Model-Based Formulation of Biofuel Blends by Simultaneous Product and Pathway Design

Abstract

Oxygenated species obtained from the selective chemo-catalytic refunctionalization of lignocellulosic materials and rationally formulated mixtures thereof can be tailored to the needs of advanced internal combustion engine concepts like low temperature compression-ignition or highly boosted spark-ignition combustion. In the present contribution, we present a framework for model-based formulation of biofuel blends with tailored properties by considering the fuel’s molecular composition as the fundamental design degree of freedom. To this end, optimization-based reaction pathway screening is combined with mathematical fuel property prediction by means of structural group contribution and quantitative structure–property relationship modeling in order to formulate and solve an integrated product and pathway design problem. The model-based approach is envisioned (i) to guide fundamental experimental investigations of the combustion behavior of blended biofuels toward the most favorable mixtures and (ii) to identify promising conversion pathways for further elaboration by means of reaction engineering and conceptual process design. The latter is ultimately needed to bridge the gap from the mass- and energy-based molecular level analysis presented here to a process level analysis addressing the economics of the involved conversion and separation steps. A case study is dedicated to the identification of promising blends and respective production routes for the spark-ignition (SI) engine. The goal here is to produce a 100% bioderived fuel with tailored properties from hexoses and pentoses of lignocellulosic biomass by utilizing renewable hydrogen from carbon-free energy sources such as wind or solar to boost the energy of fuel produced for a given quantity of biomass supplied.

High titer methyl ketone production with tailoredPseudomonas taiwanensisVLB120

“…Error bars represent the standard deviation of the duplicate experiment at 70 °C. The derived cetane number (DCN) of a methyl ketone (MK) blend was determined by assuming linear additivity (Dahmen and Marquardt, 2017;Knop et al, 2014) and using the following equation, in which xi and DCNi designate the mole fraction and the DCN of component i, respectively (Dahmen and Marquardt, 2017;Knop et al, 2014):…”

Exploring the combustion chemistry of a novel lignocellulose-derived biofuel: cyclopentanol. Part I: quantum chemistry calculation and kinetic modeling

“…From the standpoint of producing alternative fuels, Voll and Marquardt [3] proposed the reaction network flux analysis method to detect promising biofuel production routes. This method was extended later by Dahmen and Marquardt [4] and used to find optimal lignocellulosic biomass conversion pathways and corresponding biofuel products regarding process performance, such as the production yield or the energy of produced fuels, for a given network of competing conversion channels. One of the proposed biofuel compounds is cyclopentanol, which contains simultaneously a hydroxy moiety and a carbocyclic ring.…”

Product design: A pricing framework accounting for product quality and consumer awareness

“…For example, many articles have been published for designing specific chemical products such as refrigerants, 3 perfumes, 4 structured food products, 5 mayonnaise, 6 inkjet inks, 7 biofuel, 8 among others. For example, many articles have been published for designing specific chemical products such as refrigerants, 3 perfumes, 4 structured food products, 5 mayonnaise, 6 inkjet inks, 7 biofuel, 8 among others.…”

“…After over two decades of research, much is known about these different aspects of product design. For example, many articles have been published for designing specific chemical products such as refrigerants, 3 perfumes, 4 structured food products, 5 mayonnaise, 6 inkjet inks, 7 biofuel, 8 among others. Instead of focusing on the design procedure for a specific product or class of products, a generic approach to product design has been formulated by Bernardo and Saraiva 9 as the inversion of three design functions: quality, property, and process functions.…”