A parallel algorithm for Hamiltonian matrix construction in electron-molecule collision calculations: MPI-SCATCI

Construction and diagonalization of the Hamiltonian matrix is the rate-limiting step in most low-energy electron -- molecule collision calculations. Tennyson (J Phys B, 29 (1996) 1817) implemented a novel algorithm for Hamiltonian construction which took advantage of the structure of the wavefunction in such calculations. This algorithm is re-engineered to make use of modern computer architectures and the use of appropriate diagonalizers is considered. Test calculations demonstrate that significant speed-ups can be gained using multiple CPUs. This opens the way to calculations which consider higher collision energies, larger molecules and / or more target states. The methodology, which is implemented as part of the UK molecular R-matrix codes (UKRMol and UKRMol+) can also be used for studies of bound molecular Rydberg states, photoionisation and positron-molecule collisions.Comment: Write up of a computer program MPI-SCATCI Computer Physics Communications, in pres

ExoCross: a general program for generating spectra from molecular line lists

ExoCross is a Fortran code for generating spectra (emission, absorption) and thermodynamic properties (partition function, specific heat etc.) from molecular line lists. Input is taken in several formats, including ExoMol and HITRAN formats. ExoCross is efficiently parallelized showing also a high degree of vectorization. It can work with several line profiles such as Doppler, Lorentzian and Voigt and support several broadening schemes. Voigt profiles are handled by several methods allowing fast and accurate simulations. Two of these methods are new. ExoCross is also capable of working with the recently proposed method of super-lines. It supports calculations of lifetimes, cooling functions, specific heats and other properties. ExoCross can be used to convert between different formats, such as HITRAN, ExoMol and Phoenix. It is capable of simulating non-LTE spectra using a simple two-temperature approach. Different electronic, vibronic or vibrational bands can be simulated separately using an efficient filtering scheme based on the quantum numbers

High-Torque-Density Low-Cost Magnetic Gear Utilizing Hybrid Magnets and Advanced Materials

Two major challenges of existing high-performance magnetic gears are: (i) High content of rare-earth permanent magnets which results in high cost as well as price fluctuation; (ii) Conflict between mechanical and electromagnetic performances, especially in the design of highspeed rotor. A magnetic gear using a blend of magnet types, i.e NdFeB, or Dy-free NdFeB and ferrites, is proposed in this paper. The goal is to bring down the cost while retaining comparable torque-transducing performance to a baseline magnetic gear only using rare-earth NdFeB magnets. A variety of topologies based on different combinations of magnet types and geometric shapes have been studied and compared. In addition, the potential impact of using an advanced dual-phase material is evaluated. The goal is to eliminate the well-known tradeoff between rotor mechanical integrity and PM flux leakage

ExoMol molecular line lists - XVII The rotation-vibration spectrum of hot SO3_3

Sulphur trioxide (SO$_3$) is a trace species in the atmospheres of the Earth and Venus, as well as well as being an industrial product and an environmental pollutant. A variational line list for $^{32}$S$^{16}$O$_{3}$, named UYT2, is presented containing 21 billion vibration-rotation transitions. UYT2 can be used to model infrared spectra of SO$_3$ at wavelengths longwards of 2 $\mu$m ($\nu < 5000$ cm$^{-1}$) for temperatures up to 800 K. Infrared absorption cross sections are also recorded at 300 and 500 C are used to validate the UYT2 line list. The intensities in UYT2 are scaled to match the measured cross sections. The line list is made available in electronic form as supplementary data to this article and at \url{www.exomol.com}.Comment: 15 pages, 10 figures, 9 tables MNRAS submitte

A variationally calculated room temperature line-list for H2O2

A room temperature line list for hydrogen peroxide is computed using a high level ab initio potential energy surface by Małyszek and Koput (2013) with a small adjustment of the equilibrium geometry and height of the torsional barrier and a new ab initio dipole moment surface (CCSD(T)-f12b/aug-cc-pv(T+d)Z). In order to improve further the ab initio accuracy, the vibrational band centers were shifted to match experimental values when available. The line list covers the wavenumber region up to 8000 cm−1 with the rotational excitations J⩽40. Room temperatures synthetic spectra of H2O2 are generated and compared to the spectra from the HITRAN and PNNL-IR databases showing good agrement

ExoMol molecular line lists - XVII. The rotation-vibration spectrum of hot SO3

Sulphur trioxide (SO3) is a trace species in the atmospheres of the Earth and Venus, as well as being an industrial product and an environmental pollutant. A variational line list for 32S16O3, named UYT2, is presented containing 21 billion vibration–rotation transitions. UYT2 can be used to model infrared spectra of SO3 at wavelengths longwards of 2 μm (ν < 5000 cm−1) for temperatures up to 800 K. Infrared absorption cross-sections recorded at 300 and 500 C are used to validate the UYT2 line list. The intensities in UYT2 are scaled to match the measured cross-sections. The line list is made available in electronic form as supplementary data to this article and at www.exomol.com

Perspective: Accurate ro-vibrational calculations on small molecules

In what has been described as the fourth age of quantum chemistry, variational nuclear motion programs are now routinely being used to obtain the vibration-rotation levels and corresponding wavefunctions of small molecules to the sort of high accuracy demanded by comparison with spectroscopy. In this perspective, I will discuss the current state-of-the-art which, for example, shows that these calculations are increasingly competitive with measurements or, indeed, replacing them and thus becoming the primary source of data on key processes. To achieve this accuracy ab initio requires consideration of small effects, routinely ignored in standard calculations, such as those due to quantum electrodynamics. Variational calculations are being used to generate huge lists of transitions which provide the input for models of radiative transport through hot atmospheres and to fill in or even replace measured transition intensities. Future prospects such as the study of molecular states near dissociation, which can provide a link with low-energy chemical reactions, are discussed

TauREx3 PhaseCurve: A 1.5D Model for Phase-curve Description

In recent years, retrieval analysis of exoplanet atmospheres have been very successful, providing deep insights on the composition and the temperature structure of these worlds via transit and eclipse methods. Analysis of spectral phase-curve observations, which in theory provide even more information, are still limited to a few planets. In the next decade, new facilities such as NASA–James Webb Space Telescope and ESA-Ariel will revolutionize the field of exoplanet atmospheres and we expect that a significant time will be spent on spectral phase-curve observations. Most current models are still limited in their analysis of phase-curve data as they do not consider the planet atmosphere as a whole or they require large computational resources. In this paper we present a semi-analytical model that will allow computing exoplanet emission spectra at different phase angles. Our model provides a way to simulate a large number of observations while being only about four times slower than the traditional forward model for plane–parallel primary eclipse. This model, which is based on the newly developed TauREx 3 framework, will be further developed to allow for phase-curve atmospheric retrievals

Local Jordanian Materials to Produce a Bakelite-base Construction Composite Material

In this investigation, a combined experimental approach of micro-structural observation and compressive load capacity testing were followed to determine the behavior of bakelite matrix material reinforced with Jordanian silica sand. It was found that the reinforced samples gave a higher maximum load capacity than the pure matrix, because the homogeneous structure helped in distributing the applied load between the matrix and the reinforcement. Moreover, the higher the volume fraction of the reinforcement, the higher the maximum load capacity of the composite. The maximum load capacity of the samples with 75% content of Jordanian silica sand was less than that of pure bakelite. On the other hand, the higher the particle size of the reinforcement, the higher the maximum load capacity of the composite. Composites of bakelite matrix gave a higher maximum load capacity than that of polystyrene matrix. In addition, a longitudinal brittle fracture was observed for the composites