Rational screening low-cost counter electrodes for dye-sensitized solar cells

Dye-sensitized solar cells have attracted intense research attention owing to their ease of fabrication, cost-effectiveness and high efficiency in converting solar energy. Noble platinum is generally used as catalytic counter electrode for redox mediators in electrolyte solution. Unfortunately, platinum is expensive and non-sustainable for long-term applications. Therefore, researchers are facing with the challenge of developing low-cost and earth-abundant alternatives. So far, rational screening of non-platinum counter electrodes has been hamstrung by the lack of understanding about the electrocatalytic process of redox mediators on various counter electrodes. Here, using first-principle quantum chemical calculations, we studied the electrocatalytic process of redox mediators and predicted electrocatalytic activity of potential semiconductor counter electrodes. On the basis of theoretical predictions, we successfully used rust (alpha-Fe2O3) as a new counter electrode catalyst, which demonstrates promising electrocatalytic activity towards triiodide reduction at a rate comparable to platinum.

Rational equivariant rigidity

We prove that if G is S1 or a profinite group, then all of the homotopical information of the category of rational G-spectra is captured by the triangulated structure of the rational G-equivariant stable homotopy category.

That is, for G profinite or S1, the rational G-equivariant stable homotopy category is rigid. For the case of profinite groups this rigidity comes from an intrinsic formality statement, so we carefully relate the notion of intrinsic formality of a differential graded algebra to rigidity.

Reducing Child Protection Error in Social Work: Towards an Holistic-Rational Perspective

Social work in the United Kingdom remains embroiled in concerns about child protection error. The serious injury or death of vulnerable children continues to evince much consternation in the public and private spheres. Governmental responses to these concerns invariably draw on technocratic solutions involving more procedures, case management systems, information technology and bureaucratic regulation. Such solutions flow from an implicit use of instrumental rationality based on a ‘means-end’ logic. While bringing an important perspective to the problem of child protection error, instrumental rationality has been overused limiting discretion and other modes of rational inquiry. This paper argues that the social work profession should apply an enlarged form of rationality comprising not only the instrumental-rational mode but also the critical-rational, affective-rational and communicative-rational forms. It is suggested that this combined, conceptual arsenal of rational inquiry leads to a gestalt which has been termed the holistic-rational perspective. It is also argued that embracing a more rounded perspective such as this might offer greater opportunities for reducing child protection error.

Rational Partial Choice Functions and Their Application to Belief Revision.

Necessary and sufficient conditions for choice functions to be rational have been intensively studied in the past. However, in these attempts, a choice function is completely specified. That is, given any subset of options, called an issue, the best option over that issue is always known, whilst in real-world scenarios, it is very often that only a few choices are known instead of all. In this paper, we study partial choice functions and investigate necessary and sufficient rationality conditions for situations where only a few choices are known. We prove that our necessary and sufficient condition for partial choice functions boils down to the necessary and sufficient conditions for complete choice functions proposed in the literature. Choice functions have been instrumental in belief revision theory. That is, in most approaches to belief revision, the problem studied can simply be described as the choice of possible worlds compatible with the input information, given an agent’s prior belief state. The main effort has been to devise strategies in order to infer the agents revised belief state. Our study considers the converse problem: given a collection of input information items and their corresponding revision results (as provided by an agent), does there exist a rational revision operation used by the agent and a consistent belief state that may explain the observed results?

Parasite neuropeptide biology:Seeding rational drug target selection?

The rationale for identifying drug targets within helminth neuromuscular signalling systems is based on the premise that adequate nerve and muscle function is essential for many of the key behavioural determinants of helminth parasitism, including sensory perception/host location, invasion, locomotion/orientation, attachment, feeding and reproduction. This premise is validated by the tendency of current anthelmintics to act on classical neurotransmitter-gated ion channels present on helminth nerve and/or muscle, yielding therapeutic endpoints associated with paralysis and/or death. Supplementary to classical neurotransmitters, helminth nervous systems are peptide-rich and encompass associated biosynthetic and signal transduction components - putative drug targets that remain to be exploited by anthelmintic chemotherapy. At this time, no neuropeptide system-targeting lead compounds have been reported, and given that our basic knowledge of neuropeptide biology in parasitic helminths remains inadequate, the short-term prospects for such drugs remain poor. Here, we review current knowledge of neuropeptide signalling in Nematoda and Platyhelminthes, and highlight a suite of 19 protein families that yield deleterious phenotypes in helminth reverse genetics screens. We suggest that orthologues of some of these peptidergic signalling components represent appealing therapeutic targets in parasitic helminths.

Optimising drug solubilisation in amorphous polymer dispersions: rational selection of hot-melt extrusion processing parameters

The aim of this article was to construct a T–ϕ phase diagram for a model drug (FD) and amorphous polymer (Eudragit® EPO) and to use this information to understand the impact of how temperature–composition coordinates influenced the final properties of the extrudate. Defining process boundaries and understanding drug solubility in polymeric carriers is of utmost importance and will help in the successful manufacture of new delivery platforms for BCS class II drugs. Physically mixed felodipine (FD)–Eudragit® EPO (EPO) binary mixtures with pre-determined weight fractions were analysed using DSC to measure the endset of melting and glass transition temperature. Extrudates of 10 wt% FD–EPO were processed using temperatures (110°C, 126°C, 140°C and 150°C) selected from the temperature–composition (T–ϕ) phase diagrams and processing screw speed of 20, 100 and 200rpm. Extrudates were characterised using powder X-ray diffraction (PXRD), optical, polarised light and Raman microscopy. To ensure formation of a binary amorphous drug dispersion (ADD) at a specific composition, HME processing temperatures should at least be equal to, or exceed, the corresponding temperature value on the liquid–solid curve in a F–H T–ϕ phase diagram. If extruded between the spinodal and liquid–solid curve, the lack of thermodynamic forces to attain complete drug amorphisation may be compensated for through the use of an increased screw speed. Constructing F–H T–ϕ phase diagrams are valuable not only in the understanding drug–polymer miscibility behaviour but also in rationalising the selection of important processing parameters for HME to ensure miscibility of drug and polymer.

Some Attempts in the Rational Design of Heterogeneous Catalysts Using Density Functional Theory Calculations

Heterogeneous catalysis is of great importance both industrially and academically. Rational design of heterogeneous catalysts is highly desirable, and the computational screening and design method is one of the most promising approaches for rational design of heterogeneous catalysts. Herein, we review some attempts towards the rational catalyst design using density functional theory from our group. Some general relationships and theories on the activity and selectivity are covered, such as the Brønsted–Evans–Polanyi relation, volcano curves/surfaces, chemical potentials, optimal adsorption energy window and energy descriptor of selectivity. Furthermore, the relations of these relationships and theories to the rational design are discussed, and some examples of computational screening and design method are given.

Towards rational catalyst design: a general optimization framework

Rational catalyst design is one of the most fundamental goals in heterogeneous catalysis. Herein, we briefly review our previous design work, and then introduce a general optimization framework, which converts catalyst design into an optimization problem. Furthermore, an example is given using the gradient ascent method to show how this framework can be used for rational catalyst design. This framework may be applied to other design schemes.