计算机模拟技术在生物质转化中的应用研究进展  

Advances in the application of computer simulation technology in biomass conversion

作　　者：郭鹏坤 李攀[1,2] 常春 徐桂转[4] 石晓华[1] 白净[1,2] 方书起[1,2] GUO Pengkun;LI Pan;CHANG Chun;XU Guizhuan;SHI Xiaohua;BAI Jing;FANG Shuqi(School of Chemical Engineering and Energy,Zhengzhou University,Zhengzhou 450001,Henan,China;Henan Outstanding Foreign Scientists’Workroom,Zhengzhou 450001,Henan,China;Key Laboratory of Biomass Chemical Engineering of Ministry of Education,Zhejiang University,Hangzhou 310027,Zhejiang,China;College of Mechanical and Electrical Engineering,Henan Agricultural University,Zhengzhou 450002,Henan,China)

机构地区：[1]郑州大学化工与能源学院,河南郑州450001 [2]河南省杰出外籍科学家工作室,河南郑州450001 [3]浙江大学生物质化工教育部重点实验室,浙江杭州310027 [4]河南农业大学机电工程学院,河南郑州450002

出　　处：《化工进展》2020年第8期3027-3040,共14页Chemical Industry and Engineering Progress

基　　金：生物质化工教育部重点实验室(浙江大学)开放基金(2018BCE001);河南省杰出外籍科学家工作室生物质资源加工与高效利用项目(GZS2018004)。

摘　　要：生物质是指源于动植物的、具有碳固定能力的可再生资源。本文综述了计算机模拟在生物质转化中的研究进展。首先介绍了生物质转化利用的主要技术,包括生物质气化、液化、物理转化、生物转化等。在此基础上,总结了利用计算机模拟技术辅助生物质转化研究的应用进展,包括基于热力学模型和动力学模型的流程模拟Aspen Plus、PRO/Ⅱ,以量子化学为基础的分子模拟Gaussian 09w、Materials Studio,对多个参数交互作用效果分析并优化的条件优化模拟Design Expert等。同时,概述了全生命周期评估(life cycle assessment,LCA)、神经网络模拟(artificial neural networks,ANNs)、数值模拟在生物质转化中的应用,最后对计算机模拟在生物质转化中的发展应用进行了展望,指出应继续研究贴合生物质转化过程,避免对真实过程简化的模型,同时进一步研究通过不同模拟的复合来增强模拟效果的可靠性。Biomass is a renewable energy source that is derived from animals and plants and has carbon fixation capabilities.This paper reviews the research progress of computer simulation in biomass conversion.Firstly,the main conversion and utilization technologies of biomass are introduced,which includes biomass gasification,liquefaction,physical conversion,bioconversion,etc.On the basis,the application progress of computer simulation assisting biomass conversion research is summarized,including process simulation based on thermodynamic model and kinetic model Aspen Plus and PRO/Ⅱ,and the molecular simulation based on quantum chemistry Gaussian 09 w and Materials Studio,and the condition optimization simulation based on the analysis of the interaction of multiple parameters and the optimization Design Expert.Meanwhile,the application of life cycle assessment(LCA),neural network simulation(artificial neural networks,ANNs),and numerical simulation in biomass conversion are overviewed.Finally,the future development of computer simulation in biomass conversion is prospected.It is pointed out that it should continue to study the process which conforms biomass conversion,avoiding the model of simplifying the real process,and further enhance the reliability of simulation effect through the combination of different simulations.

关 键 词：生物质 流程模拟 分子模拟 条件优化模拟 

分 类 号：S216.2[农业科学—农业机械化工程]