（1）分子筛传质理论

（2）分子筛反应动力学模型的自动生成

（3）分子筛催化剂反应传质介尺度机制与模拟

081701-化学工程

分子筛传质理论
分子筛反应动力学模型自动生成
分子筛催化剂反应扩散介尺度机制与模拟

   

[1] Yu, Junyi, Li, Hua, Ye, Mao, Liu, Zhongmin. A knowledge-driven approach for automatic generation of reaction networks of methanol-to-olefins process. Chemical Engineering Science[J]. 2024, 第 2 作者  通讯作者  284: 119461, 
[2] Yu, Junyi, Li, Hua, Ye, Mao, Liu, Zhongmin. A modified group contribution method for estimating thermodynamic parameters of methanol-to-olefins over a SAPO-34 catalyst. Physical Chemistry Chemical Physics[J]. 2023, 第 2 作者  通讯作者  25(32): 21631-21639, http://dx.doi.org/10.1039/d3cp01719b.
[3] Xie, Yiwei, Li, Hua, Lou, Caiyi, Ye, Mao, Liu, Zhongmin. Quantifying molecular surface barriers and intracrystalline diffusion in nanoporous materials by zero-length column. AIChE Journal[J]. 2023, 第 2 作者  通讯作者  
[4] Peng, Shichao, Li, Hua, Liu, Wenjuan, Yu, Junyi, Xu, Zhaochao, Ye, Mao, Liu, Zhongmin. Reaction rate enhancement by reducing surface diffusion barriers of guest molecules over ZSM-5 zeolites: a structured illumination microscopy study. Chemical Engineering Journal[J]. 2022, 第 2 作者  通讯作者  430: http://dx.doi.org/10.1016/j.cej.2021.132760.
[5] Liu, Xingchi, Zhu, Aiqi, Yang, Lina, Xu, Ji, Li, Hua, Ge, Wei, Ye, Mao. Numerical simulation of commercial MTO fluidized bed reactor with a coarse-grained discrete particle method-EMMS-DPM. Powder Technology[J]. 2022, 第 5 作者  通讯作者  406: 117576, http://dx.doi.org/10.1016/j.powtec.2022.117576.
[6] Peng, Shichao, Xie, Yiwei, Wang, Linying, Liu, Wenjuan, Li, Hua, Xu, Zhaochao, Ye, Mao, Liu, Zhongmin. Exploring the Influence of Inter- and Intra-crystal Diversity of Surface Barriers in Zeolites on Mass Transport by Using Super-Resolution Microimaging of Time-Resolved Guest Profiles. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION[J]. 2022, 第 5 作者  通讯作者  61(30): http://dx.doi.org/10.1002/anie.202203903.
[7] Jibin Zhou, Mingbin Gao, Jinling Zhang, Wenjuan Liu, Tao Zhang, Hua Li, Zhaochao Xu, Mao Ye, Zhongmin Liu. Directed transforming of coke to active intermediates in methanol-to-olefins catalyst to boost light olefins selectivity. Nature Communications[J]. 2021, 第 6 作者12(1): http://dx.doi.org/10.1038/s41467-020-20193-1.
[8] Zhang, Chunhua, Lu, Bona, Yuan, Xiaoshuai, Li, Hua, Ye, Mao, Wang, Wei. Reactive simulation of industrial methanol-to-olefins fluidized bed reactors and parameter analysis. Powder Technology[J]. 2021, 第 4 作者  通讯作者  393: 681-691, http://dx.doi.org/10.1016/j.powtec.2021.08.015.
[9] Mingbin Gao, Hua Li, Wenjuan Liu, Zhaochao Xu, Shichao Peng, Miao Yang, Mao Ye, Zhongmin Liu. Imaging spatiotemporal evolution of molecules and active sites in zeolite catalyst during methanol-to-olefins reaction. Nature Communications[J]. 2020, 第 2 作者11(1): 1-11, https://doaj.org/article/799428b2067543f1b4480f04e41cf59f.
[10] Peng, Shichao, Gao, Mingbin, Li, Hua, Yang, Miao, Ye, Mao, Liu, Zhongmin. Control of Surface Barriers in Mass Transfer to Modulate Methanol-to-Olefins Reaction over SAPO-34 Zeolites. Angewandte Chemie International Edition[J]. 2020, 第 3 作者  通讯作者  59(49): 21945-21948, https://www.webofscience.com/wos/woscc/full-record/WOS:000575557400001.
[11] Gao, Mingbin, Li, Hua, Ye, Mao, Liu, Zhongmin. An approach for predicting intracrystalline diffusivities and adsorption entropies in nanoporous crystalline materials. AICHE JOURNAL[J]. 2020, 第 2 作者  通讯作者  66(10): http://dx.doi.org/10.1002/aic.16991.
[12] Han, Jingfeng, Liu, Zhiqiang, Li, Hua, Zhong, Jiawei, Zhang, Wenna, Huang, Jindou, Zheng, Anmin, Wei, Yingxu, Liu, Zhongmin. Simultaneous Evaluation of Reaction and Diffusion over Molecular Sieves for Shape-Selective Catalysis. ACS CATALYSIS[J]. 2020, 第 3 作者10(15): 8727-8735, http://dx.doi.org/10.1021/acscatal.0c02054.
[13] Li, Hua, Yuan, Xiaoshuai, Gao, Mingbin, Ye, Mao, Liu, Zhongmin. Study of Catalyst Coke Distribution Based on Population Balance Theory: Application to Methanol to Olefins Process. AIChE Journal[J]. 2019, 第 1 作者65(4): 1149-1161, http://www.corc.org.cn/handle/1471x/2372731.
[14] Yuan, Xiaoshuai, Li, Hua, Ye, Mao, Liu, Zhongmin. Study of the coke distribution in MTO fluidized bed reactor with MP-PIC approach. The Canadian Journal of Chemical Engineering[J]. 2019, 第 2 作者97(2): 500-510, http://cas-ir.dicp.ac.cn/handle/321008/166208.
[15] Yuan, Xiaoshuai, Li, Hua, Ye, Mao, Liu, Zhongmin. Kinetic modeling of methanol to olefins process over SAPO-34 catalyst based on the dual-cycle reaction mechanism. AIChE Journal[J]. 2019, 第 2 作者  通讯作者  65(2): 662-674, http://cas-ir.dicp.ac.cn/handle/321008/165992.
[16] Gao, Mingbin, Li, Hua, Yang, Miao, Zhou, Jibin, Yuan, Xiaoshuai, Tian, Peng, Ye, Mao, Liu, Zhongmin. A modeling study on reaction and diffusion in MTO process over SAPO-34 zeolites. Chemical Engineering Journal[J]. 2019, 第 2 作者377: http://dx.doi.org/10.1016/j.cej.2018.08.054.
[17] Gao, Mingbin, Li, Hua, Yang, Miao, Gao, Shushu, Wu, Pengfei, Tian, Peng, Xu, Shutao, Ye, Mao, Liu, Zhongmin. Direct quantification of surface barriers for mass transfer in nanoporous crystalline materials. Communications Chemistry[J]. 2019, 第 2 作者2(1): http://dx.doi.org/10.1038/s42004-019-0144-1.
[18] Zhang, Jingyuan, Lu, Bona, Chen, Feiguo, Li, Hua, Ye, Mao, Wang, Wei. Simulation of a large methanol-to-olefins fluidized bed reactor with consideration of coke distribution. Chemical Engineering Science[J]. 2018, 第 4 作者189: 212-220, http://dx.doi.org/10.1016/j.ces.2018.05.056.
[19] Yuan, Xiaoshuai, Li, Hua, Ye, Mao, Liu, Zhongmin. Comparative study of MTO kinetics over SAPO-34 catalyst in fixed and fluidized bed reactors. Chemical Engineering Journal[J]. 2017, 第 2 作者329: 35-44, http://cas-ir.dicp.ac.cn/handle/321008/168318.
[20] Lu, Bona, Zhang, Jingyuan, Luo, Hao, Wang, Wei, Li, Hua, Ye, Mao, Liu, Zhongmin, Li, Jinghai. Numerical simulation of scale-up effects of methanol-to-olefins fluidized bed reactors. Chemical Engineering Science[J]. 2017, 第 5 作者171(NOV): 244-255, http://dx.doi.org/10.1016/j.ces.2017.05.007.
[21] 叶茂, 李华, 赵银峰, 张涛, 刘中民. Chapter 5 MTO Processes Development: The Key of Mesoscale Studies. Advances in Chemical Engineering[J]. 2016, 第 2 作者47: 279, http://cas-ir.dicp.ac.cn/handle/321008/148327.
[22] Li, Hua, Ye, Mao, Liu, Zhongmin. A multi-region model for reaction-diffusion process within a porous catalyst pellet. Chemical Engineering Science[J]. 2016, 第 1 作者147: 1-12, http://cas-ir.dicp.ac.cn/handle/321008/170912.
[23] Lu, Bona, Luo, Hao, Li, Hua, Wang, Wei, Ye, Mao, Liu, Zhongmin, Li, Jinghai. Speeding up CFD simulation of fluidized bed reactor for MTO by coupling CRE model. Chemical Engineering Science[J]. 2016, 第 3 作者143(APR): 341-350, http://dx.doi.org/10.1016/j.ces.2016.01.010.
[24] Zhao, Yinfeng, Li, Hua, Ye, Mao, Liu, Zhongmin. 3D Numerical Simulation of a Large Scale MTO Fluidized Bed Reactor. INDUSTRIAL ＆ ENGINEERING CHEMISTRY RESEARCH[J]. 2013, 第 2 作者52(33): 11354-11364, http://www.irgrid.ac.cn/handle/1471x/858481.
[25] 赵银峰, 李华, 叶茂, 刘中民. 3D numerical simulation of a large-scale MTO fluidized bed reactor. 4TH INTERNATIONAL CONFERENCE ON MULTI-SCALE STRUCTURES AND SYSTEMS IN PROCESS ENGINEERING. 2012, 第 2 作者0, http://159.226.238.44/handle/321008/116989.
[26] Li, Hua, Chen, BoZhen, Huang, MingBao. CASPT2 investigation of ethane dissociation and methyl recombination using canonical variational transition state theory. INTERNATIONAL JOURNAL OF CHEMICAL KINETICS[J]. 2008, 第 1 作者40(4): 161-173, http://www.corc.org.cn/handle/1471x/2389159.
[27] Li, Hua, Huang, MingBao. The o-, m-, and p-benzyne radical cations: a theoretical study. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2008, 第 1 作者10(35): 5381-5387, http://www.corc.org.cn/handle/1471x/2388012.
[28] Li, Hua, Yu, ShuYuan, Huang, MingBao, Wang, ZhiXiang. The S-1 states of o-, m-, and p-benzyne studied using multiconfiguration second-order perturbation theory. CHEMICAL PHYSICS LETTERS[J]. 2007, 第 1 作者450(1-3): 12-18, http://www.corc.org.cn/handle/1471x/2380190.

   

（ 1 ） 甲醇制烯烃过程中介尺度催化剂积碳机理及调控机制研究, 参与, 国家级, 2014-01--2017-12
（ 2 ） 甲醇制烯烃工艺过程模拟, 参与, 部委级, 2012-02--2016-12
（ 3 ） 活性位为微孔晶体的多孔催化剂颗粒的反应扩散多区域模型, 主持, 国家级, 2015-01--2017-12
（ 4 ） 甲醇制烯烃过程介尺度机制与调控及其在新一代技术中的示范应用, 参与, 国家级, 2019-01--2021-12

（1）MESO‐SCALE MODEL OF REACTION‐DIFFUSION PROCESS WITHIN A CATALYST PARTICLE FOR   第23届化学反应器国际会议   2018-11-05
（2）Study on the Coke Distribution on Catalyst for MTO Fluidized Bed Reactor-Regenerator System   第八届世界颗粒大会   2018-04-22