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[转载]GreenChE文章集锦|计算模拟
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计算模拟使得一些复杂的反应过程可视化，有助于提出最优规划的策略，已成为科学研究中必不可少的环节。本期推送特别整理了GreenChE期刊发表的化工领域计算模拟相关文章以供参考，其中包括Perspective 1 篇，Review 1 篇，Article 9 篇，敬请参阅！
1 Perspective / Vol. 4 Issue 2
Enzyme annotation for orphan reactions and its applications in biomanufacturing
Zhen Zhang, Chun Li*
https://doi.org/10.1016/j.gce.2022.10.003
2 Review / Vol. 4 Issue 2
Metabolic flux simulation of microbial systems based on optimal planning algorithms
Chen Yang, Boyuan Xue, Yiming Zhang, Shaojie Wang, Haijia Su*
https://doi.org/10.1016/j.gce.2022.04.003
3 Article / Vol. 1 Issue 1
Exploring the initial oxidation of Pt, Pt3Ni, Pt3Au (111) surfaces: a genetic algorithm based global optimization with density functional theory
Sihang Liu, Jie Zong, Zhi-Jian Zhao*, Jinlong Gong
https://doi.org/10.1016/j.gce.2020.09.006
4 Article / Vol. 3 Issue 1
High efficient development of green kinetic hydrate inhibitors via combined molecular dynamic simulation and experimental test approach
Liwei Cheng1, Jinlong Cui1, Jia Li, Ran Zhu, Bei Liu*, Shuai Ban, Guangjin Chen*
https://doi.org/10.1016/j.gce.2021.07.010
5 Article / Vol. 4 Issue 1
A study on monoterpenoid-based natural deep eutectic solvents
Sara Rozas, Lorena Zamora, Cristina Benito, Mert Atilhan*, Santiago Aparicio*
https://doi.org/10.1016/j.gce.2022.05.005
6 Article / Vol. 4 Issue 1
Understanding and optimizing the gasification of biomass waste with machine learning
Jie Li, Lanyu Li, Yen Wah Tong*, Xiaonan Wang*
https://doi.org/10.1016/j.gce.2022.05.006
7 Article / In Press
A systematic COSMO-RS study on mutual solubility of ionic liquids and C6-hydrocarbons
Chuxin Qi, Zhen Song*, Hongye Cheng, Lifang Chen, Zhiwen Qi*
https://doi.org/10.1016/j.gce.2022.11.002
8 Article / In Press
Highly efficient separation of benzene + cyclohexane mixtures by extraction combined extractive distillation using imidazolium-based dicationic ionic liquids
Wanxiang Zhang, Wuji Zhao, Shuhang Ren, Yucui Hou, Weize Wu*
https://doi.org/10.1016/j.gce.2022.07.003
9 Article / In Press
Understanding the interfacial properties of benzene alkylation with 1-dodecene catalyzed by immobilized chloroaluminate ionic liquids using molecular dynamics simulation
Weizhong Zheng, Jialei Sha, Weizhen Sun*, Ling Zhao
https://doi.org/10.1016/j.gce.2022.07.009
10 Article / In Press
Enhancing carbon dioxide reduction electrocatalysis by tuning metal-support interactions: a first principles study
Riming Hu*, Yanan Yu, Yongcheng Li, Yiran Wang, Jiaxiang Shang*, Xuchuan Jiang*
https://doi.org/10.1016/j.gce.2022.08.003
11 Article / In Press
Highly efficient catalyzed by imidazolium-based dual-sulfonic acid functionalized ionic liquids for liquid phase Beckmann rearrangement: experiments and COSMO-RS calculations
Xin Guo, Zhiyuan Wang, Ye Yang, Jiahui Zhang, Yanduo Liu, Zhiyuan Mu, Siqi Jiang, Chunxiao Ren, Dan Lv, Yufeng Hu*, Zhichang Liu*
https://doi.org/10.1016/j.gce.2023.01.002
https://wap.sciencenet.cn/blog-3464012-1393335.html
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