Efficient Estimation of the Equilibrium Solution-Phase Fugacity of Soluble Nonelectrolyte Solids in Binary Solvents by Molecular Simulation

We present an efficient means to estimate the concentration-dependent solution-phase fugacity of soluble nonelectrolyte solids in binary solvents by molecular simulation. The underlying assumption of the proposed method is that the solute does not associate or interact with other solute molecules in solution. Solute–solvent and solvent–solvent interactions are taken into account by calculation of the solute solution-phase fugacity at infinite dilution by molecular simulation, and the concentration dependence of the fugacity is taken into account analytically by a combinatorial activity coefficient model. The required simulation data can be computed using any conventional free energy calculation methodology available in many open-source simulation software packages. Moreover, with knowledge of the fugacity of the solid phase, the equilibrium solubility can be calculated. The method has advantages over empirical descriptor-based methods in that the molecular simulations enable insight into the underlying driving forces of the process and do not require extensive parametrization against experimental data. Results are presented for acetaminophen in binary aqueous solvents of water/acetone and water/2-propanol. For both solvent systems, we compare five solute force fields, giving insight into force field selection to yield accurate predictions. Also, predictions are made using the UNIFAC group-contribution method and the state-of-the-art 2005 revised MOSCED model, demonstrating that the accuracy of molecular simulation can be comparable to that of conventional methods for predictive purposes

Efficient Estimation of the Equilibrium Solution-Phase Fugacity of Soluble Nonelectrolyte Solids in Binary Solvents by Molecular Simulation

We present an efficient means to estimate the concentration-dependent solution-phase fugacity of soluble nonelectrolyte solids in binary solvents by molecular simulation. The underlying assumption of the proposed method is that the solute does not associate or interact with other solute molecules in solution. Solute–solvent and solvent–solvent interactions are taken into account by calculation of the solute solution-phase fugacity at infinite dilution by molecular simulation, and the concentration dependence of the fugacity is taken into account analytically by a combinatorial activity coefficient model. The required simulation data can be computed using any conventional free energy calculation methodology available in many open-source simulation software packages. Moreover, with knowledge of the fugacity of the solid phase, the equilibrium solubility can be calculated. The method has advantages over empirical descriptor-based methods in that the molecular simulations enable insight into the underlying driving forces of the process and do not require extensive parametrization against experimental data. Results are presented for acetaminophen in binary aqueous solvents of water/acetone and water/2-propanol. For both solvent systems, we compare five solute force fields, giving insight into force field selection to yield accurate predictions. Also, predictions are made using the UNIFAC group-contribution method and the state-of-the-art 2005 revised MOSCED model, demonstrating that the accuracy of molecular simulation can be comparable to that of conventional methods for predictive purposes

Identification and treatment of offenders with attention-deficit/hyperactivity disorder in the prison population: a practical approach based upon expert consensus

Abstract Background Around 25% of prisoners meet diagnostic criteria for attention-deficit/hyperactivity disorder (ADHD). Because ADHD is associated with increased recidivism and other functional and behavioural problems, appropriate diagnosis and treatment can be a critical intervention to improve outcomes. While ADHD is a treatable condition, best managed by a combination of medication and psychological treatments, among individuals in the criminal justice system ADHD remains both mis- and under-diagnosed and consequently inadequately treated. We aimed to identify barriers within the prison system that prevent appropriate intervention, and provide a practical approach to identify and treat incarcerated offenders with ADHD. Methods The United Kingdom ADHD Partnership hosted a consensus meeting to discuss practical interventions for youth (< 18 years) and adult (≥18 years) offenders with ADHD. Experts at the meeting addressed prisoners’ needs for effective identification, treatment, and multiagency liaison, and considered the requirement of different approaches based on age or gender. Results The authors developed a consensus statement that offers practical advice to anyone working with prison populations. We identified specific barriers within the prison and criminal justice system such as the lack of adequate: staff and offender awareness of ADHD symptoms and treatments; trained mental health staff; use of appropriate screening and diagnostic tools; appropriate multimodal interventions; care management; supportive services; multiagency liaison; and preparation for prison release. Through discussion, a consensus was reached regarding prisoners’ needs, effective identification, treatment and multiagency liaison and considered how this may differ for age and gender. Conclusions This practical approach based upon expert consensus will inform effective identification and treatment of offenders with ADHD. Appropriate intervention is expected to have a positive impact on the offender and society and lead to increased productivity, decreased resource utilization, and most importantly reduced rates of re-offending. Research is still needed, however, to identify optimal clinical operating models and to monitor their implementation and measure their success. Furthermore, government support will likely be required to effect change in criminal justice and mental health service policies

Sexual and gender minorities in disaster [Editorial]

This article introduces a themed section of Gender, Place and Culture on ‘Sexual and Gender Minorities in Disaster’. This introduction frames the articles constituting the themed section, which together contribute important insights to the growing body of research, policy and practice on the experiences of sexual and gender minorities in disasters. The introduction positions the themed section at the intersection of disaster studies and geography. We briefly discuss how each discipline has attended to sexual and gender minorities to date, and suggest ways in which each discipline can enrich the other through collaborative scholarship on sexual and gender minorities in disaster. Importantly, we draw attention to critical limitations and occlusions concerning sexual and gender minorities in disaster risk reduction (DRR) policy and practice. Redressing these gaps in DRR globally should be a critical focus for future collaborative and applied research on sexual and gender minorities in disaster