Light-induced electron spin polarization in the ground state of water-soluble copper porphyrins

Light-induced spin-polarized transient EPR spectra are reported for several water-soluble copper porphyrins. The spectra are assigned to the doublet ground state, with emissive spin polarization resulting from photoexcitation and subsequent electronic relaxation. In contrast to other systems for which polarization of a doublet ground state has been observed, the exchange interactions in the copper porphyrins are strong and the geometry is fixed. It is proposed that intersystem crossing from the photoexcited trip-doublet to the trip-quartet state can lead to net polarization of the spin system and that this polarization is maintained during electronic decay, possibly via charge-transfer and exciplex states. The intensity of the observed spin polarization is essentially independent of the molecular orientation in the external field, but is strongly dependent on the nature of the charged peripheral groups. Possible reasons for this behavior are discussed.     

Hopping and optical absorption of electrons in nano-porous crystal 12CaO·7Al2O3

Recently it has been discovered that a nano-porous main group oxide 12CaO·7Al₂O₃ (C12A7) can be converted from a wide-gap insulator to a good transparent conductor. Using ab initio modelling we explain good conductivity of this material by very small barriers for hopping of localised electrons between neighbouring positive cages. We show that optical absorption of C12A7 in infrared region and at energies higher than 2.7 eV is due to inter-cage and intra-cage electron transitions, respectively. The proposed mechanisms can be useful in further search for conducting transparent media.     

Experimental evidence of a relationship between monomer plasma residence time and carboxyl group retention in acrylic acid plasma polymers

Decreasing carboxyl retention in deposits from the glow region of an acrylic acid plasma was measured by X-ray photoelectron spectroscopy and chemical derivatisation as the collection distance from the monomer vapour inlet was increased. Volatilisation of plasma polymerised acrylic acid was detected after trifluoroethanol derivatisation; this is correlated with evaporation of low molecular weight components observed previously.     

On a large-gain theorem

The aim of this paper is to give a general quantitative requirement which the loop gain must satisfy in order to stabilize a given unstable (possibly nonlinear and time-varying) plant, namely that the gain must exceed one.     

Decision Making Effectiveness in Wildfire Incident Management Teams

During large scale wildfires, suppression activities are carried out under the direction of an Incident Management Team (IMT). The aim of the research was to increase understanding of decision processes potentially related to IMT effectiveness. An IMT comprises four major functions: Command, Operations, Planning, and Logistics. Four methodologies were used to study IMT processes: computer simulation experiments; analyses of wildfire reports; interviews with IMT members; and cognitive ethnographic studies of IMTs. Three processes were important determinants of IMT effectiveness: information management and cognitive overload; matching component function goals to overall goals; and team metacognition to detect and counter task‐disruptive developments. These processes appear to be complex multi‐person analogues of individual Incident Command processes identified previously. The findings have implications for issues such as: creating IMTs; training IMTs; managing IMTs; and providing decision support to IMTs.     

A One-Dimensional Nonlocal Damage-Plasticity Model for Ductile Materials

This paper presents a new 1-D non-local damage-plasticity deformation model for ductile materials. It uses the thermodynamic framework described in Houlsby and Puzrin (2000) and holds, nevertheless, some similarities with Lemaitre’s (1971) approach. A 1D finite element (FE) model of a bar fixed at one end and loaded in tension at the other end is introduced. This simple model demonstrates how the approach can be implemented within the finite element framework, and that it is capable of capturing both the pre-peak hardening and post-peak softening (generally responsible for models instability) due to damage-induced stiffness and strength reduction characteristic of ductile materials. It is also shown that the approach has further advantages of achieving some degree of mesh independence, and of being able to capture deformation size effects. Finally, it is illustrated how the model permits the calculation of essential work of rupture (EWR), i.e. the specific energy per unit cross-sectional area that is needed to cause tensile failure of a specimen.     

Optimized hydrogen positions for aluminium and iron containing hydroxide minerals

The structures of a number of hydroxide and oxyhydroxide minerals have previously been reported without the hydrogen positions explicitly defined. Here we use two atomic scale computer simulation techniques, one based on classical ionic potentials, the other on density functional theory (DFT), to predict these positions. The aim is not only to provide data that can be used as the basis for future experimental structure optimizations but also model parameters that can be used to predict complex hydroxide structures. The efficacy of the approach is demonstrated through the comparison of predicted and experimental data for minerals whose hydrogen positions are known.     

Modeling of precipitation hardening in Mg-based alloys

This work deals with the development of Mg-based alloys with enhanced properties at elevated temperatures. This is achieved by precipitation of binary phases such as MgZn₂ and Mg₂Sn during the aging of these alloys. The aim of the present work is to develop and calibrate a model for precipitation hardening in Mg-based alloys, as different types of precipitates form simultaneously. The modified Langer-Schwartz approach, while taking into account nucleation, growth and coarsening of the new phase precipitations, was used for the analysis of precipitates’ evolution and precipitation hardening during aging of Mg-based alloys. Two strengthening mechanisms associated with particle-dislocation interaction (shearing and bypassing) were considered to be operating simultaneously due to particle size-distribution. Parameters of the model, R _N i and k _{σ i} , were found by fitting of calculated densities and average sizes of precipitates with ones estimated from experiments. The effective diffusion coefficients of phase formation processes, which determine the strengthening kinetics, were estimated from the hardness maximum positions on the aging curves.