Van Krevelen had confirmed the empirical relationship between polymer structure, char formation, and polymer flammability. A mathematical formula was proposed that (based on stmctural units) allows calculation of the oxygen index and char residue values for a wide variety of hydrocarbon polymers. The very existence of such a relationship indicates that pyrolytic condensed-phase process is of primary importance in determining polymer flammability at least in the studied cases (Van Krevelen 1975). [Pg.1137]

There are five chapters in Part I Introduction to quantum theory, The electronic structure of atoms, Covalent bonding in molecules, Chemical bonding in condensed phases and Computational chemistry. Since most of the contents of these chapters are covered in popular texts for courses in physical chemistry, quantum chemistry and structural chemistry, it can be safely assumed that readers of this book have some acquaintance with such topics. Consequently, many sections may be viewed as convenient summaries and frequently mathematical formulas are given without derivation. [Pg.1]

It was, therefore, decided that we would study thermal polymerization of bisdichloromaleimides at 300°C for 30 min. The resulting product was soluble in DMF to a great extent (Table III) with the exception of compound (b). This indicates the absence of thermal polymerization under these conditions. Anaerobic char yields of these thermally treated bisdichloromaleimides depended on their backbone structure a very low value was obtained in compounds (a) and (c) compound (b), which contained phosphorus, was most stable. Condensed phase reactions are influenced by the presence of phosphorus in these polymers. An almost linear relationship is observed between anerobic char yields at 800°C and bridge formula weight of bisdichloromaleimide (Fig. 3). [Pg.261]

We show how the quantum-classical evolution equations of motion can be obtained as an approximation to the full quantum evolution and point out some of the difficulties that arise because of the lack of a Lie algebraic structure. The computation of transport properties is discussed from two different perspectives. Transport coefficient formulas may be derived by starting from an approximate quantum-classical description of the system. Alternatively, the exact quantum transport coefficients may be taken as the starting point of the computation with quantum-classical approximations made only to the dynamics while retaining the full quantum equilibrium structure. The utility of quantum-classical Liouville methods is illustrated by considering the computation of the rate constants of quantum chemical reactions in the condensed phase. [Pg.521]

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