To ensure a high efficiency of 5-hydroxymethylfurfural
(HMF) synthesis,
improved solvents for the extraction of HMF from a reactive aqueous
solution were identified using the predictive thermodynamic model
COSMO-RS. Utilizing COSMO-RS as a basis for a systematic solvent selection
has the advantage of potentially saving significant time and effort
by computationally screening several thousand possible solvents. Factors
including temperature, concentration, and fructose addition were used
for experimental validation of the predictive power of COSMO-RS. Continuous
extraction experiments confirmed also kinetics and phase separation
to be important for technical implementation. COSMO-RS predicted o-propylphenol and o-isopropylphenol to
have partition coefficients as high as 10.02 and 9.82, which are roughly
five times higher than the partition coefficient of the previously
known, most effective solvent: 2-methyltetrahydrofuran (P
HMF = 2). Therefore, the identification of o-propylphenol and o-isopropylphenol as improved
solvents constitutes a significant efficiency improvement for the
extraction, and by extension for the entire HMF synthesis.
Utilizing CO 2 to produce value-added chemicals can save environmental and economic impacts. However, these savings are reduced by the cost of CO 2 supply when CO 2 has to be captured from dilute sources. To reduce the cost of CO 2 supply, the combination of CO 2 capture and utilization has been suggested in a single integrated CO 2 capture and utilization (ICCU) process. Although integration is intuitively appealing, a rigorous assessment of the savings by integration is missing. In this work, we evaluate if integration indeed increases savings, by comparing a utilization process without integration to a novel ICCU process. In the novel ICCU process, methanol absorbs CO 2 from raw natural gas, before the mixture of CO 2 and methanol is hydrogenated to methyl formate. We show that the novel ICCU process saves up to 46% of the electricity demand, which results in savings of up to 8 and 7% in the cost and the greenhouse gas emissions of the utilities, respectively. However, these savings are only enabled when raw natural gas with 30 mol % CO 2 is employed; with lower CO 2 concentrations, integration can even increase the cost and emissions of CCU. From the obtained results, we derive an indicator to assess the savings potential of ICCU processes. Finally, life cycle assessment reveals that CO 2 -based methyl formate has the potential to reduce both the global warming impact and the depletion of fossil resources compared to methyl formate produced from fossil sources.
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