Topological analysis of polymeric melts: Chain length effects and fast-converging estimators for entanglement length

Primitive path analyses of entanglements are performed over a wide range of chain lengths for both bead spring and atomistic polyethylene polymer melts. Estimators for the entanglement length N_e which operate on results for a single chain length N are shown to produce systematic O(1/N) errors. The mathematical roots of these errors are identified as (a) treating chain ends as entanglements and (b) neglecting non-Gaussian corrections to chain and primitive path dimensions. The prefactors for the O(1/N) errors may be large; in general their magnitude depends both on the polymer model and the method used to obtain primitive paths. We propose, derive and test new estimators which eliminate these systematic errors using information obtainable from the variation of entanglement characteristics with chain length. The new estimators produce accurate results for N_e from marginally entangled systems. Formulas based on direct enumeration of entanglements appear to converge faster and are simpler to apply.Comment: Major revisions. Developed near-ideal estimators which operate on multiple chain lengths. Now test these on two very different model polymers

Identifying children with Cystic Fibrosis in population-scale routinely collected data in Wales

IntroductionThe challenges in identifying a cohort of people with a rare condition can be addressed by routinely collected, population-scale electronic health record (EHR) data, which provide large volumes of data at a national level. This paper describes the challenges of accurately identifying a cohort of children with Cystic Fibrosis (CF) using EHR and their validation against the UK CF Registry.ObjectivesTo establish a proof of principle and provide insight into the merits of linked data in CF research; to identify the benefits of access to multiple data sources, in particular the UK CF Registry data, and to demonstrate the opportunity it represents as a resource for future CF research.MethodsThree EHR data sources were used to identify children with CF born in Wales between 1st January 1998 and 31st August 2015 within the Secure Anonymised Information Linkage (SAIL) Databank. The UK CF Registry was later acquired by SAIL and linked to the EHR cohort to validate the cases and explore the reasons for misclassifications.ResultsWe identified 352 children with CF in the three EHR data sources. This was greater than expected based on historical incidence rates in Wales. Subsequent validation using the UK CF Registry found that 257 (73%) of these were true cases. Approximately 98.7% (156/158) of individuals identified as CF cases in all three EHR data sources were confirmed as true cases; but this was only the case for 19.8% (20/101) of all those identified in just a single data source.ConclusionIdentifying health conditions in EHR data can be challenging, so data quality assurance and validation is important or the merit of the research is undermined. This retrospective review identifies some of the challenges in identifying CF cases and demonstrates the benefits of linking cases across multiple data sources to improve quality

Angular Correlations in Internal Pair Conversion of Aligned Heavy Nuclei

We calculate the spatial correlation of electrons and positrons emitted by internal pair conversion of Coulomb excited nuclei in heavy ion collisions. The alignment or polarization of the nucleus results in an anisotropic emission of the electron-positron pairs which is closely related to the anisotropic emission of $\gamma$-rays. However, the angular correlation in the case of internal pair conversion exhibits diverse patterns. This might be relevant when investigating atomic processes in heavy-ion collisions performed at the Coulomb barrier.Comment: 27 pages + 6 eps figures, uses revtex.sty and epsf.sty, tar-compressed and uuencoded with uufile

On the Geometry of Supersymmetric Quantum Mechanical Systems

We consider some simple examples of supersymmetric quantum mechanical systems and explore their possible geometric interpretation with the help of geometric aspects of real Clifford algebras. This leads to natural extensions of the considered systems to higher dimensions and more complicated potentials.Comment: 18 page

Measurement of the 187Re({\alpha},n)190Ir reaction cross section at sub-Coulomb energies using the Cologne Clover Counting Setup

Uncertainties in adopted models of particle+nucleus optical-model potentials directly influence the accuracy in the theoretical predictions of reaction rates as they are needed for reaction-network calculations in, for instance, {\gamma}-process nucleosynthesis. The improvement of the {\alpha}+nucleus optical-model potential is hampered by the lack of experimental data at astrophysically relevant energies especially for heavier nuclei. Measuring the Re187({\alpha},n)Ir190 reaction cross section at sub-Coulomb energies extends the scarce experimental data available in this mass region and helps understanding the energy dependence of the imaginary part of the {\alpha}+nucleus optical-model potential at low energies. Applying the activation method, after the irradiation of natural rhenium targets with {\alpha}-particle energies of 12.4 to 14.1 MeV, the reaction yield and thus the reaction cross section were determined via {\gamma}-ray spectroscopy by using the Cologne Clover Counting Setup and the method of {\gamma}{\gamma} coincidences. Cross-section values at five energies close to the astrophysically relevant energy region were measured. Statistical model calculations revealed discrepancies between the experimental values and predictions based on widely used {\alpha}+nucleus optical-model potentials. However, an excellent reproduction of the measured cross-section values could be achieved from calculations based on the so-called Sauerwein-Rauscher {\alpha}+nucleus optical-model potential. The results obtained indicate that the energy dependence of the imaginary part of the {\alpha}+nucleus optical-model potential can be described by an exponential decrease. Successful reproductions of measured cross sections at low energies for {\alpha}-induced reactions in the mass range 141{\leq}A{\leq}187 confirm the global character of the Sauerwein-Rauscher potential

Coupling to haloform molecules in intercalated C60?

For field-effect-doped fullerenes it was reported that the superconducting transition temperature Tc is markedly larger for C60.2CHX_3 (X=Cl, Br) crystals, than for pure C60. Initially this was explained by the expansion of the volume per C60-molecule and the corresponding increase in the density of states at the Fermi level in the intercalated crystals. On closer examination it has, however, turned out to be unlikely that this is the mechanism behind the increase in Tc. An alternative explanation of the enhanced transition temperatures assumes that the conduction electrons not only couple to the vibrational modes of the C60-molecule, but also to the modes of the intercalated molecules. We investigate the possibility of such a coupling. We find that, assuming the ideal bulk structure of the intercalated crystal, both a coupling due to hybridization of the molecular levels, and a coupling via dipole moments should be very small. This suggests that the presence of the gate-oxide in the field-effect-devices strongly affects the structure of the fullerene crystal at the interface.Comment: 4 pages, 1 figure, to be published in PRB (rapid communication

Derivation of Boltzmann Principle

We present a derivation of Boltzmann principle $S_{B}=k_{B}\ln \mathcal{W}$ based on classical mechanical models of thermodynamics. The argument is based on the heat theorem and can be traced back to the second half of the nineteenth century with the works of Helmholtz and Boltzmann. Despite its simplicity, this argument has remained almost unknown. We present it in a modern, self-contained and accessible form. The approach constitutes an important link between classical mechanics and statistical mechanics

Analysis of the Accuracy of Prediction of the Celestial Pole Motion

VLBI observations carried out by global networks provide the most accurate values of the precession-nutation angles determining the position of the celestial pole; as a rule, these results become available two to four weeks after the observations. Therefore, numerous applications, such as satellite navigation systems, operational determination of Universal Time, and space navigation, use predictions of the coordinates of the celestial pole. In connection with this, the accuracy of predictions of the precession- nutation angles based on observational data obtained over the last three years is analyzed for the first time, using three empiric nutation models---namely, those developed at the US Naval Observatory, the Paris Observatory, and the Pulkovo Observatory. This analysis shows that the last model has the best of accuracy in predicting the coordinates of the celestial pole. The rms error for a one-month prediction proposed by this model is below 100 microarcsecond.Comment: 13 p

Principle of Maximum Entropy Applied to Rayleigh-B\'enard Convection

A statistical-mechanical investigation is performed on Rayleigh-B\'enard convection of a dilute classical gas starting from the Boltzmann equation. We first present a microscopic derivation of basic hydrodynamic equations and an expression of entropy appropriate for the convection. This includes an alternative justification for the Oberbeck-Boussinesq approximation. We then calculate entropy change through the convective transition choosing mechanical quantities as independent variables. Above the critical Rayleigh number, the system is found to evolve from the heat-conducting uniform state towards the convective roll state with monotonic increase of entropy on the average. Thus, the principle of maximum entropy proposed for nonequilibrium steady states in a preceding paper is indeed obeyed in this prototype example. The principle also provides a natural explanation for the enhancement of the Nusselt number in convection.Comment: 13 pages, 4 figures; typos corrected; Eq. (66a) corrected to remove a double counting for $k_{\perp}=0$; Figs. 1-4 replace