C Louca, P Fine, I Tonni, A Leung
Reviewing Assessment Strategies in European Dental Schools
Journal of dentistry
cycloalkanes serve important class chemical components fossil alternative transportation fuels attracted considerable attention combustion community hydrogen abstractions cycloalkanes hydroxyl radicals initiate fuel decomposition process trigger subsequent chain reactions thus play important role combustion atmospheric chemistry target study fill vacancy kinetics data toward habstraction reactions hydroxyl radical three typical dimethylcyclohexane isomers firstprinciples direct dynamics rate constants involving 18 elementary reactions total accurately determined multipath canonical variational transition state theory multidimensional smallcurvature correction tunneling mpcvtsct broad temperature range 2002000 k significant roles multistructural torsional anharmonicity recrossing effects stressed per abstraction site quantum tunneling effect found slight temperatures interest combustion discrepancies observed among different reaction systems similar abstraction site highlight fuel molecular effects sitespecific rate constants comparison results total rate constants given different dynamics approaches prove importance considering torsional anharmonicity recrossing tunneling effects robust feature simplified mscvtsct calculated total constants dimethylcyclohexane isomers oh consistent measured methylcyclohexane 14dimethylcyclohexane low temperatures branching ratio analysis confirms predominant role tertiary abstraction lowtointermediate temperatures growing competition distinct secondary abstractions temperature increases calculated rate constants eventually fitted analytical expressions incorporated kinetic models learn influences modeling performance