Chemical Raman Enhancement of Organic Adsorbates on Metal Surfaces

Using a combination of first-principles theory and experiments, we provide a quantitative explanation for chemical contributions to surface-enhanced Raman spectroscopy for a well-studied organic molecule, benzene thiol, chemisorbed on planar Au(111) surfaces. With density functional theory calculations of the static Raman tensor, we demonstrate and quantify a strong mode-dependent modification of benzene thiol Raman spectra by Au substrates. Raman active modes with the largest enhancements result from stronger contributions from Au to their electron-vibron coupling, as quantified through a deformation potential, a well-defined property of each vibrational mode. A straightforward and general analysis is introduced that allows extraction of chemical enhancement from experiments for specific vibrational modes; measured values are in excellent agreement with our calculations.Comment: 5 pages, 4 figures and Supplementary material included as ancillary fil

A performance comparison of the contiguous allocation strategies in 3D mesh connected multicomputers

The performance of contiguous allocation strategies can be significantly affected by the distribution of job execution times. In this paper, the performance of the existing contiguous allocation strategies for 3D mesh multicomputers is re-visited in the context of heavy-tailed distributions (e.g., a Bounded Pareto distribution). The strategies are evaluated and compared using simulation experiments for both First-Come-First-Served (FCFS) and Shortest-Service-Demand (SSD) scheduling strategies under a variety of system loads and system sizes. The results show that the performance of the allocation strategies degrades considerably when job execution times follow a heavy-tailed distribution. Moreover, SSD copes much better than FCFS scheduling strategy in the presence of heavy-tailed job execution times. The results also show that the strategies that depend on a list of allocated sub-meshes for both allocation and deallocation have lower allocation overhead and deliver good system performance in terms of average turnaround time and mean system utilization

Traveling Granular Segregation Patterns in a Long Drum Mixer

Mixtures of granular media often exhibit size segregation along the axis of a partially-filled, horizontal, rotating cylinder. Previous experiments have observed axial bands of segregation that grow from concentration fluctuations and merge in a manner analogous to spinodal decomposition. We have observed that a new dynamical state precedes this effect in certain mixtures: bi-directional traveling waves. By preparing initial conditions, we found that the wave speed decreased with wavelength. Such waves appear to be inconsistent with simple PDE models which are first order in time.Comment: 11 page

Interactive Software System Developed to Study How Icing Affects Airfoil Performance (Phase 1 Results)

SmaggIce (Surface Modeling and Grid Generation for Iced Airfoils), which is being developed at the NASA Glenn Research Center at Lewis Field, is an interactive software system for data probing, boundary smoothing, domain decomposition, and structured grid generation and refinement. All these steps are required for aerodynamic performance prediction using structured, grid-based computational fluid dynamics (CFD), as illustrated in the following figure. SmaggIce provides the underlying computations to perform these functions, as well as a graphical user interface to control and interact with them, and graphics to display the results

Paradoxical upgrading reaction in extra-pulmonary tuberculosis: association with vitamin D therapy

SETTING: Glasgow, Scotland, UK. BACKGROUND: Paradoxical reactions in tuberculosis (TB) are a notable example of our incomplete understanding of host-pathogen interactions during anti-tuberculosis treatment. OBJECTIVES: To determine risk factors for a TB paradoxical reaction, and specifically to assess for an independent association with vitamin D use. DESIGN: Consecutive human immunodeficiency virus (HIV) negative adult patients treated for extra-pulmonary TB were identified from an Extended Surveillance of Mycobacterial Infections database. In our setting, vitamin D was variably prescribed for newly diagnosed TB patients. A previously published definition of paradoxical TB reaction was retrospectively applied to, and data on all previously described risk factors were extracted from, centralised electronic patient records. The association with vitamin D use was assessed using multivariate logistic regression. RESULTS: Of the 249 patients included, most had TB adenopathy; 222/249 had microbiologically and/or histologically confirmed TB. Vitamin D was prescribed for 57/249 (23%) patients; 37/249 (15%) were classified as having paradoxical reactions. Younger age, acid-fast bacilli-positive invasive samples, multiple disease sites, lower lymphocyte count and vitamin D use were found to be independent risk factors. CONCLUSION: We speculate that vitamin D-mediated signalling of pro-inflammatory innate immune cells, along with high antigenic load, may mediate paradoxical reactions in anti-tuberculosis treatment

Anti-tumor activity mediated by protein and peptide transduction of HIV viral protein R (Vpr)

Peptides that are capable of traversing the cell membrane, via protein transduction domains (PTDs), are attractive either directly as drugs or indirectly as carriers for the delivery of therapeutic molecules. One such PTD, a HIV-1 Tat derived peptide has successfully delivered a variety of "cargoes" including proteins, peptides and nucleic acids into cells. There also exists other naturally occurring membrane permeable peptides which have potential as PTDs. Specifically, one of the accessory proteins of HIV (viral protein R; i.e., Vpr), which is important in controlling viral pathogenesis, possesses cell transduction domain characteristics. Related to these characteristics, Vpr has also been demonstrated to induce cell cycle arrest and host/target cell apoptosis, suggesting a potential anticancer activity for this protein. In this report we assessed the ability of Vpr protein or peptides, with or without conjugation to a PTD, to mediate anti-cancer activity against several tumor cell lines. Specifically, several Vpr peptides spanning carboxy amino acids 65-83 induced significant (i.e., greater than 50%) in vitro growth inhibition/toxicity of murine B16.F10 melanoma cells. Likewise, in in vitro experiments with other tumor cell lines, conjugation of Vpr to the Tat derived PTD and transfection of this construct into cells enhanced the induction of in vitro apoptosis by this protein when compared to the effects of transfection of cells with unconjugated Vpr. These results underscore the potential for Vpr based reagents as well as PTDs to enhance anti-tumor activity, and warrants further examination of Vpr protein and derived peptides as potential therapeutic agents against progressive cell proliferative diseases such as cancer. ©2009 Landes Bioscience