seven shear flow conditions
The morphological properties of kaolin flocs were investigated in a Couette-flow experiment at the steady state under seven shear flow conditions (shear rates of 5.36, 9.17, 14, 24, 31, 41 and 53 s -1 ). These properties include a one-dimensional (1-D) fractal dimension (D 1 ), a two-dimensional (2-D) fractal dimension (D 2 ), a perimeter-based fractal dimension (D pf ) and an aspect ratio (AR). They were calculated based on the projected area (A), equivalent size, perimeter (P) and length (L) of the major axis of the floc determined through sample observation and an image analysis system. The parameter D 2 , which characterizes the relationship between the projected area and the length of the major axis using a power function, A ∝ L D 2 , increased from 1.73 ± 0.03, 1.72 ± 0.03, and 1.75 ± 0.04 in the low shear rate group (G = 5.36, 9.17, and 14 s -1 ) to 1.92 ± 0.03, 1.82 ± 0.02, 1.85 ± 0.02, and 1.81 ± 0.02 in the high shear rate group (24, 31, 41 and 53 s -1 ), respectively. The parameter D 1 characterizes the relationship between the perimeter and length of the major axis by the function P ∝ L D 1 and decreased from 1.52 ± 0.02, 1.48 ± 0.02, 1.55 ± 0.02, and 1.63 ± 0.02 in the low shear group (5.36, 9.17, 14 and 24 s -1 ) to 1.45 ± 0.02, 1.39 ± 0.02, and 1.39 ± 0.02 in the high shear group (31, 41 and 53 s -1 ), respectively. The results indicate that with increasing shear rates, the flocs become less elongated and that their boundary lines become tighter and more regular, caused by more breakages and possible restructurings of the flocs. The parameter D pf , which is related to the perimeter and the projected area through the function , decreased as the shear rate increased almost linearly. The parameter AR, which is the ratio of the length of the major axis and equivalent diameter, decreased from 1.56, 1.59, 1.53 and 1.51 in the low shear rate group to 1.43, 1.47 and 1.48 in the high shear rate group. These changes in D pf and AR show that the flocs become less convoluted and more symmetrical and that their boundaries become smoother and more regular in the high shear rate group than in the low shear rate group due to breakage and possible restructuring processes. To assess the effects of electrolyte and sediment concentration, 0.1 mol/L calcium chloride (CaCl 2 ) and initial sediment concentration from 7.87 × 10 -5 to 1.57 × 10 -5 were used in this preliminary study. The addition of electrolyte and increasing sediment concentration could produce more symmetrical flocs with less convoluted and simpler boundaries. In addition, some new information on the temporal variation of the median size of the flocs during the flocculation process is presented.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Fractal dimensions of jammed packings with power-law particle size distributions in two and three dimensions
Static structure factors are computed for large-scale, mechanically stable, jammed packings of frictionless spheres (three dimensions) and disks (two dimensions) with broad, power-law size dispersity characterized by the exponent -β. Here, the static structure factor exhibits diverging power-law behavior for small wave numbers, allowing us to identify a structural fractal dimension d f . In three dimensions, d f ≈ 2.0 for 2.5≤ β ≤ 3.8, such that each of the structure factors can be collapsed onto a universal curve. In two dimensions, we instead find 1.0≲ d f ≲1.34 for 2.1≤ β ≤ 2.9. Furthermore, we show that the fractal behavior persists when rattler particles are removed, indicating that the long-wavelength structural properties of the packings are controlled by the large particle backbone conferring mechanical rigidity to the system. A numerical scheme for computing structure factors for triclinic unit cells is presented and employed to analyze the jammed packings.
97 MATHEMATICS AND COMPUTING↗
Approximate Green’s Function Coupled Cluster A Method Employing Effective Dimension Reduction
The Green’s function coupled cluster (GFCC) method, originally proposed in the early 1990s, is a powerful many-body tool for computing and analyzing the electronic structures of molecular structures and periodic systems, especially when electrons are strongly correlated. However, in order for the GFCC method to become an approach that can be routinely used in the electronic structure calculations, more robust linear algebraic techniques and approximations need to be employed to reduce its extremely high computational overhead. In our recent studies, we showed that the GFCC equation can be numerically solved by seeking solutions of multiple linear systems in the frequency regime of interest, which can be easily distributed in a massively parallel environment, and broaden the avenue for more state-of-the-art numerical linear algebraic tools associated with multiple linear systems to be kicked in to this field. In the present pursuit of this practice, we show a successful application of model order reduction (MOR) techniques in the GFCC framework. Briefly speaking, for a frequency regime of interest that requires a high resolution of spectral function, instead of solving GFCC linear equation in the original dimension for every single frequency point, an easily-solvable linear system model with reduced dimension can be built upon projecting the original GFCC linear system into a subspace, from which the interpolation and extrapolation can give a reasonable approximation to the results of the original GFCC linear equations. Here, we show that the subspace can be properly constructed in an iterative manner from the auxiliary vectors of the GFCC linear equations at some select frequencies inside the frequency regime. During the iterations, the quality of the subspace, as well as the linear system model, can be systematically improved. The approach is tested in this work in terms of the efficiency and accuracy of computing spectral functions for some typical molecular systems including carbon monoxide, 1,3-butadiene, benzene, and adenine molecules. As a byproduct, the high quality linear system model is also found to be able to provide high quality initial guess for the existing linear solver to improve the convergence performance.
Peng, Bo↗
Flavor ratios of extragalactic neutrinos and neutrino shortcuts in extra dimensions
The recent measurement of high energy extragalactic neutrinos by the IceCube Collaboration has opened a new window to probe non-standard neutrino properties. Among other effects, sterile neutrino altered dispersion relations (ADRs) due to shortcuts in an extra dimension can significantly affect astrophysical flavor ratios. We discuss two limiting cases of this effect, first active-sterile neutrino oscillations with a constant ADR potential and second an MSW-like resonant conversion arising from geodesics oscillating around the brane in an asymmetrically warped extra dimension. We demonstrate that the second case has the potential to suppress significantly the flux of specific flavors such as ν{sub μ} or ν{sub τ} at high energies.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Electroweak sphaleron with dimension-six operators
New physics at the TeV scale can affect the dynamics of the electroweak phase transition in many ways. In this paper, we evaluate its impact on the rate of baryon-number violation via sphaleron transitions. We parameterize the effect of new physics with dimension-6 operators, and we use the Newton-Kantorovich method to numerically solve the resulting equations of motion. Depending on the sign of the coefficient of the dimension-6 operators, their presence can either increase or decrease the sphaleron energy at the level of a few percent, parametrically of order m$2\atop{W}$/Λ 2 where Λ is the scale suppressing the dimension-6 operator. Lastly, the baryon-number washout condition, typically written as v c /T c >1, is directly proportional to the sphaleron energy, and we discuss how the presence of dimension-6 operators can affect electroweak baryogenesis.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Anomalous dimensions and non-gaussianity
Here, we analyze the signatures of inflationary models that are coupled to interacting field theories, a basic class of multifield models also motivated by their role in providing dynamically small scales. Near the squeezed limit of the bispectrum, we find a simple scaling behavior determined by operator dimensions, which are constrained by the appropriate unitarity bounds. Specifically, we analyze two simple and calculable classes of examples: conformal field theories (CFTs), and large-N CFTs deformed by relevant time-dependent double-trace operators. Together these two classes of examples exhibit a wide range of scalings and shapes of the bispectrum, including nearly equilateral, orthogonal and local non-Gaussianity in different regimes. Along the way, we compare and contrast the shape and amplitude with previous results on weakly coupled fields coupled to inflation. This signature provides a precision test for strongly coupled sectors coupled to inflation via irrelevant operators suppressed by a high mass scale up to ~ 10 3 times the inflationary Hubble scale.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Interface- and discontinuity-aware numerical schemes for plasma 3-T radiation diffusion in two and three dimensions
A set of numerical schemes is developed for two- and three-dimensional time-dependent 3-T radiation diffusion equations in systems involving multi-materials. To resolve sub-cell structure, interface reconstruction is implemented within any cell that has more than one material. Therefore, the system of 3-T radiation diffusion equations is solved on two- and three-dimensional polyhedral meshes. The focus of the development is on the fully coupling between radiation and material, the treatment of nonlinearity in the equations, i.e., in the diffusion terms and source terms, treatment of the discontinuity across cell interfaces in material properties, the formulations for both transient and steady states, the property for large time steps, and second order accuracy in both space and time. The discontinuity of material properties between different materials is correctly treated based on the governing physics principle for general polyhedral meshes and full nonlinearity. The treatment is exact for arbitrarily strong discontinuity. The scheme is fully nonlinear for the full nonlinearity in the 3-T diffusion equations. Three temperatures are fully coupled and are updated simultaneously. The scheme is general in two and three dimensions on general polyhedral meshes. The features of the scheme are demonstrated through numerical examples for transient problems and steady states. The effects of some simplifications of numerical schemes are also shown through numerical examples, such as linearization, simple average of diffusion coefficient, and approximate treatment for the coupling between radiation and material.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Dimension-independent likelihood-informed MCMC
Many Bayesian inference problems require exploring the posterior distribution of high-dimensional parameters that represent the discretization of an underlying function. This work introduces a family of Markov chain Monte Carlo (MCMC) samplers that can adapt to the particular structure of a posterior distribution over functions. Two distinct lines of research intersect in the methods developed here. First, we introduce a general class of operator-weighted proposal distributions that are well defined on function space, such that the performance of the resulting MCMC samplers is independent of the discretization of the function. Second, by exploiting local Hessian information and any associated low-dimensional structure in the change from prior to posterior distributions, we develop an inhomogeneous discretization scheme for the Langevin stochastic differential equation that yields operator-weighted proposals adapted to the non-Gaussian structure of the posterior. The resulting dimension-independent and likelihood-informed (DILI) MCMC samplers may be useful for a large class of high-dimensional problems where the target probability measure has a density with respect to a Gaussian reference measure. Two nonlinear inverse problems are used to demonstrate the efficiency of these DILI samplers: an elliptic PDE coefficient inverse problem and path reconstruction in a conditioned diffusion.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Study of plasma meniscus and beam halo in negative ion sources using three dimension in real space and three dimension in velocity space particle in cell model
Our previous study by two dimension in real space and three dimension in velocity space-particle in cell model shows that the curvature of the plasma meniscus causes the beam halo in the negative ion sources. The negative ions extracted from the periphery of the meniscus are over-focused in the extractor due to the electrostatic lens effect, and consequently become the beam halo. The purpose of this study is to verify this mechanism with the full 3D model. It is shown that the above mechanism is essentially unchanged even in the 3D model, while the fraction of the beam halo is significantly reduced to 6%. This value reasonably agrees with the experimental result.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Reduced dimension rovibrational variational calculations of the S{sub 1} state of C{sub 2}H{sub 2}. II. The S{sub 1} rovibrational manifold and the effects of isomerization
Reduced dimension variational calculations have been performed for the rovibrational level structure of the S{sub 1} state of acetylene. The state exhibits an unusually complicated level structure, for various reasons. First, the potential energy surface has two accessible conformers, trans and cis. The cis conformer lies about 2700 cm{sup −1} above the trans, and the barrier to cis-trans isomerization lies about 5000 cm{sup −1} above the trans minimum. The trans vibrations ν{sub 4} (torsion) and ν{sub 6} (asym. bend) interact very strongly by Darling-Dennison and Coriolis resonances, such that their combination levels and overtones form polyads with unexpected structures. Both conformers exhibit very large x{sub 36} cross-anharmonicity since the pathway to isomerization is a combination of ν{sub 6} and ν{sub 3} (sym. bend). Near the isomerization barrier, the vibrational levels show an even-odd K-staggering of their rotational levels as a result of quantum mechanical tunneling through the barrier. The present calculations address all of these complications, and reproduce the observed K-structures of the bending and C–C stretching levels with good qualitative accuracy. It is expected that they will assist with the assignment of the irregular patterns near the isomerization barrier.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Self-consistent one dimension in space and three dimension in velocity kinetic trajectory simulation model of magnetized plasma-wall transition
We have developed a self-consistent 1d3v (one dimension in space and three dimension in velocity) Kinetic Trajectory Simulation (KTS) model, which can be used for modeling various situations of interest and yields results of high accuracy. Exact ion trajectories are followed, to calculate along them the ion distribution function, assuming an arbitrary injection ion distribution. The electrons, on the other hand, are assumed to have a cut-off Maxwellian velocity distribution at injection and their density distribution is obtained analytically. Starting from an initial guess, the potential profile is iterated towards the final time-independent self-consistent state. We have used it to study plasma sheath region formed in presence of an oblique magnetic field. Our results agree well with previous works from other models, and hence, we expect our 1d3v KTS model to provide a basis for the studying of all types of magnetized plasmas, yielding more accurate results.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Photoacoustic effect generated by moving optical sources: Motion in one dimension
Although the photoacoustic effect is typically generated by pulsed or amplitude modulated optical beams, it is clear from examination of the wave equation for pressure that motion of an optical source in space will result in the production of sound as well. Here, the properties of the photoacoustic effect generated by moving sources in one dimension are investigated. The cases of a moving Gaussian beam, an oscillating delta function source, and an accelerating Gaussian optical sources are reported. The salient feature of one-dimensional sources in the linear acoustic limit is that the amplitude of the beam increases in time without bound.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Decay rates of Gaussian-type I-balls and Bose-enhancement effects in 3+1 dimensions
I-balls/oscillons are long-lived spatially localized lumps of a scalar field which may be formed after inflation. In the scalar field theory with monomial potential nearly and shallower than quadratic, which is motivated by chaotic inflationary models and supersymmetric theories, the scalar field configuration of I-balls is approximately Gaussian. If the I-ball interacts with another scalar field, the I-ball eventually decays into radiation. Recently, it was pointed out that the decay rate of I-balls increases exponentially by the effects of Bose enhancement under some conditions and a non-perturbative method to compute the exponential growth rate has been derived. In this paper, we apply the method to the Gaussian-type I-ball in 3+1 dimensions assuming spherical symmetry, and calculate the partial decay rates into partial waves, labelled by the angular momentum of daughter particles. We reveal the conditions that the I-ball decays exponentially, which are found to depend on the mass and angular momentum of daughter particles and also be affected by the quantum uncertainty in the momentum of daughter particles.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
On partially massless theory in 3 dimensions
We analyze the first-order formulation of the ghost-free bigravity model in three-dimensions known as zwei-dreibein gravity. For a special choice of parameters, it was argued to have an additional gauge symmetry and give rise to a partially massless theory. We provide a thorough canonical analysis and identify that whether the theory becomes partially massless depends on the form of the stability condition of the secondary constraint responsible for the absence of the ghost. Generically, it is found to be an equation for a Lagrange multiplier implying that partially massless zwei-dreibein gravity does not exist. However, for special backgrounds this condition is identically satisfied leading to the presence of additional symmetries, which however disappear at quadratic order in perturbations.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Search for contact interactions and large extra dimensions in dilepton events from pp collisions at root s=7 TeV with the ATLAS detector
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72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗