Computationally aided design of a high-performance organic semiconductor: the development of a universal crystal engineering core.

Herein, we describe the design and synthesis of a suite of molecules based on a benzodithiophene "universal crystal engineering core". After computationally screening derivatives, a trialkylsilylethyne-based crystal engineering strategy was employed to tailor the crystal packing for use as the active material in an organic field-effect transistor. Electronic structure calculations were undertaken to reveal derivatives that exhibit exceptional potential for high-efficiency hole transport. The promising theoretical properties are reflected in the preliminary device results, with the computationally optimized material showing simple solution processing, enhanced stability, and a maximum hole mobility of 1.6 cm2 V-1 s-1.

Co-processing methane in high temperature steam gasification of biomass.

High temperature steam gasification/reforming of biomass-methane mixtures was carried out in an indirectly heated entrained flow reactor to analyze the feasibility of controlling the output composition of the major synthesis gas products: H(2), CO, CO(2), CH(4). A 2(3) factorial experimental design was carried out and compared to thermodynamic equilibrium predictions. Experiments demonstrated the product gas composition is mostly dependent on temperature and that excess steam contributes to CO(2) formation. Results showed that with two carbon-containing reactants it is possible to control the gas composition of the major products. At 1500 °C, the equilibrium results accurately predicted the syngas composition and can be used to guide optimization of the syngas for downstream liquid fuel synthesis technologies.