Hot methane line lists for exoplanet and brown dwarf atmospheres

We present comprehensive experimental line lists of methane (CH4) at high temperatures obtained by recording Fourier transform infrared emission spectra. Calibrated line lists are presented for the temperatures 300 - 1400 degC at twelve 100 degC intervals spanning the 960 - 5000 cm-1 (2.0 - 10.4 microns) region of the infrared. This range encompasses the dyad, pentad and octad regions, i.e., all fundamental vibrational modes along with a number of combination, overtone and hot bands. Using our CH4 spectra, we have estimated empirical lower state energies (Elow in cm-1) and our values have been incorporated into the line lists along with line positions (cm-1) and calibrated line intensities (S' in cm molecule-1). We expect our hot CH4 line lists to find direct application in the modeling of planetary atmospheres and brown dwarfs.Comment: Supplementary material is provided via the Astrophysical Journal referenc

Optimizing the ensemble for equilibration in broad-histogram Monte Carlo simulations

We present an adaptive algorithm which optimizes the statistical-mechanical ensemble in a generalized broad-histogram Monte Carlo simulation to maximize the system's rate of round trips in total energy. The scaling of the mean round-trip time from the ground state to the maximum entropy state for this local-update method is found to be O([N log N]^2) for both the ferromagnetic and the fully frustrated 2D Ising model with N spins. Our new algorithm thereby substantially outperforms flat-histogram methods such as the Wang-Landau algorithm.Comment: 6 pages, 5 figure

Policing the COVID-19 pandemic: police officer well-being and commitment to democratic modes of policing

Police organisations have a wealth of experience in responding to emergencies, but COVID-19 is unprecedented in terms of the speed, scale and complexity of developing doctrine and its implementation by officers. The crisis also threw into sharp relief the fact that police policy and, crucially, practice are always implemented within wider social, political and economic contexts. Using online survey data collected from 325 police officers based at forces operating across different UK contexts (cities, conurbations, towns and rural areas), we seek to understand officer experiences and perceptions of policing COVID-19. In particular, we examine whether (internally) organisational climate and (externally) the UK government’s response to COVID-19 were important to (a) officers’ support for police use of force at times of emergency, (b) officer’s support for procedurally just policing at times of emergency, and (c) their health and well-being; and whether identification and perceptions of self-legitimacy mediate the associations between these variables. We show that a positive organisational climate was associated with less support for police use of force, more support for procedurally just policing and increased police officer health and well-being. Our results, however, suggest potential negative correlates of police officer self-legitimacy: higher levels of self-legitimacy were associated with poorer police officer health and well-being and increased support for police use of force. These results have important implications for our understanding of police officer well-being and police officers’ commitment to democratic modes of policing when faced with policing a pandemic

Random-cluster multi-histogram sampling for the q-state Potts model

Using the random-cluster representation of the $q$-state Potts models we consider the pooling of data from cluster-update Monte Carlo simulations for different thermal couplings $K$ and number of states per spin $q$. Proper combination of histograms allows for the evaluation of thermal averages in a broad range of $K$ and $q$ values, including non-integer values of $q$. Due to restrictions in the sampling process proper normalization of the combined histogram data is non-trivial. We discuss the different possibilities and analyze their respective ranges of applicability.Comment: 12 pages, 9 figures, RevTeX

Combination of improved multibondic method and the Wang-Landau method

We propose a method for Monte Carlo simulation of statistical physical models with discretized energy. The method is based on several ideas including the cluster algorithm, the multicanonical Monte Carlo method and its acceleration proposed recently by Wang and Landau. As in the multibondic ensemble method proposed by Janke and Kappler, the present algorithm performs a random walk in the space of the bond population to yield the state density as a function of the bond number. A test on the Ising model shows that the number of Monte Carlo sweeps required of the present method for obtaining the density of state with a given accuracy is proportional to the system size, whereas it is proportional to the system size squared for other conventional methods. In addition, the new method shows a better performance than the original Wang-Landau method in measurement of physical quantities.Comment: 12 pages, 3 figure

Direct observation of the evolving metal–support interaction of individual cobalt nanoparticles at the titania and silica interface

Understanding the metal–support interaction (MSI) is crucial to comprehend how the catalyst support affects performance and whether this interaction can be exploited in order to design new catalysts with enhanced properties. Spatially resolved soft X-ray absorption spectroscopy (XAS) in combination with Atomic Force Microscopy (AFM) and Scanning Helium Ion-Milling Microscopy (SHIM) has been applied to visualise and characterise the behaviour of individual cobalt nanoparticles (CoNPs) supported on two-dimensional substrates (SiOxSi(100) (x < 2) and rutile TiO2(110)) after undergoing reduction–oxidation–reduction (ROR). The behaviour of the Co species is observed to be strongly dependent on the type of support. For SiOxSi a weaker MSI between Co and the support allows a complete reduction of CoNPs although they migrate and agglomerate. In contrast, a stronger MSI of CoNPs on TiO2 leads to only a partial reduction under H2 at 773 K (as observed from Co L3-edge XAS data) due to enhanced TiO2 binding of surface-exposed cobalt. SHIM data revealed that the interaction of the CoNPs is so strong on TiO2, that they are seen to spread at and below the surface and even to migrate up to ∼40 nm away. These results allow us to better understand deactivation phenomena and additionally demonstrate a new understanding concerning the nature of the MSI for Co/TiO2 and suggest that there is scope for careful control of the post-synthetic thermal treatment for the tuning of this interaction and ultimately the catalytic performance

Illuminating Choices for Library Prep: A Comparison of Library Preparation Methods for Whole Genome Sequencing of Cryptococcus neoformans Using Illumina HiSeq.

The industry of next-generation sequencing is constantly evolving, with novel library preparation methods and new sequencing machines being released by the major sequencing technology companies annually. The Illumina TruSeq v2 library preparation method was the most widely used kit and the market leader; however, it has now been discontinued, and in 2013 was replaced by the TruSeq Nano and TruSeq PCR-free methods, leaving a gap in knowledge regarding which is the most appropriate library preparation method to use. Here, we used isolates from the pathogenic fungi Cryptococcus neoformans var. grubii and sequenced them using the existing TruSeq DNA v2 kit (Illumina), along with two new kits: the TruSeq Nano DNA kit (Illumina) and the NEBNext Ultra DNA kit (New England Biolabs) to provide a comparison. Compared to the original TruSeq DNA v2 kit, both newer kits gave equivalent or better sequencing data, with increased coverage. When comparing the two newer kits, we found little difference in cost and workflow, with the NEBNext Ultra both slightly cheaper and faster than the TruSeq Nano. However, the quality of data generated using the TruSeq Nano DNA kit was superior due to higher coverage at regions of low GC content, and more SNPs identified. Researchers should therefore evaluate their resources and the type of application (and hence data quality) being considered when ultimately deciding on which library prep method to use

3D printed catalytic reactors for aerobic selective oxidation of benzyl alcohol into benzaldehyde in continuous multiphase flow

In this work, novel, patterned monolithic reactors were devised to explore more efficient routes for reactant conversion in order to investigate their potential to replace the packed bed and batch reactors conventionally employed in chemical industries. Well-defined bimetallic formulations were developed to substitute platinum group metals and critical raw materials such as palladium and cobalt, at least in part, by less active, but more sustainable and cost-effective metals such as earth-abundant iron. FePd and FeCo based monoliths were 3D printed and stacked in a continuous flow tubular reactor for testing the selective oxidation of benzyl alcohol (BA) into benzaldehyde (BZ) under mild conditions (80–100 °C and atmospheric pressure). The novel monolithic reactors were evaluated against current state-of-the-art reactor technologies, conventional packed bed and batch reactors. The FeCo- and FePd-Al2O3-supported monolithic catalyst beds showed higher conversion and TOF than their packed bed counterparts under the same operating conditions, revealing the impact of the novel design on both regular geometry and composition. What is of particular interest in the catalytic measurements shown is that the combined stacking of two monoliths in a flow reactor, Al2O3-supported Fe and GO-supported FePd catalysts, can significantly improve the performance with an increase in TOF of up to 90% in comparison to their FePd analogues. Mathematical modelling was used to obtain additional insights into the physical and chemical processes governing the rate of BA conversion. It was found that due to the flow regime inside the microchannels, an axial dispersion model was appropriate, which allowed for mapping the concentration profiles of the reactants and products within the respective monolith geometries

Controlling magnetic order and quantum disorder in molecule-based magnets.

We investigate the structural and magnetic properties of two molecule-based magnets synthesized from the same starting components. Their different structural motifs promote contrasting exchange pathways and consequently lead to markedly different magnetic ground states. Through examination of their structural and magnetic properties we show that [Cu(pyz)(H 2 O)(gly) 2 ](ClO 4 ) 2 may be considered a quasi-one-dimensional quantum Heisenberg antiferromagnet whereas the related compound [Cu(pyz)(gly)](ClO 4 ) , which is formed from dimers of antiferromagnetically interacting Cu 2+ spins, remains disordered down to at least 0.03 K in zero field but shows a field-temperature phase diagram reminiscent of that seen in materials showing a Bose-Einstein condensation of magnons

Speeding Up Computer Simulations: The Transition Observable Method

A method is presented which allows for a tremendous speed-up of computer simulations of statistical systems by orders of magnitude. This speed-up is achieved by means of a new observable, while the algorithm of the simulation remains unchanged.Comment: 20 pages, 6 figures Submitted to Phys.Rev.E (August 1999) Replacement due to some minor change