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

Sulfated flavanones and dihydroflavonols from willow

Phytochemical profiling of a hybrid species of willow, Salix × alberti L. (S. integra Thunb. × Salix suchowensis W.C. Cheng ex G.Zhu) revealed four sulfated flavonoids, which were then isolated from young stem tissue. The structures of dihydroflavonols (flavanonols) taxifolin-7-sulfate (1) and dihydrokaempferol-7-sulfate (2) and flavanones, eridictyol-7-sulfate (3) and naringenin-7-sulfate (4) were elucidated through NMR spectroscopy and high-resolution mass spectrometry. The identified sulfated flavanones and dihydroflavonols have not been previously seen in plants, but the former have been partially characterised as metabolites in mammalian metabolism of dietary flavonoids. In addition to providing full spectroscopic characterisation of these metabolites for the first time, we also compared the in vitro antioxidant properties, via the DPPH radical scavenging assay, of the parent and sulfated flavanones, which showed that 7-sulfation of taxifolin and eriodictyol attenuates but does not remove anti-oxidant activity

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

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

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

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

Broad histogram relation for the bond number and its applications

We discuss Monte Carlo methods based on the cluster (graph) representation for spin models. We derive a rigorous broad histogram relation (BHR) for the bond number; a counterpart for the energy was derived by Oliveira previously. A Monte Carlo dynamics based on the number of potential moves for the bond number is proposed. We show the efficiency of the BHR for the bond number in calculating the density of states and other physical quantities.Comment: 7 pages, 7 figure