Nonparametric estimation of the heterogeneity of a random medium using Compound Poisson Process modeling of wave multiple scattering

In this paper, we present a nonparametric method to estimate the heterogeneity of a random medium from the angular distribution of intensity transmitted through a slab of random material. Our approach is based on the modeling of forward multiple scattering using Compound Poisson Processes on compact Lie groups. The estimation technique is validated through numerical simulations based on radiative transfer theory.Comment: 23 pages, 8 figures, 21 reference

Decompounding on compact Lie groups

Noncommutative harmonic analysis is used to solve a nonparametric estimation problem stated in terms of compound Poisson processes on compact Lie groups. This problem of decompounding is a generalization of a similar classical problem. The proposed solution is based on a char- acteristic function method. The treated problem is important to recent models of the physical inverse problem of multiple scattering.Comment: 26 pages, 3 figures, 25 reference

Field-concentration phase diagram of a quantum spin liquid with bond defects

The magnetic susceptibility of the gapped quantum spin liquid compound (C$_4$H$_{12}$N$_2$)Cu$_2$Cl$_6$ and its chemically disordered derivatives (C$_4$H$_{12}$N$_2$)Cu$_2$(Cl$_{1-x}$Br$_{x}$)$_6$ are systematically studied in magnetic fields of up to 45 T, as a function of Br concentration. The corresponding field-temperature and field-concentration phase diagrams are determined. Measurements on the disorder-free parent compound are not fully consistent with previously published results by other authors [PRL{\bf 96}, 257203 (2006)]. The effect of Br/Cl substitution on the magnetic properties is superficially similar to that of finite temperature. However, important differences are identified and discussed with reference to the previously studied magnetic excitation spectra.Comment: 6 pages, 6 figures. Submitted to PRB as regular pape

Pre-incubation of cell-free HIV-1 group M isolates with non-nucleoside reverse transcriptase inhibitors blocks subsequent viral replication in co-cultures of dendritic cells and T cells.

In order to study the inhibitory effect of various reverse transcriptase inhibitors (RTIs) on cell-free HIV, we adapted a recently described in vitro system, based on co-cultures of dendritic cells and resting CD4 T cells, modelling early target cells during sexual transmission. The compounds tested included the second-generation non-nucleoside RTI (NNRTI) TMC-120 (R147681, dapivirine) and TMC-125 (R165335, travertine), as well as the reference nucleoside RTI AZT (zidovudine), the nucleotide RTI PMPA (tenofovir) and the NNRTI UC-781. The virus strains included the reference strain HIV-1Ba-L and six primary isolates, representative of the HIV-1 group M pandemic. They all display the non-syncytium-inducing and CCR5 receptor-using (NSI/R5) phenotype, important in transmission. Cell-free virus was immobilized on a poly-L-lysine (PLL)-treated microwell plate and incubated with compound for 1 h. Afterwards, the compound was thoroughly washed away; target cells were added and cultured for 2 weeks, followed by an extended culture with highly susceptible mitogen-activated T cells. Viral production in the cultures was measured on supernatant with HIV antigen ELISA. Negative results were confirmed by showing absence of proviral DNA in the cells. TMC-120 and TMC-125 inhibited replication of HIV-1Ba-L with average EC50 values of 38 nM and 117 nM, respectively, whereas the EC50 of UC-781 was 517 nM. Complete suppression of virus and provirus was observed at compound concentrations of 100, 300 and 1000 nM, respectively. Inhibition of all primary isolates followed the same pattern as HIV-1Ba-L. In contrast, pre-treating the virus with the nucleotide RTI PMPA and AZT failed to inhibit infection even at a concentration of 100000 nM. These data clearly suggest that NNRTIs inactivate RT enzymatic activity of different viral clades (predominant in the epidemic) and might be proposed for further testing as a sterilizing microbicide worldwide

Preliminary Evaluation of a Turbine/Rotary Combustion Compound Engine for a Subsonic Transport

The fuel consumption of a modern compound engine with that of an advanced high pressure ratio turbofan was compared. The compound engine was derived from a turbofan engine by replacing the combustor with a rotary combustion (RC) engine. A number of boost pressure ratios and compression ratios were examined. Cooling of the RC engine was accomplished by heat exchanging to the fan duct. Performance was estimated with an Otto-cycle for two levels of energy lost to cooling. The effects of added complexity on cost and maintainability were not examined and the comparison was solely in terms of cruise performance and weight. Assuming a 25 percent Otto-cycle cooling loss (representative of current experience), the best compound engine gave a 1.2 percent improvement in cruise. Engine weight increased by 23 percent. For a 10 percent Otto-cycle cooling loss (representing advanced insulation/high temperature materials technology), a compound engine with a boost PR of 10 and a compression ratio of 10 gave an 8.1 percent lower cruise than the reference turbofan

First principles investigation of ferroelectricity in epitaxially strained Pb2_2TiO4_4

The structure and polarization of the as-yet hypothetical Ruddlesden-Popper compound Pb$_2$TiO$_4$ are investigated within density-functional theory. Zone enter phonons of the high-symmetry K$_2$NiF$_4$-type reference structure, space group $I4/mmm$, were calculated. At the theoretical ground-state lattice constants, there is one unstable infrared-active phonon. This phonon freezes in to give the $I2mm$ ferroelectric state. As a function of epitaxial strain, two additional ferroelectric phases are found, with space groups $I4mm$ and $F2mm$ at compressive and tensile strains, respectively.Comment: 4 pages, 4 figure

The Knowledge of the Grid: A Grid Ontology

This paper presents a knowledge architecture and set of ontologies that can be used as the foundation to facilitate the matching of abstract resource requests to services and resources, to determine the functional equivalence of Grid middle wares and deployments and to allow the description of ‘hybrid’ compound Grids composed of individual heterogeneous Grids. This is necessary as in all these cases what is required is mediation between different views or descriptions of Grids, which requires a formal reference vocabulary. We present a framework and ontologies for achieving this

Virtual chemical reactions for drug design

Two methods for the fast, fragment-based combinatorial molecule assembly were developed. The software COLIBREE® (Combinatorial Library Breeding) generates candidate structures from scratch, based on stochastic optimization [1]. Result structures of a COLIBREE design run are based on a fixed scaffold and variable linkers and side-chains. Linkers representing virtual chemical reactions and side-chain building blocks obtained from pseudo-retrosynthetic dissection of large compound databases are exchanged during optimization. The process of molecule design employs a discrete version of Particle Swarm Optimization (PSO) [2]. Assembled compounds are scored according to their similarity to known reference ligands. Distance to reference molecules is computed in the space of the topological pharmacophore descriptor CATS [3]. In a case study, the approach was applied to the de novo design of potential peroxisome proliferator-activated receptor (PPAR gamma) selective agonists. In a second approach, we developed the formal grammar Reaction-MQL [4] for the in silico representation and application of chemical reactions. Chemical transformation schemes are defined by functional groups participating in known organic reactions. The substructures are specified by the linear Molecular Query Language (MQL) [5]. The developed software package contains a parser for Reaction-MQL-expressions and enables users to design, test and virtually apply chemical reactions. The program has already been used to create combinatorial libraries for virtual screening studies. It was also applied in fragmentation studies with different sets of retrosynthetic reactions and various compound libraries