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Van Krevelen diagrams based on machine learning visualize feedstock-product relationships in thermal conversion processes.

ABSTRACT: Feedstock properties play a crucial role in thermal conversion processes, where understanding the influence of these properties on treatment performance is essential for optimizing both feedstock selection and the overall process. In this study, a series of van Krevelen diagrams were generated to illustrate the impact of H/C and O/C ratios of feedstock on the products obtained from six commonly used thermal conversion techniques: torrefaction, hydrothermal carbonization, hydrothermal liquefaction, hydrothermal gasification, pyrolysis, and gasification. Machine learning methods were employed, utilizing data, methods, and results from corresponding studies in this field. Furthermore, the reliability of the constructed van Krevelen diagrams was analyzed to assess their dependability. The van Krevelen diagrams developed in this work systematically provide visual representations of the relationships between feedstock and products in thermal conversion processes, thereby aiding in optimizing the selection of feedstock and the choice of thermal conversion technique.

SUBMITTER: Wang S

PROVIDER: S-EPMC10716171 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature

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Van Krevelen diagrams based on machine learning visualize feedstock-product relationships in thermal conversion processes.

Wang Shule S Wang Yiying Y Shi Ziyi Z Sun Kang K Wen Yuming Y Niedzwiecki Lukasz L Pan Ruming R Xu Yongdong Y Zaini Ilman Nuran IN Jagodzińska Katarzyna K Aragon-Briceno Christian C Tang Chuchu C Onsree Thossaporn T Tippayawong Nakorn N Pawlak-Kruczek Halina H Jönsson Pär Göran PG Yang Weihong W Jiang Jianchun J Kawi Sibudjing S Wang Chi-Hwa CH

Communications chemistry 20231213 1

Feedstock properties play a crucial role in thermal conversion processes, where understanding the influence of these properties on treatment performance is essential for optimizing both feedstock selection and the overall process. In this study, a series of van Krevelen diagrams were generated to illustrate the impact of H/C and O/C ratios of feedstock on the products obtained from six commonly used thermal conversion techniques: torrefaction, hydrothermal carbonization, hydrothermal liquefactio ...[more]

PMID: 38087001

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Project description:Bio-oils contain a substantial number of highly oxygenated hydrocarbons, which often exhibit low thermal stability during storage, handling, and refining. The primary objectives of this study are to characterize the hydroxyl group in bio-oil fractions and to investigate the relationship between the type of hydroxyl group and accelerated aging behavior. A bio-oil was fractionated into five solubility-based fractions, classified in two main groups: water-soluble and water-insoluble fractions. These fractions were then subjected to chemoselective reactions to tag molecules containing hydroxyl groups and analyzed by negative-ion electrospray ionization 21 T Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS). The fractions were also subjected to accelerated aging experiments and characterized by FT-ICR MS and bulk viscosity measurements. Extracting insightful information from ultrahigh-resolution data to aid in predicting upgrading methodologies and instability behaviors of bio-oils is challenging due to the complexity of the data. To address this, an unsupervised learning technique, k-means clustering analysis, was used to semiquantify molecular compositions with a close Euclidean distance within the (O/C, H/C) chemical space. The combination of k-means analysis with findings from chemoselective reactions allowed the distinctive hydroxyl functionalities across the samples to be inferred. Our results indicate that the hexane-soluble fraction contained numerous molecules containing primary and secondary alcohols, while the water-soluble fraction displayed diverse groups of oxygenated compounds, clustered near to carbohydrate-like and pyrolytic humin-like materials. Despite its high oxygen content, the water-soluble fraction showed minimal changes in viscosity during aging. In contrast, a significant increase in viscosity was observed in the water-insoluble materials, specifically, the low- and high-molecular-weight lignin fractions (LMWL and HMWL, respectively). Among these two fractions, the HMWL exhibited the highest increase in viscosity after only 4 h of accelerated aging. Our results indicate that this aging behavior is attributed to an increased number of molecular compositions containing phenolic groups. Thus, the chemical compositions within the HMWL are the major contributors to the viscosity changes in the bio-oil under accelerated aging conditions. This highlights the crucial role of oxygen functionality in bio-oil aging, suggesting that a high oxygen content alone does not necessarily correlate with an increase of viscosity. Unlike other bio-oil categorization methods based on constrained molecule locations within the van Krevelen compositional space, k-means clustering can identify patterns within ultrahigh-resolution data inherent to the unique chemical fingerprint of each sample.

Project description:Agroindustrial biomass residues are considered potential feedstocks for renewable fuels and chemical production through processes such as thermal conversion. In this regard, thermal conversion characteristics of molasses, a byproduct from sugar production, have not been investigated. In this study, thermal conversion properties of molasses at temperatures of 700-900 °C have been studied using a single-particle reactor. Fuel swelling, combustion times, CO gas yields and gasification reactivities, and NO emissions and release of K and Cl during combustion and gasification were the thermal conversion characteristics of the molasses studied. In addition, the melting behavior of molasses ash produced at 500 °C was assessed using FactSage thermodynamic modeling and differential scanning calorimetry-thermogravimetric analysis measurements. Results of the molasses thermal conversion properties were compared with those of vinasse and black liquor samples from the integrated sugar-ethanol mill and soda pulping of hardwood, respectively. The results show that the molasses droplets had the least swelling tendency and the longest combustion time in the temperature range used, suggesting a lower conversion rate of molasses in an industrial boiler than the vinasse and black liquor. Moreover, at temperatures relevant for industrial gasification processes, that is, ≥800 °C, the gasification rates of molasses were lower than those of the vinasse and black liquor, probably owing to the lower total concentration of catalytic alkali and alkaline earth metals in the molasses. The release of K and Cl to a high degree from molasses during combustion and gasification and the low melting temperature of molasses ash make it a challenging fuel to utilize using the current thermal conversion technologies. Nevertheless, a black liquor recovery boiler type with a simpler (or an oxidizing) lower furnace than that of a black liquor recovery boiler and an entrained flow gasifier of the type demonstrated for black liquor may be potential options for the production of energy and recovery of inorganic chemicals from molasses.

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Van Krevelen diagrams based on machine learning visualize feedstock-product relationships in thermal conversion processes.

Publications

Van Krevelen diagrams based on machine learning visualize feedstock-product relationships in thermal conversion processes.

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