生物精炼双过渡：生物基化学品/材料的数字化--发现、设计和优化。

IF 1.1 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Chimia Pub Date : 2023-12-20 DOI:10.2533/chimia.2023.816

Matej Žula, Miha Grilc, Andrii Kostyniuk, Giorgio Tofani, Edita Jasiukaitytė-Grojzdek, Tina Ročnik Kozmelj, Ramesh Kumar Chowdari, Žan Lavrič, Janvit Teržan, Brigita Hočevar, Ana Jakob, Emilija Rakić, Brett Pomeroy, Miša Mojca Cajnko, Filipa A Vicente, Dana Marinič, Ana Oberlintner, Uroš Novak, Davide Benedetto Tiz, Matej Huš, Blaž Likozar

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引用次数: 0

摘要

文章讨论了从各种生物来源（包括甘油、木质素、纤维素、生物油和海产品）生产平台化学品的问题。文章介绍了这些生物质原料转化过程中涉及的催化和下游工艺的结果。从密度泛函理论（DFT）计算到实验数据的动力学建模，这些数值描述对实验方法进行了补充。这种多尺度建模方法有助于了解潜在的机理，并优化可再生资源平台化学品的生产。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Biorefining Twin Transition: Digitalisation for Bio-based Chemicals/Materials - Discovery, Design and Optimisation.

The article discusses the production of platform chemicals from various biological sources, including glycerol, lignin, cellulose, bio-oils, and sea products. It presents the results of catalytic and downstream processes involved in the conversion of these biomass-derived feedstocks. The experimental approaches are complemented by numerical descriptions, ranging from density functional theory (DFT) calculations to kinetic modellingof the experimental data. This multi-scale modelling approach helps to understand the underlying mechanisms and optimize the production of platform chemicals from renewable resources.

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来源期刊

Chimia 化学-化学综合

CiteScore

1.60

自引率

0.00%

发文量

144

审稿时长

2 months

期刊介绍： CHIMIA, a scientific journal for chemistry in the broadest sense covers the interests of a wide and diverse readership. Contributions from all fields of chemistry and related areas are considered for publication in the form of Review Articles and Notes. A characteristic feature of CHIMIA are the thematic issues, each devoted to an area of great current significance.

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