MOESM1 of Identification of novel metabolic interactions controlling carbon flux from xylose to ethanol in natural and recombinant yeasts

Additional file 1. Additional Tables, Tables S1–S4

MOESM3 of Identification of novel metabolic interactions controlling carbon flux from xylose to ethanol in natural and recombinant yeasts

Additional file 3. Additional information; preparation of intracellular metabolites; derivation of the complete rate law describing simultaneous utilization of NAD(P)H by XR; validation of XR rate equation; acquisition of model-relevant kinetic data; activity of CtXR with DHAP

Density Functional Investigation of the Adsorption of Isooctane, Ethanol, and Acetic Acid on a Water-Covered Fe(100) Surface

The presence of water in biofuels poses the question of how it affects the frictional performance of additives in fuels containing organic substances. To investigate the effect of water on the adsorption of molecules present in fuel and its additives we simulated within the framework of density functional theory the adsorption of ethanol, isooctane (2,2,4-trimethylpentane), and acetic acid on a bare and a water-covered Fe(100) surface. Van der Waals interactions are taken into account in our computations. In those molecules, where dispersion forces contribute significantly to the binding mechanism, the water layer has a stronger screening effect. Additionally, this effect can be enhanced by the presence of polar functional groups in the molecule. Thus, with the introduction of a water layer, the adsorption energy of isooctane and ethanol is reduced but it is increased in the case of the acetic acid. The adsorption configuration of ethanol is changed, while the one of acetic acid is moderately, and for isooctane only very slightly altered. Therefore, the effect of a water layer in the adsorption of organic molecules on an Fe(100) surface strongly depends on the type of bond and consequently, so do the tribological properties