A library of ab initio Raman spectra for automated identification of 2D materials

Raman spectroscopy is frequently used to identify composition, structure and layer thickness of 2D materials. Here, we describe an efficient first-principles workflow for calculating resonant first-order Raman spectra of solids within third-order perturbation theory employing a localized atomic orbital basis set. The method is used to obtain the Raman spectra of 733 different monolayers selected from the computational 2D materials database (C2DB). We benchmark the computational scheme against available experimental data for 15 known monolayers. Furthermore, we propose an automatic procedure for identifying a material based on an input experimental Raman spectrum and illustrate it for the cases of MoS$_2$ (H-phase) and WTe$_2$ (T$^\prime$-phase). The Raman spectra of all materials at different excitation frequencies and polarization configurations are freely available from the C2DB. Our comprehensive and easily accessible library of \textit{ab initio} Raman spectra should be valuable for both theoreticians and experimentalists in the field of 2D materialsComment: 17 pages, 7 figure

Femtosecond real-time probing of reactions. IX. Hydrogen-atom transfer

The real-time dynamics of hydrogen-atom-transfer processes under collisionless conditions are studied using femtosecond depletion techniques. The experiments focus on the methyl salicylate system, which exhibits ultrafast hydrogen motion between two oxygen atoms due to molecular tautomerization, loosely referred to as intramolecular ''proton'' transfer. To test for tunneling and mass effects on the excited potential surface, we also studied deuterium and methyl-group substitutions. We observe that the motion of the hydrogen, under collisionless conditions, takes place within 60 fs. At longer times, on the picosecond time scale, the hydrogen-transferred form decays with a threshold of 15.5 kJ/mol; this decay behavior was observed up to a total vibrational energy of approximately 7200 cm-1. The observed dynamics provide the global nature of the motion, which takes into account bonding before and after the motion, and the evolution of the wave packet from the initial nonequilibrium state to the transferred form along the O-H-O reaction coordinate. The vibrational periods (2pi/omega) of the relevant modes range from 13 fs (the OH stretch) to 190 fs (the low-frequency distortion) and the motion involves (in part) these coordinates. The intramolecular vibrational-energy redistribution dynamics at longer times are important to the hydrogen-bond dissociation and to the nonradiative decay of the hydrogen-transferred form

Understanding Rates of Marijuana Use and Consequences Among Adolescents in a Changing Legal Landscape.

Purpose of Review:There is not one answer to address whether marijuana use has increased, decreased, or stayed the same given changes in state legalization of medical and non-medical marijuana in the USA. Recent Findings:Evidence suggests some health benefits for medical marijuana; however, initiation of marijuana use is a risk factor for developing problem cannabis use. Though use rates have remained stable over recent years, about one in three 10th graders report marijuana use, most adolescents do not view the drug as harmful, and over 650,000 youth aged 12 to 17 struggle with cannabis use disorder. Summary:Although the health benefits of medical marijuana are becoming better understood, more research is needed. Intervention and prevention programs must better address effects of marijuana, acknowledging that while there may be some benefits medically, marijuana use can affect functioning during adolescence when the brain is still developing

Slow-light enhanced optical detection in liquid-infiltrated photonic crystals

Slow-light enhanced optical detection in liquid-infiltrated photonic crystals is theoretically studied. Using a scattering-matrix approach and the Wigner-Smith delay time concept, we show that optical absorbance benefits both from slow-light phenomena as well as a high filling factor of the energy residing in the liquid. Utilizing strongly dispersive photonic crystal structures, we numerically demonstrate how liquid-infiltrated photonic crystals facilitate enhanced light-matter interactions, by potentially up to an order of magnitude. The proposed concept provides strong opportunities for improving existing miniaturized absorbance cells for optical detection in lab-on-a-chip systems.Comment: Paper accepted for the "Special Issue OWTNM 2007" edited by A. Lavrinenko and P. J. Robert

Black African immigrants to Australia: Prejudice and the function of attitudes

In recent years there has been an increase in Black African immigrants to Australia; however, there is no social psychological research that directly examines community attitudes towards this group. Here, the findings of a community survey in Western Australia are reported using data collected from 184 Australian participants. We were particularly interested in prejudiced attitudes and the function of attitudes towards Black African immigrants. On prejudice, a reliable and valid instrument measuring attitudes towards Black African immigrants was constructed. On functions, the most frequently reported function of attitude was 'value-expressive' ('My attitudes give expression to my values'), followed by experiential-schematic ('Helps me to make sense of the world') and indirect experiential-schematic ('Media, friends and family help me to make sense of the world'). While there was no significant difference between immigrant-accepting versus immigrant-rejecting participants on the value expressive or the experiential schematic functions, rejecting participants scored higher on the indirect experiential schematic function, highlighting the salience of second-hand information. The participants' most important reason for potentially changing their own attitudes towards Black African immigrants, however, were direct experience (experiential-schematic), followed by values (value expressive) and indirect experience (indirect experiential-schematic), two functions that were equally important. Qualitative open-ended interviews about attitudes converged with these themes, and added 'integration' by assimilating Australian culture, and not being involved in criminal activities (which highlights again a role for the media). We discuss these findings and derive a clear direction for anti-prejudice strategies at community and government levels

Carbon Dioxide Production in Animal Houses: A literature review

This article deals with carbon dioxide production from farm animals; more specifically, it addresses the possibilities of using the measured carbon dioxide concentration in animal houses as basis for estimation of ventilation flow (as the ventilation flow is a key parameter of aerial emissions from animal houses). The investigations include measurements in respiration chambers and in animal houses, mainly for growing pigs and broilers. Over the last decade a fixed carbon dioxide production of 185 litres per hour per heat production unit, hpu (i.e. 1000 W of the total animal heat production at 20 oC) has often been used. The article shows that the carbon dioxide production per hpu increases with increasing respiration quotient. As the respiration quotient increases with body mass for growing animals, the carbon dioxide production per heat production unit also increases with increased body mass. The carbon dioxide production is e.g. less than 185 litres per hour per hpu for weaners and broilers and higher for growing finishing pigs and cows. The analyses show that the measured carbon dioxide production is higher in full scale animal houses than measured in respiration chambers, due to differences in manure handling. In respiration chambers there is none or very limited carbon dioxide contribution from manure; unlike in animal houses, where a certain carbon dioxide contribution from manure handling may be foreseen. Therefore, it is necessary to make a correction of data from respiration chambers, when used in full scale animal buildings as basis for estimation of ventilation flow. Based on the data reviewed in this study, we recommend adding 10% carbon dioxide production to the laboratory based carbon dioxide production for animal houses with slatted or solid floors, provided that indoor manure cellars are emptied regularly in a four weeks interval. Due to a high and variable carbon dioxide production in deep straw litter houses and houses with indoor storage of manure longer than four weeks, we do not recommend to calculate the ventilation flow based on the carbon dioxide concentration for these houses