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Mechanistic insights into the pyrolysis of pine resin sludge based on experiments and ReaxFF-MD simulation: High-value bio-oil production, nitrogen conversion, kinetics and environmental risk assessment
Industrial Crops and Products ( IF 5.6 ) Pub Date : 2024-09-18 , DOI: 10.1016/j.indcrop.2024.119618
Hairong Mo, Xiaopeng Chen, Hanqi Chang, Yuanjie Wu, Jiezhen Liang, Xiaojie Wei, Linlin Wang

Forestry and agro-industrial waste conversion into high-value chemicals and fuels is considered one of the hottest ongoing research and industrial topics toward sustainable development. As one of the forestry and agro-industrial waste, pine resin sludge (PRS) with amino acids, pine resin residues and their derivatives such as abietic acid and 4-Epidehydroabietal, have ecological toxicity and require environmentally friendly treatment. Herein, a thermal process of PRS that generates high-value biofuels while reducing environmental pollution was reported. The results of the experiment and simulation reveal that the N of bio-oil is the major evolution direction of N, and the nitrogenous gas product is mainly NH3, a useful synthesis gas. ReaxFF-MD simulations elucidated the migration and conversion mechanism of nitrogen in amino acids. The main products of amino acid pyrolysis are 3-oxo-2-Propenenitrile, 2,4-Cyclopentadien-1-ylidenemethanone and 4R)-4-amino-5,5-dihydroxypentanoic acid. PRS's thermal weightlessness was divided into three phases, and the average activation under non-isothermal conditions was calculated at 78.17, 85.68, 206.42 kJ/mol (thermal decomposition) and final 117.78, 149.31, 195.54 kJ/mol (thermal oxidation). Thermal decomposition and oxidation process followed Avrami-Erofeev model (n=2), three-dimensional diffusion model (n=3) and mampel power (n=1). PY-GC/MS analysis shows that pyrolysis at different temperatures recovered mainly 4-Epidehydroabietal (37.15–89.67 %) for potential use as the biosynthesis of dehydrofolate. The bio-oil from PRS pyrolysis shows an excellent yield (31.43 %) and a high calorific value (37.21 MJ/kg), which is comparable to biodiesel. This work focused on offering an appealing and instructive guide for the logical treatment of sludge from pine resin production.



中文翻译:


基于实验和 ReaxFF-MD 模拟的松树脂污泥热解机理见解:高价值生物油生产、氮转化、动力学和环境风险评估



将林业和农工业废物转化为高价值化学品和燃料被认为是可持续发展最热门的持续研究和工业主题之一。松脂污泥(PRS)作为林业和农工废弃物之一,含有氨基酸、松脂残留物及其衍生物,如松香酸和4-表氢松香醛,具有生态毒性,需要环保处理。本文报道了一种 PRS 热工艺,可产生高价值的生物燃料,同时减少环境污染。实验和模拟结果表明,生物油中的N是N的主要演化方向,氮气产物主要是NH 3 ,是一种有用的合成气。 ReaxFF-MD模拟阐明了氨基酸中氮的迁移和转化机制。氨基酸热解的主要产物是3-氧代-2-丙烯腈、2,4-环戊二烯-1-亚基甲酮和4R)-4-氨基-5,5-二羟基戊酸。 PRS的热失重分为三个阶段,计算出非等温条件下的平均活化值为78.17、85.68、206.42 kJ/mol(热分解)和最终117.78、149.31、195.54 kJ/mol(热氧化)。热分解和氧化过程遵循Avrami-Erofeev模型(n=2)、三维扩散模型(n=3)和mampel幂模型(n=1)。 PY-GC/MS 分析表明,不同温度下的热解主要回收 4-表氢枞醛 (37.15–89.67%),可用于脱氢叶酸的生物合成。 PRS热解产生的生物油具有优异的收率(31.43%)和高热值(37.21MJ/kg),与生物柴油相当。 这项工作的重点是为松脂生产污泥的合理处理提供有吸引力且具有指导意义的指南。

更新日期:2024-09-18
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