Molecular Reconstruction of Distillable Fractions of Hydrothermal Liquefaction Biocrude from Forest Biomass

IF 5.2 3区 工程技术 Q2 ENERGY & FUELS
Anton Alvarez-Majmutov*, Rafal Gieleciak and Jinwen Chen, 
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Abstract

In this study, a theoretical methodology was developed for reconstructing the molecular composition of biocrudes based on a series of analytical property measurements with the purpose of facilitating detailed modeling of their reaction chemistry when they are processed into biofuels. The key characteristic of this methodology was treating biocrude molecules as a collection of recurring structural features (e.g., alkyl chains, aromatic rings, oxygen functional groups, etc.) that were assumed to be distributed in a statistical-like fashion. Biocrude molecules were systematically assembled following a building sequence where each structural feature was specified by means of Monte Carlo sampling of a designated statistical distribution function. The mixture of biocrude molecules was optimized by means of simulated annealing and entropy maximization so that it could match the analytical properties of the target sample. The molecular reconstruction model was put to the test with the light (<343 °C) and middle (343–460 °C) distillation fractions of a biocrude produced by hydrothermal liquefaction of forest biomass. The simulated mixtures, consisting of 1000 molecules each, matched reasonably well the actual fractions of the biocrude in density, elemental composition, boiling point distribution, and total carbonyl content, as well as in structural information obtained by nuclear magnetic resonance spectroscopy. The model’s accuracy was better with the light fraction of the biocrude than it was with the more complex middle fraction. It was possible to extract insightful information about the chemical characteristics of the biocrude fractions from the simulations, such as the overall molecular weight distribution and the distributions of structural classes and oxygen functional groups.

森林生物质水热液化生物原油可蒸馏馏分的分子重建
在本研究中,开发了一种理论方法,用于基于一系列分析性质测量来重建生物原油的分子组成,目的是在它们被加工成生物燃料时促进其反应化学的详细建模。该方法的关键特点是将生物原油分子视为重复出现的结构特征(例如,烷基链,芳香环,氧官能团等)的集合,这些结构特征被认为以统计方式分布。生物原油分子按照建筑序列系统地组装,其中每个结构特征通过指定统计分布函数的蒙特卡罗采样来指定。通过模拟退火和熵最大化对生物原油分子混合物进行优化,使其符合目标样品的分析性质。用森林生物质水热液化生产的生物原油的轻馏分(<343°C)和中馏分(343 - 460°C)对分子重建模型进行了测试。模拟的混合物各由1000个分子组成,在密度、元素组成、沸点分布、总羰基含量以及核磁共振波谱获得的结构信息等方面与生物原油的实际馏分相当吻合。生物原油中较轻组分的模型精度优于较复杂的中间组分。从模拟中可以提取有关生物原油馏分的化学特性的深刻信息,例如总体分子量分布以及结构类和氧官能团的分布。
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来源期刊
Energy & Fuels
Energy & Fuels 工程技术-工程:化工
CiteScore
9.20
自引率
13.20%
发文量
1101
审稿时长
2.1 months
期刊介绍: Energy & Fuels publishes reports of research in the technical area defined by the intersection of the disciplines of chemistry and chemical engineering and the application domain of non-nuclear energy and fuels. This includes research directed at the formation of, exploration for, and production of fossil fuels and biomass; the properties and structure or molecular composition of both raw fuels and refined products; the chemistry involved in the processing and utilization of fuels; fuel cells and their applications; and the analytical and instrumental techniques used in investigations of the foregoing areas.
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