Structural properties of a family of hydrogen-bonded co-crystals formed between gemfibrozil and hydroxy derivatives of t-butylamine, determined directly from powder X-ray diffraction data

We report the formation and structural properties of co-crystals containing gemfibrozil and hydroxy derivatives of t-butylamine H2NC(CH3)3-n(CH2OH)n, with n=0, 1, 2 and 3. In each case, a 1:1 co-crystal is formed, with transfer of a proton from the carboxylic acid group of gemfibrozil to the amino group of the t-butylamine derivative. All of the co-crystal materials prepared are polycrystalline powders, and do not contain single crystals of suitable size and/or quality for single crystal X-ray diffraction studies. Structure determination of these materials has been carried out directly from powder X-ray diffraction data, using the direct-space Genetic Algorithm technique for structure solution followed by Rietveld refinement. The structural chemistry of this series of co-crystal materials reveals well-defined structural trends within the first three members of the family (n=0, 1, 2), but significantly contrasting structural properties for the member with n=3. © 2007 Elsevier Inc. All rights reserved.

MACPROP:a revised program for the refinement of satellite orbital parameters

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Global non-dynamic refinement of radial orbit error for altimetric earth satellites

The accuracy of altimetrically derived oceanographic and geophysical information is limited by the precision of the radial component of the satellite ephemeris. A non-dynamic technique is proposed as a method of reducing the global radial orbit error of altimetric satellites. This involves the recovery of each coefficient of an analytically derived radial error correction through a refinement of crossover difference residuals. The crossover data is supplemented by absolute height measurements to permit the retrieval of otherwise unobservable geographically correlated and linearly combined parameters. The feasibility of the radial reduction procedure is established upon application to the three day repeat orbit of SEASAT. The concept of arc aggregates is devised as a means of extending the method to incorporate longer durations, such as the 35 day repeat period of ERS-1. A continuous orbit is effectively created by including the radial misclosure between consecutive long arcs as an infallible observation. The arc aggregate procedure is validated using a combination of three successive SEASAT ephemerides. A complete simulation of the 501 revolution per 35 day repeat orbit of ERS-1 is derived and the recovery of the global radial orbit error over the full repeat period is successfully accomplished. The radial reduction is dependent upon the geographical locations of the supplementary direct height data. Investigations into the respective influences of various sites proposed for the tracking of ERS-1 by ground-based transponders are carried out. The potential effectiveness on the radial orbital accuracy of locating future tracking sites in regions of high latitudinal magnitude is demonstrated.

Automatic refinement of constructive solid geometry models

Geometric information relating to most engineering products is available in the form of orthographic drawings or 2D data files. For many recent computer based applications, such as Computer Integrated Manufacturing (CIM), these data are required in the form of a sophisticated model based on Constructive Solid Geometry (CSG) concepts. A recent novel technique in this area transfers 2D engineering drawings directly into a 3D solid model called `the first approximation'. In many cases, however, this does not represent the real object. In this thesis, a new method is proposed and developed to enhance this model. This method uses the notion of expanding an object in terms of other solid objects, which are either primitive or first approximation models. To achieve this goal, in addition to the prepared subroutine to calculate the first approximation model of input data, two other wireframe models are found for extraction of sub-objects. One is the wireframe representation on input, and the other is the wireframe of the first approximation model. A new fast method is developed for the latter special case wireframe, which is named the `first approximation wireframe model'. This method avoids the use of a solid modeller. Detailed descriptions of algorithms and implementation procedures are given. In these techniques utilisation of dashed line information is also considered in improving the model. Different practical examples are given to illustrate the functioning of the program. Finally, a recursive method is employed to automatically modify the output model towards the real object. Some suggestions for further work are made to increase the domain of objects covered, and provide a commercially usable package. It is concluded that the current method promises the production of accurate models for a large class of objects.

Satellite borne radar altimetry : empirical orbit refinement and ocean signal recovery techniques

Measurements of the sea surface obtained by satellite borne radar altimetry are irregularly spaced and contaminated with various modelling and correction errors. The largest source of uncertainty for low Earth orbiting satellites such as ERS-1 and Geosat may be attributed to orbital modelling errors. The empirical correction of such errors is investigated by examination of single and dual satellite crossovers, with a view to identifying the extent of any signal aliasing: either by removal of long wavelength ocean signals or introduction of additional error signals. From these studies, it was concluded that sinusoidal approximation of the dominant one cycle per revolution orbit error over arc lengths of 11,500 km did not remove a significant mesoscale ocean signal. The use of TOPEX/Poseidon dual crossovers with ERS-1 was shown to substantially improve the radial accuracy of ERS-1, except for some absorption of small TOPEX/Poseidon errors. The extraction of marine geoid information is of great interest to the oceanographic community and was the subject of the second half of this thesis. Firstly through determination of regional mean sea surfaces using Geosat data, it was demonstrated that a dataset with 70cm orbit error contamination could produce a marine geoid map which compares to better than 12cm with an accurate regional high resolution gravimetric geoid. This study was then developed into Optimal Fourier Transform Interpolation, a technique capable of analysing complete altimeter datasets for the determination of consistent global high resolution geoid maps. This method exploits the regular nature of ascending and descending data subsets thus making possible the application of fast Fourier transform algorithms. Quantitative assessment of this method was limited by the lack of global ground truth gravity data, but qualitative results indicate good signal recovery from a single 35-day cycle.

Using organoclay to promote morphology refinement and co-continuity in high-density polyethylene/polyamide 6 blends - Effect of filler content and polymer matrix composition

We investigate the gradual changes of the microstructure of two blends of high-density polyethylene (HDPE) and polyamide 6 (PA6) at opposite composition filled with increasing amounts of an organomodified clay. The filler locates preferentially inside the polyamide phase, bringing about radical alterations in the micron-scale arrangement of the polymer phases. When the host polyamide represents the major constituent, a sudden reduction of the average sizes of the polyethylene droplets was observed upon addition of even low amounts of organoclay. A morphology refinement was also noticed at low filler contents when the particles distributes inside the minor phase. In this case, however, keep increasing the organoclay content eventually results in a high degree of PA6 phase continuity. Rheological analyses reveal that the filler loading at which the polyamide assembles in a continuous network corresponds to the critical threshold for its rheological transition from a liquid- to a gel-like behaviour, which is indicative of the structuring of the filler inside the host PA6. On the basis of this finding, a schematic mechanism is proposed in which the role of the filler in driving the space arrangement of the polymer phases is discussed. Finally, we show that the synergism between the reinforcing action of the filler and its ability to affect the blend microstructure can be exploited in order to enhance relevant technological properties of the materials, such as their high temperature structural integrity.