Intermolecular Vibrations in Liquid Secondary Chlorides

Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/69573/2/JCPSA6-52-8-4316-1.pd

Multi-scale modelling to estimate spall parameters in metallic single crystals

Modeling dynamics fracture in materials involves usage of hydrodynamic codes which solve basic conservation laws of mass, energy and momentum in space and time. This requires appropriate models to handle elastic-plastic deformation, equation of state, material strength, and fracture. Nucleation and Growth (NAG) damage model is a micro-physical model which computes amount of damage in the material by accounting for phenomena like nucleation, growth and coalescence of voids or cracks. The NAG model involves several material model parameters, such as nucleation threshold, growth threshold, etc. Traditionally these parameters are fitted to experimental void volume distributions. In the present paper we fit these parameters to molecular dynamics (MD) simulations of void nucleation and growth and use the fitted parameters in hydrodynamic simulations in a multi-scale computational approach. Cubic metallic single crystals are subjected to isotropic deformation and the nucleation of voids and their growth were post-processed from the simulations. These results are used in an in-house Particle Swarm Optimization (PSO) code to obtain NAG parameters for materials of our interest. Using these parameters in a 1D hydrodynamic code developed in-house, fracture parameters such as spall strength and thickness are obtained. The results are validated with published experimental data for Mo, Nb and Cu which have been simulated using the multi-scale model. This paper describes the application of the multi-scale model to obtain the NAG fracture model parameters of Al and its spall data. The results are compared with published experimental results in single crystal Al.Comment: 8 pages, 10 figures, 2 table

A facile one pot synthetic approach for C3N4-ZnS composite interfaces as heterojunctions for sunlight-induced multifunctional photocatalytic applications

Herein, we report a facile one pot synthetic protocol for the creation of C3N4-ZnS composite interfaces by the co-pyrolysis of a precursor mix containing zinc nitrate, melamine, and thiourea at 550°C in air. The organic-inorganic semiconductor heterojunctions thus formed displayed increased absorbance in the longer wavelength region and facilitated broad absorption of visible light compared to pure ZnS, C3N4 and conventionally synthesized hybrid samples. The decreased emission intensity, increased photocurrent generation and decreased fluorescence lifetime revealed reduced exciton recombinations in the co-pyrolysed sample containing C3N4-ZnS heterostructures. The samples displayed sunlight driven photocatalytic reduction of nitrophenol as well as hydrogen generation (4 mmol g-1 h-1) by water splitting. © The Royal Society of Chemistry 2016

Autistic Traits, Empathizing–Systemizing, and Gender Diversity

Previous research indicates a link between autism and transgender and gender-diverse identities, though the association is not yet fully understood. The current study examined autistic traits (Autism Spectrum Quotient [AQ]), empathizing (Empathizing Quotient-Short [EQ-S]), and systemizing (Systemizing Quotient-Short [SQ-S]) in a sample of 89 adults and aimed to test whether gender-diverse individuals exhibit cognitive profiles consistent with predictions derived from the Extreme Male Brain (EMB) theory. As most research has considered only cisgender people, we recruited a more diverse sample by contacting > 200 UK LGBTQ+ organizations and posting on social media. A range of non-cisgender identities (e.g., transgender male, transgender female, non-binary, genderqueer, transmasculine) and non-heterosexual orientations (e.g., bisexual) were represented, and participants were categorized into one of four groups: (1) assigned female at birth but does not identify as female (transgender AFAB) (n = 32), (2) cisgender female (n = 21), (3) assigned male at birth but does not identify as male (transgender AMAB) (n = 18), and (4) cisgender male (n = 18). After controlling for age and autism diagnostic status, transgender AFAB participants had marginally higher AQ scores, and significantly higher SQ-S and systemizing-relative-to-empathizing (D) scores, compared with the cisgender female group. No such differences were detected between the transgender AMAB and cisgender male groups. Our findings are broadly in line with predictions derived from the EMB theory, though as no transgender AFAB participants reported being heterosexual, it was not possible to determine whether these effects relate specifically to gender identity, to sexual orientation, or to both

Sex and age differences in "theory of mind" across 57 countries using the English version of the "Reading the Mind in the Eyes" Test.

The "Reading the Mind in the Eyes" Test (Eyes Test) is a widely used assessment of "theory of mind." The NIMH Research Domain Criteria recommends it as one of two tests for "understanding mental states." Previous studies have demonstrated an on-average female advantage on the Eyes Test. However, it is unknown whether this female advantage exists across the lifespan and across a large number of countries. Thus, we tested sex and age differences using the English version of the Eyes Test in adolescents and adults across 57 countries. We also tested for associations with sociodemographic and cognitive/personality factors. We leveraged one discovery dataset (N = 305,726) and three validation datasets (Ns = 642; 5,284; and 1,087). The results show that: i) there is a replicable on-average female advantage in performance on the Eyes Test; ii) performance increases through adolescence and shallowly declines across adulthood; iii) the on-average female advantage is evident across the lifespan; iv) there is a significant on-average female advantage in 36 out of 57 countries; v) there is a significant on-average female advantage on translated (non-English) versions of the Eyes Test in 12 out of 16 countries, as confirmed by a systematic review; vi) D-scores, or empathizing-systemizing, predict Eyes Test performance above and beyond sex differences; and vii) the female advantage is negatively linked to "prosperity" and "autonomy," and positively linked to "collectivism," as confirmed by exploratory country-level analyses. We conclude that the on-average female advantage on the Eyes Test is observed across ages and most countries

Assignment of torsion and low frequency bending vibrations of secondary chlorides

Far infrared and Raman spectra of 2-chloropropane, 2-chlorobutane and dl- and meso-2,4-dichloropentane have been analyzed in order to assign the torsional force constants in the valence force field for secondary chlorides. Band assignments have been based on experimental data as well as preliminary normal vibration calculations. With incorporation of torsional force constants, and a global refinement of the force field, the observed low frequency bands of the above molecules, as well as those of 3-chloropentane, are very well accounted for.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/33808/1/0000064.pd

Gene-environment correlations and causal effects of childhood maltreatment on physical and mental health: a genetically informed approach.

BACKGROUND: Childhood maltreatment is associated with poor mental and physical health. However, the mechanisms of gene-environment correlations and the potential causal effects of childhood maltreatment on health are unknown. Using genetics, we aimed to delineate the sources of gene-environment correlation for childhood maltreatment and the causal relationship between childhood maltreatment and health. METHODS: We did a genome-wide association study meta-analysis of childhood maltreatment using data from the UK Biobank (n=143 473), Psychiatric Genomics Consortium (n=26 290), Avon Longitudinal Study of Parents and Children (n=8346), Adolescent Brain Cognitive Development Study (n=5400), and Generation R (n=1905). We included individuals who had phenotypic and genetic data available. We investigated single nucleotide polymorphism heritability and genetic correlations among different subtypes, operationalisations, and reports of childhood maltreatment. Family-based and population-based polygenic score analyses were done to elucidate gene-environment correlation mechanisms. We used genetic correlation and Mendelian randomisation analyses to identify shared genetics and test causal relationships between childhood maltreatment and mental and physical health conditions. FINDINGS: Our meta-analysis of genome-wide association studies (N=185 414) identified 14 independent loci associated with childhood maltreatment (13 novel). We identified high genetic overlap (genetic correlations 0·24-1·00) among different maltreatment operationalisations, subtypes, and reporting methods. Within-family analyses provided some support for active and reactive gene-environment correlation but did not show the absence of passive gene-environment correlation. Robust Mendelian randomisation suggested a potential causal role of childhood maltreatment in depression (unidirectional), as well as both schizophrenia and ADHD (bidirectional), but not in physical health conditions (coronary artery disease, type 2 diabetes) or inflammation (C-reactive protein concentration). INTERPRETATION: Childhood maltreatment has a heritable component, with substantial genetic correlations among different operationalisations, subtypes, and retrospective and prospective reports of childhood maltreatment. Family-based analyses point to a role of active and reactive gene-environment correlation, with equivocal support for passive correlation. Mendelian randomisation supports a (primarily bidirectional) causal role of childhood maltreatment on mental health, but not on physical health conditions. Our study identifies research avenues to inform the prevention of childhood maltreatment and its long-term effects. FUNDING: Wellcome Trust, UK Medical Research Council, Horizon 2020, National Institute of Mental Health, and National Institute for Health Research Biomedical Research Centre

Neurodegeneration and Epilepsy in a Zebrafish Model of CLN3 Disease (Batten Disease)

The neuronal ceroid lipofuscinoses are a group of lysosomal storage disorders that comprise the most common, genetically heterogeneous, fatal neurodegenerative disorders of children. They are characterised by childhood onset, visual failure, epileptic seizures, psychomotor retardation and dementia. CLN3 disease, also known as Batten disease, is caused by autosomal recessive mutations in the CLN3 gene, 80–85% of which are a ~1 kb deletion. Currently no treatments exist, and after much suffering, the disease inevitably results in premature death. The aim of this study was to generate a zebrafish model of CLN3 disease using antisense morpholino injection, and characterise the pathological and functional consequences of Cln3 deficiency, thereby providing a tool for future drug discovery. The model was shown to faithfully recapitulate the pathological signs of CLN3 disease, including reduced survival, neuronal loss, retinopathy, axonopathy, loss of motor function, lysosomal storage of subunit c of mitochondrial ATP synthase, and epileptic seizures, albeit with an earlier onset and faster progression than the human disease. Our study provides proof of principle that the advantages of the zebrafish over other model systems can be utilised to further our understanding of the pathogenesis of CLN3 disease and accelerate drug discovery

Sebomic identification of sex- and ethnicity-specific variations in residual skin surface components (RSSC) for bio-monitoring or forensic applications

Background: “Residual skin surface components” (RSSC) is the collective term used for the superficial layer of sebum, residue of sweat, small quantities of intercellular lipids and components of natural moisturising factor present on the skin surface. Potential applications of RSSC include use as a sampling matrix for identifying biomarkers of disease, environmental exposure monitoring, and forensics (retrospective identification of exposure to toxic chemicals). However, it is essential to first define the composition of “normal” RSSC. Therefore, the aim of the current study was to characterise RSSC to determine commonalities and differences in RSSC composition in relation to sex and ethnicity. Methods: Samples of RSSC were acquired from volunteers using a previously validated method and analysed by high-pressure liquid chromatography–atmospheric pressure chemical ionisation–mass spectrometry (HPLC-APCI-MS). The resulting data underwent sebomic analysis. Results: The composition and abundance of RSSC components varied according to sex and ethnicity. The normalised abundance of free fatty acids, wax esters, diglycerides and triglycerides was significantly higher in males than females. Ethnicity-specific differences were observed in free fatty acids and a diglyceride. Conclusions: The HPLC-APCI-MS method developed in this study was successfully used to analyse the normal composition of RSSC. Compositional differences in the RSSC can be attributed to sex and ethnicity and may reflect underlying factors such as diet, hormonal levels and enzyme expression.Peer reviewedFinal Published versio

The genetics of cortical organisation and development: A study of 2,347 neuroimaging phenotypes

Our understanding of the genetic architecture of the human cerebral cortex is limited both in terms of the diversity of brain structural phenotypes and the anatomical granularity of their associations with genetic variants. Here, we conducted genome-wide association meta-analysis of 13 structural and diffusion magnetic resonance imaging derived cortical phenotypes, measured globally and at 180 bilaterally averaged regions in 36,843 individuals from the UK Biobank and the ABCD cohorts. These phenotypes include cortical thickness, surface area, grey matter volume, and measures of folding, neurite density, and water diffusion. We identified 4,349 experiment-wide significant loci associated with global and regional phenotypes. Multiple lines of analyses identified four genetic latent structures and causal relationships between surface area and some measures of cortical folding. These latent structures partly relate to different underlying gene expression trajectories during development and are enriched for different cell types. We also identified differential enrichment for neurodevelopmental and constrained genes and demonstrate that common genetic variants associated with surface area and volume specifically are associated with cephalic disorders. Finally, we identified complex inter-phenotype and inter-regional genetic relationships among the 13 phenotypes which reflect developmental differences among them. These analyses help refine the role of common genetic variants in human cortical development and organisation