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Global neural network potential applications in heterogeneous catalysis
Sicong MA, Zhipan LIU
Chemical Industry and Engineering Progress    2020, 39 (9): 3433-3443.   DOI: 10.16085/j.issn.1000-6613.2020-0430
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Heterogeneous catalysis demands new techniques and methods to characterize the structures of catalytic active centre and reaction intermediates from atomic scale. The recently developed global neural network potential (NNP) to explore catalyst structure is introduced, which has been implemented in the software of Large-scale Atomic Simulation with neural network Potential (LASP). The technical details of the NNP and its recent applications in heterogeneous catalysis are discussed. NNP can significantly reduce the calculation cost with comparable calculation accuracy to the ab-initio methods, with which many complex problems in heterogeneous catalysis can be solved. The success of NNP function in predicting the crystalline phase of materials, understanding the surface structure evolution of TiO2 under high pressure of hydrogen and determining the active sites of ternary oxide are illustrated as examples. Finally, the limitations of NNP are discussed and its future research directions are pointed out as the estimation of material properties, the construction of NNP for multi-element system and the fitting of chemical reaction.

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Progress in preparation and application of high performance fluorinated organic materials
Jianying SUN, Fengling QING
Chemical Industry and Engineering Progress    2020, 39 (9): 3395-3402.   DOI: 10.16085/j.issn.1000-6613.2020-0453
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Fluorinated organic materials are widely used as the key materials in high-tech industries. The social demand promotes the development of fluorinated organic material. The recent advance of the preparation and application of fluororesins (new fluoropolymers, electroactive fluoropolymers, new perfluorosulfonic acid ionomers, 3D-printing PTFE) and fluoroelastomers (peroxide curable fluoroelastomers, low temperature resistance fluoroelastomers, high temperature resistance perfluoroelastomers, fluorinated Vitrimer elastomers) was described in this review. Especially, the new high-performance fluorinated organic materials for high-tech industries were introduced. Furthermore, this review also prospected the new and versatile strategies for 3D-printing PTFE and fluorinated Vitrimer elastomers. It will be pay more attention to the development of the environment friendly preparation and efficient processing of high performance fluorinated organic materials in the future.

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Flame-retardant poly(lactic acid): an overview and outlook
Senlong YU, Xiangning HU, Feiyu TANG, Chenjie ZHU, Hengxue XIANG, Jialiang ZHOU, Zexu HU, Qiyun FENG, Meifang ZHU
Chemical Industry and Engineering Progress    2020, 39 (9): 3421-3432.   DOI: 10.16085/j.issn.1000-6613.2020-0320
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Poly(lactic acid) (PLA), one of the most promising bio-based degradable materials, has been widely applied in biomedicine and textile industries due to its superior properties. Unfortunately, the further application of PLA is limited by the defects of easy combustion. Therefore, the flame-retardant PLA (FR-PLA) has drawn much attention from both academia and industrial community. In order to better understand the current situation and development trend of FR-PLA, the combustion process and flame-retardant mechanism of PLA were introduced firstly. Then, the latest progress of flame retardant modification of PLA was comprehensively reviewed, including the physical blending, chemical copolymerization and surface modification. Meanwhile, the present situation of physical blending FR-PLA was emphatically described, and the advantages and disadvantages of different additive flame retardants were also analyzed. In the end, we put forward the future prospect of FR-PLA according to the characteristics of PLA and social development demand. The FR-PLA with multiple functions, environmental protection, high efficiency and stabilization will become future development trend.

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