Sven Kossack, Manuel Hechinger, K.Stephan, Wolfgang Marquardt:
Development of a new group contribution method for the product design of biofuels
In: Linninger A., El-Halwagi M. (Eds.): Proceedings of the Seventh Intl. Conf. on the Foundations of Computer-Aided Process Design, 353-360
A number of molecules are already identified as biofuel candidates. Additional candidates have been proposed in the literature and still more may be found through Computer Aided Molecular Design (CAMD). These designed molecules can be tailored to the numerous requirements posed by combustion engines. To this end, group contribution methods are required to describe the combustion properties so that the inverse problem of designing a molecule that meets specified targets can be solved. A new group contribution method for the laminar burning velocity is presented here, but due to the small amount of measured data, only few group contributions can be determined. The accuracy and the usefulness of the method could nevertheless be demonstrated by the correct prediction of the laminar burning velocity of ethanol. Here the experimental value was estimated with an error of 5.9%. Besides more measurement data, for which CAMD can make a big contribution in optimal experimental design (OED), an even better physical understanding of the kinetic phenomena inside a combustion chamber is needed to develop a predictive method. Some steps towards this goal were taken, but measurements are needed to achieve this end.
Group contribution methods, laminar burning velocity, biofuels, CAMD, product design