（1）工业过程多相流基础
　　多相流反应过程广泛存在于能源、化工、环境、生化等过程工业中，具有复杂的多尺度特征。理解复杂多相流动的结构演化、相间作用以及热质传递规律对过程工艺的设计放大、调控优化具有重要意义。本课题组建立了基于能量最小多尺度方法的双气泡理论模型，阐明了宏观流域过渡的介尺度物理机制。这一理论模型还用于计算流体力学模拟中的相间曳力、气泡/液滴聚并破碎及湍流模型的开发，实现了工艺关键参数的准确模拟，用于工艺优化、过程强化和诊断。针对气固流态化体系，课题组聚焦于工业过程中的颗粒粘结、失流现象的研究，揭示颗粒粘结机制，探究流型转变和异常流态化行为规律，旨在建立颗粒粘结与流态化之间的关联，为流化床的优化调控提供科学指导。在模拟方法方面，致力于发展多相流高精度模拟与并行计算方法，开发LBM-LES等大规模快速并行算法，实现大型工业装置的模拟优化。（5）大规模反应分子动力学模拟
面向国家能源利用重大需求，将人工智能、高性能计算、化学信息学相结合，致力于发展基于大规模反应分子动力学模拟、反应机理数据库、人工智能驱动的反应机理知识提取新方法，为国防新燃料、新材料的设计优化提供理论支撑，从基础研究助力化工生产的智能化、低碳化。
在方法发展和应用均取得突破进展：将基于GPU的高性能计算与化学信息学处理化学结构的方法相结合，建立并持续发展领先的、具有自主知识产权的模拟计算平台GMD-Reax和化学反应分析与可视化平台VARxMD；开拓了民用和国防领域的领先应用，揭示了固体(包括煤、生物质、含能材料)和液体燃料(包括石油、碳氢燃料和生物油等)在高温高压极端条件下热解与氧化、以及温和催化等复杂过程的全景式反应机理。

序号	文章标题	期刊名称	DOI
1	Proton exchange membrane water electrolysis at high current densities: Response time and gas‐water distribution	AICHE Journal	https://doi.org/10.1002/aic.18223
2	Characterizing bubble behavior in a pseudo-2D fluidized bed of wet particles	AICHE Journal	https://doi.org/10.1002/aic.18207
3	Optimization of Slurry Loop Reactors by Understanding the Complex Mesoscale Structure of Liquid–Solid Flow	ACS Engineering AU	https://doi.org/10.1021/acsengineeringau.1c00032
4	CFD–DEM simulations of wet particles fluidization with a new evolution model for liquid bridge	AICHE Journal	https://doi.org/10.1002/aic.17681
5	Modeling and Optimization of Flow Distribution in Multistage Pipe Distributors	AICHE Journal	https://doi/10.1002/aic.17462
6	Fluidization of Swelling Particles at Elevated Temperatures	Ind. Eng. Chem. Res	https://doi/10.1021/acs.iecr.3c00304
7	基于介尺度稳定性条件的多相流曳力与群体平衡模型	化工学报	https://hgxb.cip.com.cn/CN/10.11949/0438-1157.20220450
8	内置涡流发生器的管内过冷沸腾与强化换热的模拟	过程工程学报	https://www.jproeng.com/CN/10.12034/j.issn.1009-606X.218281
9	大型反应器内管式气体分布器的研究进展	煤炭学报	http://www.chinacaj.net/d/file/48-2020-S2/951fd4ad6a0c98c74f667d644f6fdfda.pdf
10	洗涤冷却室气液两相流的模拟及结构优化	过程工程学报	https://www.jproeng.com/CN/abstract/abstract3768.shtml
11	搅拌槽中酯化反应热失控的CFD模拟	过程工程学报	https://www.jproeng.com/CN/10.12034/j.issn.1009-606X.221317
12	CO2微气泡强化纳米碳酸钙的制备及传递-反应分析	过程工程学报	https://www.jproeng.com/CN/10.12034/j.issn.1009-606X.222450
13	Bubble Size Distribution in a Bubble Column with Vertical Tube Internals: Experiments and CFD‐PBM Simulations	AICHE Journal	https://doi.org/10.1002/aic.17755
14	Bubble-induced turbulence in CFD simulation of bubble columns. Part I: Coupling of SIT and BIT	Chem. Eng. Sci	https://doi.org/10.1016/j.ces.2023.118528
15	A new drag model for CFD modeling of bubble columns with surfactant	Chem. Eng. Journal	https://doi.org/10.1016/j.cej.2022.140682
16	Modeling Partition Coefficient of Liquid Droplets Impacting on Particles by Direct Numerical Simulation	Chem. Eng. Sci	https://doi.org/10.1016/j.ces.2022.117553
17	Lattice Boltzmann Simulation of Drop Splitting in a Fractal Tree-Like Microchannel	Chem. Eng. Sci	https://doi.org/10.1016/j.ces.2021.117277
18	Hydrodynamics in Bubble Columns with Helically-Finned Tube Internals: Experiments and CFD-PBM Simulation	Chem. Eng. Sci	https://doi.org/10.1016/j.ces.2021.116674
19	Characterizing Regime Transitions in a Bubble Column with Internals	AIChE Journal	https://doi.org/10.1002/aic.17167
20	Modeling the Effects of Solid Particles in CFD-PBM Simulation of Slurry Bubble Columns	Chem. Eng. Sci	https://doi.org/10.1016/j.ces.2020.115743
21	Effects of liquid property on onset velocity of circulating fluidization in liquid-solid systems: A CFD-DEM simulation	Powder Technology	https://doi.org/10.1016/j.powtec.2020.01.051
22	Characterizing Regime Transitions in a Bubble Column with Internals	AICHE Journal	https://doi.org/10.1002/aic.17167
23	Regime Mapping of Multiple Breakup of Droplets in Shear Flow by Phase-field Lattice Boltzmann Simulation	Chem. Eng. Sci	https://doi.org/10.1016/j.ces.2021.116673