Multiscale kinetic modeling of biomass fractionation in an experiment: Understanding individual reaction mechanisms and cellulose degradation
Multiscale kinetic modeling of biomass fractionation in an experiment: Understanding individual reaction mechanisms and cellulose degradation
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实验中生物质分馏的多尺度动力学模型：了解单个反应机制和纤维素降解
DOI：
10.1016/j.cej.2023.143021
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发表时间：
2023
影响因子：
15.1
通讯作者：
Kwon, Joseph Sang-Il
中科院分区：
文献类型：
--
作者：
Pahari, Silabrata;Kim, Juhyeon;Choi, Hyun-Kyu;Zhang, Mairui;Ji, Anqi;Yoo, Chang Geun;Kwon, Joseph Sang-Il
为了避免过度消耗和浪费原生纤维，纸浆产品的质量与其生产率一样重要。为此，在制浆过程中应同时考虑纸浆的质量和数量。多项实验研究已经强调，在木片中保持纤维素微纤维的高聚合度（DP）确保了高质量的纸浆产品。然而，在制浆过程中，应用的试剂和苛刻的条件会导致一定程度的纤维素降解，伴随着不必要的纤维等级降低。为了减轻该步骤中的纤维素降解，控制工艺条件如试剂浓度和温度至关重要。此外，为了建立最佳操作策略，有必要了解操作条件如何影响纤维素微纤维的DP。因此，我们提出了一种新的多尺度模型，该模型预测了介观性质（例如，木质素含量和纤维形态）以及微观性质（例如，纤维素微纤维的DP）。所提出的模型采用了多层动力学蒙特卡罗（KMC）框架，使我们能够捕获的时间演变的木质素含量，纤维形态，和纤维素DP，发生在不同的时间尺度，作为一个函数的反应条件在计算上易于处理的方式。此外，模型预测与实验结果进行了验证，使我们得到了纸浆生产过程的详细图片。总的来说，我们的目标是最大限度地提高生产率，并保持高质量的纤维素纤维的木片在制浆过程中。
To avoid over-consumption and wastage of virgin fibers, the quality of pulp products is as important as their productivity. To this end, both the quality and quantity of pulp should be considered together during the pulping processes. Multiple experimental studies have highlighted that maintaining a high degree of polymerization (DP) for cellulose microfibers in the wood chip ensures a good quality pulp product. However, in the pulping process, the applied reagents and severe conditions can cause a certain degree of cellulose degradation, accompanying unwanted lowering of fiber grades. In order to mitigate cellulose degradation during this step, it is crucial to control the process conditions such as reagent concentration and temperature. Also, to establish the optimum operating strategies, it is necessary to understand how the operating conditions impact the DP of cellulose microfibers. Therefore, we have proposed a novel multiscale model which predicts mesoscopic properties (e.g., the lignin content and fiber morphology) alongside microscopic properties (e.g., the DP of the cellulose microfibers). The proposed model incorporates a multi-layered kinetic Monte Carlo (kMC) framework that allows us to capture the temporal evolution of lignin content, fiber morphology, and cellulose DP, occurring at disparate timescales, as a function of reaction conditions in a computationally tractable fashion. Furthermore, the model predictions are validated with the experimental results so that it gives us a detailed picture of the pulp production processes. Overall with the proposed model, we aim to maximize productivity and maintain a high quality of cellulose fibers from the wood chips during the pulping process.
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Palo Podrido（木材脱木质素的自然过程）的表征
影响因子：
4.4
作者：
E. Agosin;R. Blanchette;H. Silva;C. Lapierre;K. Cease;R. Ibach;A. Abad;Pedro Muga
通讯作者：
Pedro Muga
DOI：
10.1016/j.compchemeng.2020.107117
发表时间：
2010
期刊：
Comput. Chem. Eng.
影响因子：
--
作者：
W. Sridach
通讯作者：
W. Sridach
影响因子：
5
作者：
Malešič J;Kraševec I;Kralj Cigić I
通讯作者：
Kralj Cigić I
纤维变形的多尺度建模：在间歇式纸浆蒸煮器中的应用，用于纤维强度的模型预测控制
DOI：
10.1016/j.compchemeng.2021.107640
发表时间：
2022
期刊：
Comput. Chem. Eng.
影响因子：
--
作者：
Juyeong Jung;Hyun;S. Son;J. Kwon;Jay H. Lee
通讯作者：
Jay H. Lee
影响因子：
5.9
作者：
Simoes da Silva, Carlos Miguel;Vital, Benedito Rocha;Trugilho, Paulo F.
通讯作者：
Trugilho, Paulo F.