GRADIENT CORRECTIONS IN DENSITY-FUNCTIONAL THEORY CALCULATIONS FOR SURFACES - CO ON PD(110)

Ab initio total energy calculations have been performed for CO chemisorption on Pd(110). Local density approximation (LDA) calculations yield chemisorption energies which are significantly higher than experimental values but inclusion of the generalised gradient approximation (GGA) gives better agreement. In general, sites with higher coordination of the adsorbate to surface atoms lead to a larger degree of overbinding with LDA, and give larger corrections with GGA. The reason is discussed using a first-order perturbation approximation. It is concluded that this may be a general failure of LDA for chemisorption energy calculations. This conclusion may be extended to many surface calculations, such as potential energy surfaces for diffusion.

Probing The effects of Experimental Conditions on the Character of Drug-Polymer Phase Diagrams Constructed Using Flory-Huggins Theory

Purpose: Amorphous drug-polymer solid dispersions have been found to result in improved drug dissolution rates when compared to their crystalline counterparts. However, when the drug exists in the amorphous form it will possess a higher Gibb’s free energy than its associated crystalline state and can recrystallize. Drug-polymer phase diagrams constructed through the application of the Flory Huggins (F-H) theory contain a wealth of information regarding thermodynamic and kinetic stability of the amorphous drug-polymer system. This study was aimed to evaluate the effects of various experimental conditions on the solubility and miscibility detections of drug-polymer binary system. Methods: Felodipine (FD)-Polyvinylpyrrolidone (PVP) K15 (PVPK15) and FD-Polyvinylpyrrolidone/vinyl acetate (PVP/VA64) were the selected systems for this research. Physical mixtures with different drug loadings were mixed and ball milled. These samples were then processed using Differential Scanning Calorimetry (DSC) and measurements of melting point (Tend) and glass transition (Tg) were detected using heating rates of 0.5, 1.0 and 5.0°C/min. Results: The melting point depression data was then used to calculate the F-H interaction parameter (χ) and extrapolated to lower temperatures to complete the liquid–solid transition curves. The theoretical binodal and spinodal curves were also constructed which were used to identify regions within the phase diagram. The effects of polymer selection, DSC heating rate, time above parent polymer Tg and polymer molecular weight were investigated by identifying amorphous drug miscibility limits at pharmaceutically relevant temperatures. Conclusion: The potential implications of these findings when applied to a non-ambient processing method such as Hot Melt Extrusion (HME) are also discussed.

Employment regulation, game theory, and the lacuna in employee participation in liberal economies

Employee participation is a vital ingredient of what the International Labour Organization (ILO) calls ‘representation security’. This article provides theoretical and empirical insights relating to social policy impact of worker participation, specifically the European Information and Consultation Directive (ICD) for employee voice rights. While existing research on the ICD offers important empirical insights, there is a need for further theoretical analysis to examine the potential effectiveness of the regulations in liberal market economies (LMEs). Drawing on data from 16 case studies, the article uses game theory and the prisoner's dilemma framework to explain why national implementing legislation is largely ineffective in diffusing mutual gains cooperation in two LMEs: UK and the Republic of Ireland. Three theoretical (metaphorical) propositions advance understanding of the policy impact of national information & consultation regulations in LMEs.

Competency-Based Theory For Achieving Innovation: The Case Of Post-Disaster Reconstruction

For those working in the humanitarian sector, achieving positive outcomes for postdisaster communities through reconstruction projects is a pressing concern. In the wake of recent natural disasters, NGOs have become increasingly involved in the permanent reconstruction of affected communities. They have encountered significant barriers as they implement reconstruction programmes and this paper argues that it is important to address the visible lack of innovation that is partially to blame. The theoretical bedrock of a current research project will be used as the starting point for this argument, the overall goal of which is to design a competency-based framework model that can be used by NGOs in post-disaster reconstruction projects. Drawing on established theories of management, a unique perspective has been developed from which a competency-based reconstruction theory emerges. This theoretical framework brings together 3 distinct fields; Disaster Management, Strategic Management and Project Management, each vital
to the success of the model. The objectives of this paper are a) to investigate the role of NGOs in post-disaster reconstruction and establish the current standard of practice b) to determine the extent to which NGOs have the opportunity to contribute to sustainable community development through reconstruction c) to outline the main factors of a theoretical framework first proposed by Von Meding et al. 2009 and d) to identify the innovative measures that can be taken by NGOs to achieve more positive outcomes in their interventions. It is important that NGOs involved in post-disaster reconstruction become familiar with concepts and strategies such as those contained in this paper. Competency-based organizational change on the basis of this theory has the potential to help define the standard of best practice to which future NGO projects might align themselves.