Sensitivity Analysis of Wave-equation Tomography: A Multi-scale Approach

Earthquakes, viewed as passive sources, or controlled sources, like explosions, excite seismic body waves in the earth. One detects these waves at seismic stations distributed over the earth’s surface. Wave-equation tomography is derived from cross correlating, at each station, data simulated in a reference model with the observed data, for a (large) set of seismic events. The times corresponding with the maxima of these cross correlations replace the notion of residual travel times used as data in traditional tomography. Using first-order perturbation, we develop an analysis of the mapping from a wavespeed contrast (between the “true” and reference models) to these maxima. We develop a construction using curvelets, while establishing a connection with the geodesic X-ray transform. We then introduce the adjoint mapping, which defines the imaging of wavespeed variations from “finite-frequency travel time” residuals. The key underlying component is the construction of the Fréchet derivative of the solution to the seismic Cauchy initial value problem in wavespeed models of limited smoothness. The construction developed in this paper essentially clarifies how a wavespeed model is probed by the method of wave-equation tomography.     

Structural preferences of single-walled silica nanostructures: nanospheres and chemically stable nanotubes

Structural preferences of single-walled and coordinatively saturated spherical and tubular nanostructures of silica have been determined by ab initio calculations. Two families of spherical (SiO2)n clusters derived from Platonic solids and Archimedean polyhedra are depicted, with n ranging from 4-120. The analogue of a truncated icosidodecahedron, Ih-symmetric Si120O240, is favored in energy, closely followed by the Ih-symmetric Si60O120-truncated icosahedron. The silica nanotubes derived from spherical clusters are capped by Si2O2 rings, whereas the tubular section consists of single oxygen bridges. Periodic studies performed with open-ended silica nanotubes and the alpha-quartz polymorph of silica, along with a comparisons to fullerenes and carbon nanotubes, suggest that tubes with diameters of approximately 1 nm should be chemically stable.     

Coarse-grained model for phospholipid/cholesterol bilayer

We construct a coarse-grained (CG) model for dipalmitoylphosphatidylcholine (DPPC)/cholesterol bilayers and apply it to large-scale simulation studies of lipid membranes. Our CG model is a two-dimensional representation of the membrane, where the individual lipid and sterol molecules are described by pointlike particles. The effective intermolecular interactions used in the model are systematically derived from detailed atomic-scale molecular dynamics simulations using the Inverse Monte Carlo technique, which guarantees that the radial distribution properties of the CG model are consistent with those given by the corresponding atomistic system. We find that the coarse-grained model for the DPPC/cholesterol bilayer is substantially more efficient than atomistic models, providing a speedup of approximately eight orders of magnitude. The results are in favor of formation of cholesterol-rich and cholesterol-poor domains at intermediate cholesterol concentrations, in agreement with the experimental phase diagram of the system. We also explore the limits of the coarse-grained model, and discuss the general validity and applicability of the present approach.     

XPS and electroluminescence studies on SrS1−xSex and ZnS1−xSex thin films deposited by atomic layer deposition technique

SrS_1−xSe_x and ZnS_1−xSe_x thin films were deposited by the atomic layer deposition (ALD) technique using elemental selenium as the Se source, thus avoiding use of H₂Se or organometallic selenium compounds. X-ray diffraction (XRD) analysis showed that the films were solid solutions and X-ray photoelectron spectroscopy (XPS) data showed that the surface of both ZnS_1−xSe_x and SrS_1−xSe_x were covered with an oxide and carbon-containing contaminants from exposure to air. The oxidation of SrS_1−xSe_x extended into the film and peak shifts from sulfate were found on the surface. Luminance measurements showed that emission intensity of the ZnS_1−xSe_x:Mn alternating current thin film electroluminescent (ACTFEL) devices at fixed voltage was almost the same as that of the ZnS:Mn device, while emission intensity of the SrS_1−xSe_x:Ce devices decreased markedly as compared to the SrS:Ce device. Emission colors of the devices were altered only slightly due to selenium addition.     

Luminescent bacteria-based sensing method for methylmercury specific determination

A bacterial biosensor method for the selective determination of a bioavailable organomercurial compound, methylmercury, is presented. A recombinant luminescent whole-cell bacterial strain responding to total mercury content in samples was used. The bacterial cells were freeze-dried and used as robust, reagent-like compounds, without batch-to-batch variations. In this bacteria-based sensing method, luciferase is used as a reporter, which requires no substrate additions, therefore allowing homogenous, real-time monitoring of the reporter gene expression. A noninducible, constitutively light-producing control bacterial strain was included in parallel for determining the overall cytotoxicity of the samples. The specificity of the total mercury sensor Escherichia coli MC1061 (pmerRBlux) bacterial resistance system toward methylmercury is due to a coexpressed specific enzyme, organomercurial lyase. This enzyme mediates the cleavage of the carbon–mercury bond of methylmercury to yield mercury ions, which induce the reporter genes and produce a self-luminescent cell. The selective analysis of methylmercury with the total mercury strain is achieved by specifically chelating the inorganic mercury species from the sample using an optimized concentration of EDTA as a chelating agent. After the treatment with the chelating agent, a cross-reactivity of 0.2% with ionic mercury was observed at nonphysiological ionic mercury concentrations (100 nM). The assay was optimized to be performed in 3 h but results can already be read after 1 h incubation. Total mercury strain E. coli MC1061 (pmerRBlux) has been shown to be highly sensitive and capable of determining methylmercury at a subnanomolar level in optimized assay conditions with a very high dynamic range of two decades. The limit of detection of 75 ng/l (300 pM) allows measurement of methylmercury even from natural samples.     

Oxidomolybdenum(VI) complexes with atrane-type [O3N] ligands

Dioxomolybdenum(VI) complex [MoO₂Cl₂(dmso)₂] reacts with a series of tetradentate O₃N-type aminoalcohol–bisphenol ligands to form oxomolybdenum(VI) complexes of type [MoOCl(Lⁿ)]. The reaction of H₃L¹ produces [MoOCl(L¹)] as two separable isomers, whereas the reaction of H₃L² or H₃L³ yields a single product. The X-ray analyses of cis- and trans-[MoOCl(L¹)] reveal that the complexes are formed of monomeric molecules. The ligands have tetradentate coordination through three oxygen donors and one nitrogen donor, which is located trans to the terminal oxo group. The sixth coordination site is occupied by a chloro ligand.     

Reverse Hölder inequalities for singular parabolic equations near the boundary

We show that weak solutions to a singular parabolic partial differential equation globally belong to a higher Sobolev space than assumed a priori. To this end, we prove that the gradients satisfy a reverse Hölder inequality near the boundary. The results extend to singular parabolic systems as well. Motivation for studying reverse Hölder inequalities comes partly from applications to regularity theory.     

Dynamic MR imaging of brain tumors in low field using undersampled projection reconstruction

A new application of the projection reconstruction method was developed, enabling dynamic T(1)-weighted contrast-enhanced magnetic resonance image (MRI) of brain tumors in a low-field imager. Two undersampled projection reconstruction spin echo sequences were implemented in an open low-field (0.23-T) MR imager, one with 64 and another with 42 projections in [0,pi], repetition time 150 ms, echotime 15 ms, and six slices were used in both sequences. The possibility of using these sequences to image dynamic contrast enhancement of brain tumors was studied in laboratory experiments and in two patient cases, one with fibrotic and the other with meningothelial meningioma. The laboratory experiments showed a nearly linear response in signal intensity to the concentration of gadopentetate dimeglumine in purified water up to 1.25 mM. Increasing concentrations up to 5.0 mM did not significantly affect the signal intensity, though starting from 3.0 mM concentration T(2) shortening decreased intensities slightly. The patient cases showed results consistent with an earlier study performed in a high-field imager. The results show that the studied sequences can be used to follow dynamic contrast enhancement in a low-field imager.     

Systematic comparison of force fields for microscopic simulations of NaCl in aqueous solutions: diffusion, free energy of hydration, and structural properties

In this article we compare different force fields that are widely used (Gromacs, Charmm-22/x-Plor, Charmm-27, Amber-1999, OPLS-AA) in biophysical simulations containing aqueous NaCl. We show that the uncertainties of the microscopic parameters of, in particular, sodium, and, to a lesser extent, chloride, translate into large differences in the computed radial-distribution functions. This uncertainty reflect the incomplete experimental knowledge of the structural properties of ionic aqueous solutions at finite molarity. We discuss possible implications on the computation of potential of mean force and effective potentials.