Chemical composition structure relationship

The relationship between chemical composition, structure and properties for the copolymers has been described in det elsewhere [68,69]. In general it is found that the glass transition temperature T, and the Young s modulus increase with hard segment content and heat treatment temperature. It was found that the material with the optimum composition and properties had a value of T, of 80°C and a Young s modulus (isotropic) of 1.7 GPa, both of which are typical of a conventional glassy polymer. 

Chemistry produces many materials, other than drugs, that have to be optimized in their properties and preparation. Chemoinformatics methods will be used more and more for the elucidation and modeling of the relationships between chemical structure, or chemical composition, and many physical and chemical properties, be they nonlinear optical properties, adhesive power, conversion of light into electrical energy, detergent properties, hair-coloring suitabHty, or whatever. 

In 1868 two Scottish scientists, Crum Brown and Fraser [4] recognized that a relation exists between the physiological action of a substance and its chemical composition and constitution. That recognition was in effect the birth of the science that has come to be known as quantitative structure-activity relationship (QSAR) studies a QSAR is a mathematical equation that relates a biological or other property to structural and/or physicochemical properties of a series of (usually) related compounds. Shortly afterwards, Richardson [5] showed that the narcotic effect of primary aliphatic alcohols varied with their molecular weight, and in 1893 Richet [6] observed that the toxicities of a variety of simple polar chemicals such as alcohols, ethers, and ketones were inversely correlated with their aqueous solubilities. Probably the best known of the very early work in the field was that of Overton [7] and Meyer [8], who found that the narcotic effect of simple chemicals increased with their oil-water partition coefficient and postulated that this reflected the partitioning of a chemical between the aqueous exobiophase and a lipophilic receptor. This, as it turned out, was most prescient, for about 70% of published QSARs contain a term relating to partition coefficient [9]. 

The calibration technique used in conventional SEC does not always give the correct MWD, however. The molecular size of a dissolved polymer depends on its molecular weight, chemical composition, molecular structure, and experimental parameters such as solvent, temperature, and pressure ( ). If the polymer sample and calibration standards differ in chemical composition, the two materials probably will feature unequal molecular size/weight relationships. Such differences also will persist between branched and linear polymers of identical chemical composition. Consequently, assumption of the same molecular weight/V relation for dissimilar calibrant and sample leads to transformation of the sample chromatogram to an apparent MWD. 

In order to understand the relationship between the properties of a material and its structure, which is the raison d etre of the materials scientist, three important experimental areas of investigation may be necessary. Firstly, of course, the physical or mechanical properties in question must be measured with maximum precision, then the structure of the material must be characterised (this itself may refer to the atomic arrangement or crystal structure, the microstructure, which refers to the size and arrangement of the crystals, or the molecular structure). Finally, the chemical composition of the material may need to be known. 

Shimosaka, C. (1999). Relationship between chemical composition and crystalline structure in fish bone during cooking. Journal of Clinical Biochemistry and Nutrition 26 173-182. 

That is, the given results of experimental researches have confirmed composite, chemically connected structure of ZnCFO with presence of functionally active groups, which due to the organic-inorganic nature has certain relationship with a rubber matrix, is easy dispersed and combined with its. 

A study was made of relationships between compound rheological properties, microwave vulcanisation parameters and accelerators on the quality of extruded EPDM foam seals for the automotive industry. The influence of these factors on cell size and structure, density and mechanical properties was investigated. Correlations were found between the chemical composition of the compound, variations in processing parameters and the quality of the finished product. 12 refs. 

Local chemical composition from areas less than 1 nm in diameter can be measured by energy dispersive X-ray spectroscopy (EDS) or electron energy loss spectroscopy (EELS). Such spectroscopic information may be presented in 2D maps showing the spatial element distribution in the specimen (13). Furthermore, information about the local density of unoccupied electron states of a specific element can be extracted from EELS data and used to estimate the oxidation state and the local coordination geometry of the excited atoms (14). In some favorable cases, electronic structure information with a resolution of about 1 eV from individual atomic columns has been attained (15,16). Recent developments of monochromators and spectrometers have brought the resolution down to 0.1 eV (17,18), and this capability may offer new opportunities to determine relationships between electronic structure information, the atomic arrangements and the catalytic activities of solids. 

It is crucial to discover the relationship between chemical compositions and hydrogen decomposition pressures of the AB5 compounds. Intermetallic compounds of lanthanide and transition metals form an interesting class of structures. The AB5 series crystallize in the hexagonal CaCus (P6/mmm) structure (see Figure 1). Generally, radius ratios (raAb) greater than 1.30 form the CaCus-type... 

On a relative basis, i.e. residues per 1000, there is virtually no one species like the other. In contrast, different shell samples from the same species and obtained from the same natural habitat yield identical amino acid patterns. It is of interest that (1) the structure of carbonates (aragonite-calcite-vaterite), (2) the content in trace elements, and (3) the stable isotope distribution are markedly effected by fluctuations in salinity, water temperature, Eh/pH conditions, and some anthropogenic factors. The same environmental parameters determine to a certain degree the chemical composition of the shell organic matrix. This feature suggests a cause-effect relationship between mineralogy and organic chemistry of a shell. In the final analysis, however, it is simply a reflection of the environmentally-controlled dynamics of the cell. 

Since the macroscopic properties of a material are strongly dependent on its structure, studies of structure/property relationships are among the most important issues in material science. The properties of SiAlON ceramics are strongly influenced by their microstructure and chemical composition. 

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