Structure determination from powder data : Mogul and CASTEP

When solving the crystal structure of complex molecules from powder data, accurately locating the global minimum can be challenging, particularly where the number of internal degrees of freedom is large. The program Mogul provides a convenient means to access typical torsion angle ranges for fragments related to the molecule of interest. The impact that the application of modal torsion angle constraints has on the structure determination process of two structure solution attempts using DASH is presented. Once solved, accurate refinement of a molecular structure against powder data can also present challenges. Geometry optimisation using density functional theory in CASTEP is shown to be an effective means to locate hydrogen atom positions reliably and return a more accurate description of molecular conformation and intermolecular interactions than global optimisation and Rietveld refinement alone

The face-space duality hypothesis: a computational model

Valentine's face-space suggests that faces are represented in a psychological multidimensional space according to their perceived properties. However, the proposed framework was initially designed as an account of invariant facial features only, and explanations for dynamic features representation were neglected. In this paper we propose, develop and evaluate a computational model for a twofold structure of the face-space, able to unify both identity and expression representations in a single implemented model. To capture both invariant and dynamic facial features we introduce the face-space duality hypothesis and subsequently validate it through a mathematical presentation using a general approach to dimensionality reduction. Two experiments with real facial images show that the proposed face-space: (1) supports both identity and expression recognition, and (2) has a twofold structure anticipated by our formal argument

Cognitive representations of disability behaviours in people with mobility limitations : consistency with theoretical constructs

Disability is conceptualised as behaviour by psychological theory and as a result of bodily impairment by medical models. However, how people with disabilities conceptualise those disabilities is unclear. The purpose of this study was to examine disability representations in people with mobility disabilities. Thirteen people with mobility disabilities completed personal repertory grids (using the method of triads) applied to activities used to measure disabilities. Ten judges with expertise in health psychology then examined the correspondence between the elicited disability constructs and psychological and medical models of disability. Participants with mobility disabilities generated 73 personal constructs ofdisability. These constructs were judged consistent with the content of two psychological models, namely the theory of planned behaviour and social cognitive theory and with the main medical model of disability, the International Classification of Functioning Disability and Health.Individuals with activity limitations conceptualise activities in a manner that is compatible with both psychological and medical models. This ensures adequate communication in contexts where the medical model is relevant, e.g. clinical contexts, as well as in everyday conversation about activities and behaviours. Finally, integrated models of disability may be of value for theory driven interdisciplinary approaches to disability and rehabilitation

Nuclear Stopping as A Probe to In-medium Nucleon-nucleon Cross Section in Intermediate Energy Heavy Ion Collisions

Using an isospin-dependent quantum molecular dynamics, nuclear stopping in intermediate heavy ion collisions has been studied. The calculation has been done for colliding systems with different neutron-proton ratios in beam energy ranging from 15MeV/u to 150MeV/u. It is found that, in the energy region from above Fermi energy to 150MeV/u, nuclear stopping is very sensitive to the isospin dependence of in-medium nucleon-nucleon cross section, but insensitive to symmetry potential. From this investigation, we propose that nuclear stopping can be used as a new probe to extract the information on the isospin dependence of in-medium nucleon-nucleon cross section in intermediate energy heavy ion collisions

Theory of high-energy emission from the pulsar/Be-star system PSR 1259−-63 I: radiation mechanisms and interaction geometry

We study the physical processes of the PSR B1259-63 system containing a 47 ms pulsar orbiting around a Be star in a highly eccentric orbit. Motivated by the results of a multiwavelength campaign during the January 1994 periastron passage of PSR B1259-63, we discuss several issues regarding the mechanism of high-energy emission. Unpulsed power law emission from the this system was detected near periastron in the energy range 1-200 keV. We find that the observed high energy emission from the PSR B1259-63 system is not compatible with accretion or propeller-powered emission. Shock-powered high-energy emission produced by the pulsar/outflow interaction is consistent with all high energy observations. By studying the evolution of the pulsar cavity we constrain the magnitude and geometry of the mass outflow outflow of the Be star. The pulsar/outflow interaction is most likely mediated by a collisionless shock at the internal boundary of the pulsar cavity. The system shows all the characteristics of a {\it binary plerion} being {\it diffuse} and {\it compact} near apastron and periastron, respectively. The PSR B1259-63 cavity is subject to different radiative regimes depending on whether synchrotron or inverse Compton (IC) cooling dominates the radiation of electron/positron pairs advected away from the inner boundary of the pulsar cavity. The highly non-thermal nature of the observed X-ray/gamma-ray emission near periastron establishes the existence of an efficient particle acceleration mechanism within a timescale shown to be less than $\sim 10^2-10^3$ s. A synchrotron/IC model of emission of e\pm-pairs accelerated at the inner shock front of the pulsar cavity and adiabatically expanding in the MHD flow provides an excellent explanation of the observed time variableX-ray flux and spectrum from the PSRComment: 68 pages, accepted for publication in the Astrophys. J. on Aug. 26, 199

Wealth Condensation in Pareto Macro-Economies

We discuss a Pareto macro-economy (a) in a closed system with fixed total wealth and (b) in an open system with average mean wealth and compare our results to a similar analysis in a super-open system (c) with unbounded wealth. Wealth condensation takes place in the social phase for closed and open economies, while it occurs in the liberal phase for super-open economies. In the first two cases, the condensation is related to a mechanism known from the balls-in-boxes model, while in the last case to the non-integrable tails of the Pareto distribution. For a closed macro-economy in the social phase, we point to the emergence of a ``corruption'' phenomenon: a sizeable fraction of the total wealth is always amassed by a single individual.Comment: 4 pages, 1 figur

Isospin relaxation time in heavy-ion collisions at intermediate energies

Using an isospin-dependent transport model, we have studied the isospin and momentum relaxation times in the heavy residues formed in heavy-ion collisions at intermediate energies. It is found that only at incident energies below the Fermi energy, chemical or thermal equilibrium can be reached before dynamical instability is developed in the heavy residues. Also, the isospin relaxation time is shorter (longer) than that for momentum at beam energies lower (higher) than the Fermi energy.Comment: 8 pages Latex + 2 ps Figs.; Phys. Rev. C in pres