The problem of a metal impurity in an oxide: ab-initio study of electronic and structural properties of Cd in Rutile TiO2

In this work we undertake the problem of a transition metal impurity in an oxide. We present an ab-initio study of the relaxations introduced in TiO2 when a Cd impurity replaces substitutionally a Ti atom. Using the Full-Potential Linearized-Augmented-Plane-Wave method we obtain relaxed structures for different charge states of the impurity and computed the electric-field gradients (EFGs) at the Cd site. We find that EFGs, and also relaxations, are dependent on the charge state of the impurity. This dependence is very remarkable in the case of the EFG and is explained analyzing the electronic structure of the studied system. We predict fairly anisotropic relaxations for the nearest oxygen neighbors of the Cd impurity. The experimental confirmation of this prediction and a brief report of these calculations have recently been presented [P.R.L. 89, 55503 (2002)]. Our results for relaxations and EFGs are in clear contradiction with previous studies of this system that assumed isotropic relaxations and point out that no simple model is viable to describe relaxations and the EFG at Cd in TiO2 even approximately.Comment: 11 pages, 8 figures, Revtex 4, published in Physical Review

Analysis of hybrid separation schemes for levulinic acid separation by process intensification and assessment of thermophysical properties impact

From the time levulinic acid was listed as one of the top-12 building blocks for the sugars-high value compounds conversion, the interest in this compound increased. As part of its possible production route, the definition of viable separation schemes appears of paramount importance in the overall development of levulinic acid exploitation. Hybrid sequences where liquid-liquid extraction is followed by distillation were considered proving how the direct and direct-indirect separation schemes appeared to be the best alternatives in terms of total annual cost and environmental impact. These alternatives were further analyzed to improve their design by complementing the process simulator database with thermophysical experimental values. After obtaining a reliable design for the hybrid direct and direct-indirect configurations used as benchmarks, two intensified al-ternatives were generated. The first intensified configuration is classified as thermodynamically equivalent sequence, while the second one includes a divided wall column. For both, it was achieved a reduction of the total annual cost of 11% without any penalty for the environmental impact compared to the reference case

Progress and status of APEmille

We report on the progress and status of the APEmille project: a SIMD parallel computer with a peak performance in the TeraFlops range which is now in an advanced development phase. We discuss the hardware and software architecture, and present some performance estimates for Lattice Gauge Theory (LGT) applications.Comment: Talk presented at LATTICE97, 3 pages, Late

Daptomycin Resistant Staphylococcus aureus Clinical Strain With Novel Non-synonymous Mutations in the mprF and vraS Genes:A New Insight Into Daptomycin Resistance

Objectives: Daptomycin (DAP) resistance in Staphylococcus aureus is uncommon but there are increasing reports of the emergence of resistance during DAP therapy. Most clinical DAP-resistant S. aureus isolates investigated carried mutations in the mprF gene. The aim of this study was to identify mutations between a clinical pair of methicillin-susceptible S. aureus (MSSA) isolates (DAP-susceptible and DAP-resistant). Additionally, the activity of genes previously associated with DAP resistance was assessed. Materials and Methods: Two MSSA isolates from patient with left-sided endocarditis were analyzed by whole genome sequencing (WGS) and reverse transcription-quantitative real-time PCR (RT-qPCR). The first isolate, DAP-susceptible, was obtained before initiation of treatment and the second isolate, DAP-resistant, was recovered after 4 weeks of DAP therapy. Results: Comparison of complete genomes of DAP-susceptible and its DAP-resistant variant identified two non-synonymous and one synonymous mutations. The non-synonymous mutations consisted of a S829L substitution in mprF and a T331I substitution in vraS. The RT-qPCR experiments revealed an increased expression of vraS, dltA, mprF, and sceD genes in DAP-resistant variant. Strikingly, the expression of dltA and mprF genes was significantly downregulated by DAP. Conclusion: The mprF and vraS genes were previously associated with DAP resistance, however, none of the mutations described in this study had been previously identified and linked to DAP resistance. Moreover, we provide a new insight into the DAP action on S. aureus, in which the expression of key genes in DAP resistance is decreased by the antibiotic

Full-Body Radiographic Analysis of Postoperative Deviations From Age-Adjusted Alignment Goals in Adult Spinal Deformity Correction and Related Compensatory Recruitment.

Background: Full-body stereographs for adult spinal deformity (ASD) have enhanced global deformity and lower-limb compensation associations. The advent of age-adjusted goals for classic ASD parameters (sagittal vertical axis, pelvic tilt, spino-pelvic mismatch [PI-LL]) has enabled individualized evaluation of successful versus failed realignment, though these remain to be radiographically assessed postoperatively. This study analyzes pre- and postoperative sagittal alignment to quantify patient-specific correction against age-adjusted goals, and presents differences in compensation in patients whose postoperative profile deviates from targets. Methods: Single-center retrospective review of ASD patients ≥ 18 years with biplanar full-body stereographic x-rays. Inclusion: ≥ 4 levels fused, complete baseline and early (≤ 6-month) follow-up imaging. Correction groups generated at postoperative visit for actual alignment compared to age-adjusted ideal values for pelvic tilt, PI-LL, and sagittal vertical axis derived from clinically relevant formulas. Patients that matched exact ± 10-year threshold for age-adjusted targets were compared to unmatched cases (undercorrected or overcorrected). Comparison of spinal alignment and compensatory mechanisms (thoracic kyphosis, hip extension, knee flexion, ankle flexion, pelvic shift) across correction groups were performed with ANOVA and paired Results: The sagittal vertical axis, pelvic tilt, and PI-LL of 122 patients improved at early postoperative visits ( Conclusions: Global alignment cohort improvements were observed, and when comparing actual to age-adjusted alignment, undercorrections recruited pelvic and lower-limb flexion to compensate. Level of Evidence: 3

Bioluminescence intensity modeling and sampling strategy optimization

Author Posting. © American Meteorological Society 2005. This article is posted here by permission of American Meteorological Society for personal use, not for redistribution. The definitive version was published in Journal of Atmospheric and Oceanic Technology 22 (2005): 1267–1281, doi:10.1175/JTECH1760.1.The focus of this paper is on the development of methodology for short-term (1–3 days) oceanic bioluminescence (BL) predictions and the optimization of spatial and temporal bioluminescence sampling strategies. The approach is based on predictions of bioluminescence with an advection–diffusion–reaction (tracer) model with velocities and diffusivities from a circulation model. In previous research, it was shown that short-term changes in some of the salient features in coastal bioluminescence can be explained and predicted by using this approach. At the same time, it was demonstrated that optimization of bioluminescence sampling prior to the forecast is critical for successful short-term BL predictions with the tracer model. In the present paper, the adjoint to the tracer model is used to study the sensitivity of the modeled bioluminescence distributions to the sampling strategies for BL. The locations and times of bioluminescence sampling prior to the forecast are determined by using the adjoint-based sensitivity maps. The approach is tested with bioluminescence observations collected during August 2000 and 2003 in the Monterey Bay, California, area. During August 2000, BL surveys were collected during a strong wind relaxation event, while in August 2003, BL surveys were conducted during an extended (longer than a week) upwelling-favorable event. The numerical bioluminescence predictability experiments demonstrated a close agreement between observed and model-predicted short-term spatial and temporal changes of the coastal bioluminescence.This work has been supported by the Ocean Optics and Biology and Physical Oceanography Programs of the Office of Naval Research. Shulman’s support is through the NRL “Use of a Circulation Model to Enhance Predictability of Bioluminescence in the Coastal Ocean” project sponsored by the Office of Naval Research

Mucinous breast cancer: A narrative review of the literature and a retrospective tertiary single-centre analysis

We reviewed literature and our data to find out mucinous breast cancer's overall survival (OS), disease free survival (DFS) and if there are differences between pure mucinous breast cancer and mixed mucinous breast cancer in terms of OS and DFS

Results of the Search for Strange Quark Matter and Q-balls with the SLIM Experiment

The SLIM experiment at the Chacaltaya high altitude laboratory was sensitive to nuclearites and Q-balls, which could be present in the cosmic radiation as possible Dark Matter components. It was sensitive also to strangelets, i.e. small lumps of Strange Quark Matter predicted at such altitudes by various phenomenological models. The analysis of 427 m^2 of Nuclear Track Detectors exposed for 4.22 years showed no candidate event. New upper limits on the flux of downgoing nuclearites and Q-balls at the 90% C.L. were established. The null result also restricts models for strangelets propagation through the Earth atmosphere.Comment: 14 pages, 11 EPS figure