Potential energy landscape equation of state

Depth, number, and shape of the basins of the potential energy landscape are the key ingredients of the inherent structure thermodynamic formalism introduced by Stillinger and Weber [F. H. Stillinger and T. A. Weber, Phys. Rev. A 25, 978 (1982)]. Within this formalism, an equation of state based only on the volume dependence of these landscape properties is derived. Vibrational and configurational contributions to pressure are sorted out in a transparent way. Predictions are successfully compared with data from extensive molecular dynamics simulations of a simple model for the fragile liquid orthoterphenyl.     

The electoral system for the Italian Senate: an analogy with deterministic chaos?

The electoral system adopted for the allocation of seats in the Italian Senate utilizes a complex mechanism of awards at a regional level with the aim of strengthening, when necessary, the winning coalition and so improve overall government stability. The results presented here demonstrate that in a significant number of cases, the effect of the mechanism is opposite to that desired, to wit, weakening the resultant government by awarding more seats to the minority coalition. Indeed the award to the minority can even be such that the minority coalition becomes the majority and wins the election. The application of the award mechanism is strongly unpredictable as it depends crucially on the precise number of seats independently obtained in each region, and that each adjustment thereof can be positive, zero or negative; a characteristic that closely resembles the behaviour of a chaotic dynamical system whose trajectory, although purely deterministic, depends on infinitely precise details and is therefore unpredictable. To perform the systematic numerical analysis of the award effectiveness, we introduce characteristic polynomials, one for each electoral district, which carry information about all possible outcomes and award applications. Their product yields a polynomial containing the dependence of the result at national level on each of the regional awards.     

The Ne II spectrum

Spectra of neon-filled hollow cathode discharge lamps were observed by means of high-resolution Fourier-transform spectroscopy (FTS) covering the region from vacuum ultraviolet to near infrared. By combining these new measurements with results of other FTS and grating spectroscopy observations, we compiled a complete list of approximately 1700 spectral lines of Ne II covering the range from 324 ? to 130000 ?. All known energy levels of Ne II were derived from this line list with improved accuracy. The newly optimized energy levels were used to derive a set of Ritz wavelength standards in the vacuum ultraviolet that are in good agreement with the previously used data. An improved classification of energy levels was made with the help of parametric calculations, and the existing controversy in the naming of strongly mixed levels was resolved. Electronic supplementary material Online Material     

Fully solvable equilibrium self-assembly process: fine-tuning the clusters size and the connectivity in patchy particle systems

Self-assembly is the mechanism that controls the formation of well-defined structures from disordered pre-existing parts. Despite the importance of self-assembly as a manufacturing method and the increasingly large number of experimental realizations of complex self-assembled nano-aggregates, theoretical predictions are lagging behind. Here, we show that for a nontrivial self-assembly phenomenon, originating branched loopless clusters, it is possible to derive a fully predictive parameter-free theory of equilibrium self-assembly by combining the Wertheim theory for associating liquids with the Flory-Stockmayer approach for chemical gelation.     

The time evolution of the size distribution of droplets effects on the thermal explosion of polydisperse fuel spray

In this paper we investigate the problem of thermal explosion in a two-phase polydisperse combustible mixture (oxygen and fuel concentrations are takes into account). The current work presents a new, simplified model of the thermal explosion in a combustible gaseous mixture containing vaporizing fuel droplets of different radii (polydisperse). The polydispersity is modeled using a probability density function (PDF). The evolution of the size distribution of droplets due to the evaporation process is described by the kinetic equation for the PDF. An explicit expression of the critical condition for thermal explosion limit is derived analytically and represents a generalization of the critical parameter of the classical Semenov theory.     

The optimum conditions to collect X‐ray data from very small samples

A previous paper [Nave & Hill (2005). J. Synchrotron Rad. 12 , 299–303] examined the possibility of reduced radiation damage for small crystals (10 µm and below in size) under conditions where the photoelectrons could escape from the sample. The conclusion of this paper was that higher‐energy radiation (e.g. 40 keV) could offer an advantage as the photoelectron path length was greater and less energy would be deposited in the crystal. This paper refines these calculations further by including the effects of energy deposited owing to Compton scattering and the energy difference between the incident photon and the emitted photoelectron. An estimate is given for the optimum wavelength for collecting data from a protein crystal of a given size and composition. Another way of reducing radiation damage from a protein crystal is to collect data with a very short pulsed X‐ray source where a single image can be obtained before subsequent radiation damage occurs. A comparison of this approach compared with the use of shorter wavelengths is made.     

A study of some parameters relevant to the response of harwell PMMA dosimeters to gamma and electron irradiation

The effects on the radiation response of Harwell polymethylmethacrylate (PMMA) dosimeters of dose-rate, radiation type, temperature during irradiation and post-irradiation storage, and post-irradiation stability, are of importance to the operators of commercial irradiation facilities.

This paper describes recent studies of the effects of some of these parameters on the radiation response of Harwell Red 4034, Amber 3042, and Gammachrome YR Perspex dosimeters, and provides data on batch to batch variation and shelf-life.     

The microwave and infrared spectra and structure of hydrothiophosphoryl difluoride

The microwave spectra of ³²SPHF₂, ³⁴SPHF₂ and ³²SPDF₂ have been analyzed. The structural parameters obtained from this analysis are: d(S-P) = 1.867±0.005Å, d(P-F) = 1.551 ±0.005Å, (P-H) = 1.392±0.005Å, ∠SPF = 117.4 ± 0.2 °, ∠SPH = 119.2±0.2 °, ∠FPF = 98.6±0.2 °. Centrifugal distortion coefficients were obtained for ³²SPHF₂. The spectra of two vibrational excited states of ³²SPHF₂ were observed. The two sets of rotational constants (A) 8336.72, 3726.70, 2807.56 MHz and (B) 8344.88, 3727.73, 2798.75 MHz were associated with the vibrational states with measured infrared frequencies 419 cm^?1 and 344 cm^?1 respectively. An analysis of the infrared spectrum is included. Dipole moment measurements yielded μ = 1.87±0.03 D for ³²SPHF₂ and μ = 1.86±0.03 D for ³²SPDF₂