Proper orthogonal decomposition and cluster weighted modeling for sensitivity analysis of sound propagation in the atmospheric surface layer

Outdoor sound propagation predictions are compromised by uncertainty and error in the atmosphere and terrain representations, and sometimes also by simplified or incorrect physics. A model's predictive power, i.e., its accurate representation of the sound propagation, cannot be assessed without first quantifying the ensemble sound pressure variability and sensitivity to uncertainties in the model's governing parameters. This paper describes fundamental steps toward this goal for a single-frequency point source. The atmospheric surface layer is represented through Monin-Obukhov similarity theory and the acoustic ground properties with a relaxation model. Sound propagation is predicted with the parabolic equation method. Governing parameters are modeled as independent random variables across physically reasonable ranges. Latin hypercube sampling and proper orthogonal decomposition (POD) are employed in conjunction with cluster-weighted models to develop compact representations of the sound pressure random field. Full-field sensitivity of the sound pressure field is computed via the sensitivities of the POD mode coefficients to the system parameters. Ensemble statistics of the full-field sensitivities are computed to illustrate their relative importance at every down range location. The central role of sensitivity analysis in uncertainty quantification of outdoor sound propagation is discussed and pitfalls of sampling-based sensitivity analysis for outdoor sound propagation are described.     

Solvent effects on the electrical and optical properties of composite carbon nanotube/MEH-PPV films

Optical signals were used to modulate the resistance of single-walled carbon nanotube–polymer composite films for development of optical switching devices. Films were fabricated from nanotubes dispersed in poly(2-methoxy-5-(2′-ethylhexyloxy)-1,4-phenylenevinylene) (MEH-PPV) solutions in either tetrahydrofuran (THF) or toluene. MEH-PPV was affected by the solvent choice, with THF causing an absorbance shift to shorter wavelengths. Composite films formed from THF dispersions showed 1–4% resistance decreases when illuminated with a green diode laser. Illumination of toluene-based films showed up to 5.4% resistance decreases, smaller than expected based on the polymer solution absorbance. Fluorescent emission from the polymer in toluene appears to inhibit charge transfer from the polymer to the nanotubes. THF films were unaffected by illumination with a red diode laser, while toluene dispersion films showed resistance decreases up to 1%. Nanotube dispersion and film formation reproducibility, evaluated for both the solvents, showed that the solvent affected film resistance and dispersion stability.     

A parallel multi-configuration self-consistent field algorithm

A scalable multi-configuration self-consistent field (MCSCF) algorithm is described. The method for optimizing the orbital and configurational parameters is based upon the two-step Newton–Raphson approach with an augmented orbital Hessian matrix. A single copy of the two-electron integrals in the molecular orbital basis is distributed over the memory of all processors. Storage of the augmented Hessian is avoided by re-computing its elements as needed. A replicated data approach is used to parallelize the configuration interaction step. Scalability to 1024 processors is demonstrated.     

Bufadienolides—19 : 3β-acetoxy-15-oxo-5β,14β-bufa-8,20,22-trienolide

Reaction of 3β - hydroxy - 14α,15α - epoxy - 5β - bufa - 20,22 - dienolide (1a) with 72% perchloric acid was found to yield 14β - artebufogenin (2a), 14α - artebufogenin (2b), 15α - hydroxy-bufalin (3a), and a new substance 3β,15ξ - dihydroxy - 5β,14ξ - bufa - 8,20,22 - trienolide (4a). Similar results were realized by antimony (III) chloride and an iron(III) chloride catalyzed ring opening of epoxide 1a. Selective acetylation of the new bufadienolide (4a) followed by oxidation completed a route to the title substance.     

Antineoplastic agents. 450. Synthesis of (+)-pancratistatin from (+)-narciclasine as relay(1a)

(+)-Narciclasine (2) available in quantity from certain Amaryllidaceae species or by total synthesis was employed as a precursor for a 10-step synthetic conversion (3.6% overall yield) to natural (+)-pancratistatin (1a). The key procedures involved epoxidation of natural (+)-narciclasine (2) to epoxide 6, reduction to diol 8, and formation of cyclic sulfate 12 and its ring opening with cesium benzoate followed by saponification of the benzoate to afford (+)-pancratistatin (1a).