Thermal neutron polarisation

The basic principle for the production of polarised thermal neutrons is discussed and the choice of various crystal monochromators surveyed. Brief mention of broad-spectrum polarisers is made. The application of polarised neutrons to the study of magnetisation density distributions in magnetic crystals, the dynamic concept of polarisation, principle and use of polarisation analysis, the neutron spin-echo technique are discussed.     

The Structure of Hydrated Poly (D, L - Lactic Acid) Studied With X-Ray Diffraction and Molecular Simulation Methods

The effect of hydration on the molecular structure of amorphous poly (D, L-lactic acid) (PDLLA) with 50:50 L-to-D ratio has been studied by combining experiments with molecular simulations. X-ray diffraction measurements revealed significant changes upon hydration in the structure functions of the copolymer. Large changes in the structure functions at ~ 10 days of incubation coincided with the large increase in the water uptake from ~1 to ~40% and the formation of voids in the film. Computer modeling based on the recently developed TIGER2/TIGER3 mixed sampling scheme was used to interpret these changes by efficiently equilibrating both dry and hydrated models of PDLLA. Realistic models of bulk amorphous PDLLA structure were generated as demonstrated by close agreement between the calculated and the experimental structure functions. These molecular simulations were used to identify the interactions between water and the polymer at the atomic level including the change of positional order between atoms in the polymer due to hydration. Changes in the partial O-O structure functions, about 95% of which were due to water-polymer interactions, were apparent in the radial distribution functions. These changes, and somewhat smaller changes in the C-C and C-O partial structure functions, clearly demonstrated the ability of the model to capture the hydrogen bonding interactions between water and the polymer, with the probability of water forming hydrogen bonds with the carbonyl oxygen of the ester group being about four times higher than with its ether oxygen.     

Enantioselective synthesis of the 4-hydroxy buteneolide terminus of mucocin and related annonaceous acetogenins

The 4-hydroxy buteneolide terminus 3, applicable to mucocin 1 and related annonaceous acetogenins, was prepared in an expeditious manner from the selenocarbonate 2 via an intramolecular acyl radical cyclization followed by an enantioselective Lewis-acid catalyzed Keck-allylation reaction.     

A method for predicting the anharmonicity constants ωeχe of halides of sodium

A method is proposed for estimation of the vibrational anharmonicity constants ω_eχ_e of diatomic molecules. The procedure involves fitting of the potential energy curve obtained by the RKRV method with that obtained by using the 5-parameter Hulburt-Hirschfelder potential function. We have predicted values of ω_eχ_e for alkali halides for which accurate data are not available.     

Semiempirical molecular-orbital studies on the problem of nonclassical resonance in the homoallylic cation

The quantum-mechanical methods (EHT and CNDO /2) have been applied to the homoallylic cation. Both methods successfully predict that the ion need not be represented as a nonclassical structure.     

Target asymmetry and effective neutron polarization with polarized deuteron targets

A careful discussion is given of the definitions of “target asymmetry” and “effective neutron polarization” in the reaction $\text{d}\text{(γ,π}{}^{\mathrm{?}}\text{)2}\text{p}$ with polarized deuterons. The connection between the analyzing powers, T_q^k of the reaction and the target asymmetry, T is established taking into account the method of preparation of the polarized target. It is further shown that the concept of effective neutron polarization P_eff is valid only in a very approximate way, even when the target deuteron is purely vector polarized.     

New method for estimating survival curves based upon subpopulations

The overall Kaplan-Meier estimate of the survival curve underlying a study population does not individually account for the ages at which patients were first seen and thence followed up in the study. Since the number of patients in these age-specific subgroups varies quite arbitrarily for a given study, the overall Kaplan-Meier curve which assumes that all patients were seen from the beginning of the study usually either overestimates or underestimates the survival probability, depending on the varying sample sizes. In this paper, we therefore propose an estimate of the overall survival curve underlying a study population based on the individual age-specific Kaplan-Meier estimates and the probability distribution of the age at which patients were first seen in the study. In the particular case when there is no censoring, it is shown that the usual overall Kaplan-Meier survival curve which assumes that all patients irrespective of their age at entry into the study were followed from the beginning of the study is identical with the proposed estimate. This result does not seem to necessarily hold good in the presence of arbitrary censoring. Further, the estimate is unbiased and consistent, a property which the Kaplan-Meier estimate also enjoys. The efficiency of the proposed estimate relative to the Kaplan-Meier estimate is being investigated and will be reported along with results of its application in a separate communication.