3D chemical model for geological macromolecules

This study defines a chemical representation of the kerogen macromolecule based on data from physicochemical analyses. The model should permit: creation of various schematic drawings representing an average macromolecule; future integration of new analytical results (for instance on structures of biomarkers or biopolymers); and determination of the distribution of chemical bonds.The models developed in this study can be represented in a 3D space, using classical chemical symbols, in the form of cyclic groups linked to each other by aliphatic chains. One cyclic group is a connected set of aromatic, naphthenoaromatic or naphthenic rings. These cyclic groups are constructed using basic elements such as atoms and bonds defined by their length and direction.Modeling of kerogen is done in three successive steps. A library is first created to define atoms, bonds and cyclic groups. Secondly, starting from a set of equations describing the analytical results, cyclic and aliphatic groups are chosen in the appropriate stoechiometric amount to match the analytical data. Finally the construction is done: cyclic groups are placed randomly in a 3D space, connections are made by aliphatic chains, and functional groups are added.The molecular modeling software Xmol^TM can be operated on APOLLO stations. It allows the creation of libraries, the calculation of chemical bonds corresponding to the analyses and the construction of macromolecules. An example is given for a type III kerogen at the beginning of diagenesis.     

Efficiency of kriging estimation for square, triangular, and hexagonal grids

Although several researchers have pointed out some advantages and disadvantages of various soil sampling designs in the presence of spatial autocorrelation, a more detailed study is presented herein which examines the geometrical relationship of three sampling designs, namely the square, the equilateral triangle, and the regular hexagon. Both advantages and disadvantages exist in the use of these designs with respect to estimation of the semivariogram and their effect on the mean square error or variance of error. This research could be used to design optimal sampling strategies; it is based on the theory of regionalized variables, in which the intrinsic hypothesis is satisfied. Among alternative designs, an equilateral triangle design gives the most reliable estimate of the semivariogram. It also gives the minimum maximum mean square error of point estimation of the concentration over the other two designs for the same number of measurements when the nugget effect is small relative to the variance. If the nugget effect is large (.90 ² or more), and the linear sampling density is >0.85r where r is the range, the hexagonal design is best. This study computes and compares the maximum mean square error for each of these designs.     

X-ray emission from planetary nebulae calculated by 1D spherical numerical simulations

We calculate the X-ray emission from both constant and time-evolving shocked fast winds blown by the central stars of planetary nebulae (PNe) and compare our calculations with observations. Using spherically symmetric numerical simulations with radiative cooling, we calculate the flow structure and the X-ray temperature and luminosity of the hot bubble formed by the shocked fast wind. We find that a constant fast wind gives results that are very close to those obtained from the self-similar solution. We show that in order for a fast shocked wind to explain the observed X-ray properties of PNe, rapid evolution of the wind is essential. More specifically, the mass-loss rate of the fast wind should be high early on when the speed is  ∼300–700 km s⁻¹  , and then it needs to drop drastically by the time the PN age reaches ∼1000 yr. This implies that the central star has a very short pre-PN (post-asymptotic giant branch) phase.     

Devising ‘policy packages’ for seismic retrofitting of residences

Natural Hazards - Collapse of residential buildings is the major cause of death during earthquakes. Seismic retrofitting of residential buildings is a cost-effective way to reduce injury and death....     

Small observatories for the UV

We describe concepts for small space telescopes that are able to provide significant UV science and can be realized with small (but realistic) budgets. The concepts are based on nano-satellites carrying small optics, with no redundancy, without producing intermediate models prior to flight model, and using COTS (custom off-the-shelf) components. We describe a few concepts of deployable optics that could provide large collecting areas and high angular resolution while packaged in the small volume of a nano-satellite. We point out areas where technological development is still required.     

On rubble-mound breakwaters of composite slope

The geometrical properties of the armor layer of rubble mound breakwaters were investigated by observations made on two cases. The first case is a laboratory-scaled model of natural rock, designed with a composite slope. The second is a breakwater in the sea, constructed with a uniform slope of tetrapods. In both cases the cross-section underwent changes, resulting in an apparently stable profile of composite slope. This implied that for stability the optimal armour layer should be of composite slope. The general nature of this profile was implied by the geometrical similarity between the two cases which were basically so different.     

Early maturation processes in coal. Part 1: Pyrolysis mass balance and structural evolution of coalified wood from the Morwell Brown Coal seam

We have developed a theoretical approach for evaluating the maturation of kerogen-like material, involving molecular dynamic reactive modelling with a reactive force field to simulate thermal stress. Morwell Brown Coal was selected to study the thermal evolution of terrestrial organic matter (OM). To achieve this, a structural model is first constructed on the basis of literature models and analytical characterization of our samples using modern 1and 2D nuclear magnetic resonance (NMR) spectroscopy, Fourier transform infrared (FTIR) spectroscopy and elemental analysis. Then, artificial maturation of the coal is performed at low conversion in order to obtain quantitative and qualitative detailed evidence for the structural evolution of the kerogen upon maturation. The chemical changes include defunctionalization of carboxyl, carbonyl and methoxy functional groups, coupled with an increase in cross linking in the residual matured kerogen. Gaseous and liquid hydrocarbons, essentially CH₄, C₄H₈ and C₁₄₊ hydrocarbons, are generated in low amount, merely via cleavage of the lignin side chain.