Cellulose hydrolysis with evolving substrate morphologies
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A systematic modeling and simulation of cellulose hydrolysis with non-complexed cellulase is presented here. Based on previous work, full chain fragmentation model is further sophisticated with time-evolving substrate morphology, which is a direct result of continuous defragmentation and solubilization. This modification not only accounts for actual prolonged hydrolysis timeframe, but also provides an innovative approach explaining the drop in ini- tial hydrolysis rate, which is widely observed in industrial manufacturing. In addition, we present a novel site-number formalism, which keeps track of time evolution of accessible β(1,4) glucosidic bonds of different site types. Site-number formalism, unlike its predeces- sors, is presented in a considerably reduced system size, i.e. for merely a dozen ordinary differential equations (ODE) regardless of system size. The underlying local Poisson (LP) assumption is found to agree very well with exact full chain fragmentation model, under realistic experimental parameters. Furthermore, we discovered two distinctive time-frames for complete hydrolysis, associated with initial outer layer hydrolysis and more profound complete substrate hydrolysis. Future possible work and the model’s potential applications are discussed.